Keith Gubbins

Shi, K., Smith, E. R., Santiso, E. E., & Gubbins, K. E. (2023). A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges. JOURNAL OF CHEMICAL PHYSICS, 158(4). https://doi.org/10.1063/5.0132487

An, R., Addington, C. K., Long, Y., Rotnicki, K., Sliwinska-Bartkowiak, M., Thommes, M., & Gubbins, K. E. (2023). The Nanoscale Wetting Parameter and Its Role in Interfacial Phenomena: Phase Transitions in Nanopores. LANGMUIR, 39(51), 18730–18745. https://doi.org/10.1021/acs.langmuir.3c01925

Shi, K., Santiso, E. E., & Gubbins, K. E. (2021). Can we define a unique microscopic pressure in inhomogeneous fluids? JOURNAL OF CHEMICAL PHYSICS, 154(8). https://doi.org/10.1063/5.0044487

Schoen, M., Evans, R., Gubbins, K. E., Rabe, J. P., Thommes, M., & Jackson, G. (2021, July 24). Gerhard Findenegg (1938-2019). MOLECULAR PHYSICS, Vol. 7. https://doi.org/10.1080/00268976.2021.1953272

Shi, K., Santiso, E. E., & Gubbins, K. E. (2020). Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces. LANGMUIR, 36(7), 1822–1838. https://doi.org/10.1021/acs.langmuir.9b03633

Qiao, C., Yu, X., Song, X., Zhao, T., Xu, X., Zhao, S., & Gubbins, K. E. (2020). Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning. LANGMUIR, 36(29), 8527–8536. https://doi.org/10.1021/acs.langmuir.0c01160

Shi, K., Shen, Y., Santiso, E. E., & Gubbins, K. E. (2020). Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(9), 5548–5561. https://doi.org/10.1021/acs.jctc.0c00607

Long, Y., Palmer, J. C., Coasne, B., Shi, K., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2020, May 7). Reply to the 'Comment on "Pressure enhancement in carbon nanopores: a major confinement effect"' by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 22, pp. 9826–9830. https://doi.org/10.1039/c9cp04289j

Hijes, P., Shi, K., Noya, E. G., Santiso, E. E., Gubbins, K. E., Sanz, E., & Vega, C. (2020). The Young-Laplace equation for a solid-liquid interface. JOURNAL OF CHEMICAL PHYSICS, 153(19). https://doi.org/10.1063/5.0032602

Shi, K., Santiso, E. E., & Gubbins, K. E. (2019). Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces. Langmuir, 35(17), 5975–5986. https://doi.org/10.1021/ACS.LANGMUIR.9B00440

Jazdzewska, M., Sliwinska-Bartkowiak, M., Domin, K., Chudoba, D. M., Beskrovnyi, A. I., Neov, D. S., & Gubbins, K. E. (2019). Structure of ice confined in carbon and silica nanopores. BULLETIN OF MATERIALS SCIENCE, 42(4). https://doi.org/10.1007/s12034-019-1846-9

Shi, K., Gu, K., Shen, Y., Srivastava, D., Santiso, E. E., & Gubbins, K. E. (2018). High-density equation of state for a two-dimensional Lennard-Jones solid. The Journal of Chemical Physics, 148(17), 174505. https://doi.org/10.1063/1.5029488

Gubbins, K. E., Gu, K., Huang, L., Long, Y., Mansell, J. M., Santiso, E. E., … Srivastava, D. (2018). Surface-Driven High-Pressure Processing. ENGINEERING, 4(3), 311–320. https://doi.org/10.1016/j.eng.2018.05.004

Addington, C. K., Long, Y., & Gubbins, K. E. (2018). The pressure in interfaces having cylindrical geometry. The Journal of Chemical Physics, 149(8), 084109. https://doi.org/10.1063/1.5037054

An, R., Huang, L., Mineart, K. P., Dong, Y., Spontak, R. J., & Gubbins, K. E. (2017). Adhesion and friction in polymer films on solid substrates: conformal sites analysis and corresponding surface measurements. Soft Matter, 13(19), 3492–3505. https://doi.org/10.1039/c7sm00261k

Srivastava, D., Santiso, E., Gubbins, K., & Barroso da Silva, F. L. (2017). Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins. Langmuir, 33(42), 11417–11428. https://doi.org/10.1021/ACS.LANGMUIR.7B02271

Srivastava, D., Santiso, E., Gubbins, K. E., & Silva, F. L. B. (2017). Computationally Mapping pKa Shifts due to the Presence of a Polyelectrolyte Chain around Milk Proteins. Langmuir, 33, 11417–11428.

Addington, C. K., Mansell, J. M., & Gubbins, K. E. (2017). Computer simulation of conductive linear sulfur chains confined in carbon nanotubes. Molecular Simulation, 43(7), 519–525. https://doi.org/10.1080/08927022.2016.1269259

Sliwinska-Bartkowiak, M., Jazdzewska, M., Domin, K., & Gubbins, K. E. (2017). Effect of Confinement on Melting in Nanopores. Spin Orbitronics and Topological Properties of Nanostructures. Presented at the Symmetry and Structural Properties of Condensed Matter. https://doi.org/10.1142/9789813234345_0007

Jain, S. K., Pellenq, R. J.-M., Gubbins, K. E., & Peng, X. (2017). Molecular Modeling and Adsorption Properties of Ordered Silica-Templated CMK Mesoporous Carbons. LANGMUIR, 33(9), 2109–2121. https://doi.org/10.1021/acs.langmuir.6b04169

Srivastava, D., Santiso, E. E., & Gubbins, K. E. (2017). Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions. Langmuir, 33(42), 11231–11245. https://doi.org/10.1021/acs.langmuir.7b02260

Srivastava, D., Turner, C. H., Santiso, E. E., & Gubbins, K. E. (2017). The Nitric Oxide Dimer Reaction in Carbon Nanopores. The Journal of Physical Chemistry B, 122(13), 3604–3614. https://doi.org/10.1021/acs.jpcb.7b10876

Hu, Y., Huang, L., Zhao, S., Liu, H., & Gubbins, K. E. (2016). Effect of confinement in nano-porous materials on the solubility of a supercritical gas. Molecular Physics, 114(22), 3294–3306. https://doi.org/10.1080/00268976.2016.1229871

An, R., Huang, L., Long, Y., Kalanyan, B., Lu, X., & Gubbins, K. E. (2016). Liquid–Solid Nanofriction and Interfacial Wetting. Langmuir, 32(3), 743–750. https://doi.org/10.1021/acs.langmuir.5b04115

Cattes, S. M., Gubbins, K. E., & Schoen, M. (2016). Mean-field density functional theory of a nanoconfined classical, three-dimensional Heisenberg fluid. I. The role of molecular anchoring. JOURNAL OF CHEMICAL PHYSICS, 144(19). https://doi.org/10.1063/1.4949330

Gubbins, K. E. (2016, May 25). Perturbation theories of the thermodynamics of polar and associating liquids: A historical perspective. FLUID PHASE EQUILIBRIA, Vol. 416, pp. 3–17. https://doi.org/10.1016/j.fluid.2015.12.043

Domin, K., Chan, K.-Y., Yung, H., Gubbins, K. E., Jarek, M., Sterczynska, A., & Sliwinska-Bartkowiak, M. (2016). Structure of Ice in Confinement: Water in Mesoporous Carbons. Journal of Chemical & Engineering Data, 61(12), 4252–4260. https://doi.org/10.1021/acs.jced.6b00607

Huang, L., & Gubbins, K. E. (2015). Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation. Zeitschrift Für Physikalische Chemie, 229(7-8), 1211–1223. https://doi.org/10.1515/zpch-2014-0621

Sliwinska-Bartkowiak, M., Jazdzewska, M., Trafas, M., Kaczmarek-Klinowska, M., & Gubbins, K. E. (2015). Melting of Eutectic Mixtures in Silica and Carbon Nanopores. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 60(11), 3093–3100. https://doi.org/10.1021/acs.jced.5b00131

Sliwinska-Bartkowiak, M., Sterczynska, A., Long, Y., & Gubbins, K. E. (2014). Influence of microroughness on the wetting properties of nano-porous silica matrices. MOLECULAR PHYSICS, Vol. 112, pp. 2365–2371. https://doi.org/10.1080/00268976.2014.935820

Coasne, B., Long, Y., & Gubbins, K. E. (2014). Pressure effects in confined nanophases. MOLECULAR SIMULATION, 40(7-9), 721–730. https://doi.org/10.1080/08927022.2013.829227

Gubbins, K. E., Long, Y., & Śliwinska-Bartkowiak, M. (2014). Thermodynamics of confined nano-phases. The Journal of Chemical Thermodynamics, 74, 169–183. https://doi.org/10.1016/j.jct.2014.01.024

Huang, L., Gubbins, K. E., Li, L., & Lu, X. (2014). Water on Titanium Dioxide Surface: A Revisiting by Reactive Molecular Dynamics Simulations. LANGMUIR, 30(49), 14832–14840. https://doi.org/10.1021/la5037426

Huang, L., Seredych, M., Bandosz, T. J., van Duin, A. C. T., Lu, X., & Gubbins, K. E. (2013). Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal. The Journal of Chemical Physics, 139(19), 194707. https://doi.org/10.1063/1.4832039

Diallo, S. O., Jazdzewska, M., Palmer, J. C., Mamontov, E., Gubbins, K. E., & Sliwinska-Bartkowiak, M. (2013). Dynamics of nanoconfined water under pressure. PHYSICAL REVIEW E, 88(2). https://doi.org/10.1103/physreve.88.022316

Long, Y., Śliwińska-Bartkowiak, M., Drozdowski, H., Kempiński, M., Phillips, K. A., Palmer, J. C., & Gubbins, K. E. (2013). High pressure effect in nanoporous carbon materials: Effects of pore geometry. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 437, 33–41. https://doi.org/10.1016/j.colsurfa.2012.11.024

Long, Y., Palmer, J. C., Coasne, B., Sliwinska-Bartkowiak, M., Jackson, G., Mueller, E. A., & Gubbins, K. E. (2013). On the molecular origin of high-pressure effects in nanoconfinement: The role of surface chemistry and roughness. The Journal of Chemical Physics, 139(14), 144701. https://doi.org/10.1063/1.4824125

Huang, L., Bandosz, T., Joshi, K. L., Duin, A. C. T., & Gubbins, K. E. (2013). Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation. JOURNAL OF CHEMICAL PHYSICS, 138(3). https://doi.org/10.1063/1.4774332

Gubbins, K. E. (2013). [Review of The theory of non-electrolyte solutions: an historical review]. MOLECULAR PHYSICS, 111(24), 3666–3697. https://doi.org/10.1080/00268976.2013.831140

Miao, M., Liu, Y., Wang, Q., Wu, T., Huang, L., Gubbins, K. E., & Nardelli, M. B. (2012). Activation of water on the TiO2 (110) surface: The case of Ti adatoms. JOURNAL OF CHEMICAL PHYSICS, 136(6). https://doi.org/10.1063/1.3682781

Phillips, K. A., Palmer, J. C., & Gubbins, K. E. (2012). Analysis of the solvation structure of rubidium bromide under nanoconfinement. MOLECULAR SIMULATION, 38(14-15), 1209–1220. https://doi.org/10.1080/08927022.2012.713484

Palmer, J. C., & Gubbins, K. E. (2012). Atomistic models for disordered nanoporous carbons using reactive force fields. MICROPOROUS AND MESOPOROUS MATERIALS, 154, 24–37. https://doi.org/10.1016/j.micromeso.2011.08.017

Greschek, M., Gubbins, K. E., & Schoen, M. (2012). Imprinting substrate structures onto a nematic liquid crystal. JOURNAL OF CHEMICAL PHYSICS, 137(14). https://doi.org/10.1063/1.4757391

Gubbins, K. E., & Meunier, M. (2012). Molecular Simulation 25th Anniversary Symposium: A Festschrift for Professor N. Quirke. MOLECULAR SIMULATION, Vol. 38, pp. 1169–1170. https://doi.org/10.1080/08927022.2012.709633

Wei, M.-J., Zhang, L., Lu, L., Zhu, Y., Gubbins, K. E., & Lu, X. (2012). Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study. Physical Chemistry Chemical Physics, 14(48), 16536. https://doi.org/10.1039/C2CP40687J

Huang, L., Joshi, K. L., Duin, A. C. T. van, Bandosz, T. J., & Gubbins, K. E. (2012). ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework. Physical Chemistry Chemical Physics, 14(32), 11327. https://doi.org/10.1039/c2cp41511a

Rosenthal, G., Gubbins, K. E., & Klapp, S. H. L. (2012). Self-assembly of model amphiphilic Janus particles. JOURNAL OF CHEMICAL PHYSICS, 136(17). https://doi.org/10.1063/1.4707954

Śliwińska-Bartkowiak, M., Drozdowski, H., Kempiński, M., Jażdżewska, M., Long, Y., Palmer, J. C., & Gubbins, K. E. (2012). Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres. Physical Chemistry Chemical Physics, 14(19), 7145. https://doi.org/10.1039/c2cp22111j

Long, Y., Palmer, J. C., Coasne, B., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2012). Under pressure: Quasi-high pressure effects in nanopores. MICROPOROUS AND MESOPOROUS MATERIALS, 154, 19–23. https://doi.org/10.1016/j.micromeso.2011.07.017

Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. (2011). Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(9), 3748–3757. https://doi.org/10.1039/c0cp02205e

Palmer, J. C., Moore, J. D., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. (2011). Adsorptive behavior of CO2, CH4 and their mixtures in carbon nanospace: a molecular simulation study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(9), 3985–3996. https://doi.org/10.1039/c0cp02281k

Ratajczak, B., Śliwinska-Bartkowiak, M., Kozioł, T., Coasne, B., & Gubbins, K. E. (2011). An Apparent Critical Point in Binary Mixtures of Nitrotoluene with Alkanes: Experimental and Simulation Study. Journal of Computational Methods in Sciences and Engineering, 10, 575–586.

Jazdzewska, M., Sliwinska-Bartkowiak, M. M., Beskrovnyy, A. I., Vasilovskiy, S. G., Ting, S.-W., Chan, K.-Y., … Gubbins, K. E. (2011). Novel ice structures in carbon nanopores: pressure enhancement effect of confinement. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(19), 9008–9013. https://doi.org/10.1039/c0cp02797a

Long, Y., Palmer, J. C., Coasne, B., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2011). Pressure enhancement in carbon nanopores: a major confinement effect. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(38), 17163–17170. https://doi.org/10.1039/c1cp21407a

Palmer, J. C., Moore, J. D., Brennan, J. K., & Gubbins, K. E. (2011). Simulating Local Adsorption Isotherms in Structurally Complex Porous Materials: A Direct Assessment of the Slit Pore Model. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2(3), 165–169. https://doi.org/10.1021/jz1015668

Gubbins, K. E., Liu, Y.-C., Moore, J. D., & Palmer, J. C. (2011). The role of molecular modeling in confined systems: impact and prospects. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(1), 58–85. https://doi.org/10.1039/c0cp01475c

Gray, C. G., Gubbins, K. E., & Joslin, C. G. (2011). Theory of Molecular FluidsVolume 2: Applications. https://doi.org/10.1093/acprof:oso/9780198556213.001.0001

Petit, C., Huang, L., Jagiello, J., Kenvin, J., Gubbins, K. E., & Bandosz, T. J. (2011). Toward Understanding Reactive Adsorption of Ammonia on Cu-MOF/Graphite Oxide Nanocomposites. LANGMUIR, 27(21), 13043–13051. https://doi.org/10.1021/la202924y

Moore, J. D., Palmer, J. C., Liu, Y.-C., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. (2010, June 15). Adsorption and diffusion of argon confined in ordered and disordered microporous carbons. APPLIED SURFACE SCIENCE, Vol. 256, pp. 5131–5136. https://doi.org/10.1016/j.apsusc.2009.12.071

Palmer, J. C., Moore, J. D., Brennan, J. K., & Gubbins, K. E. (2011). Adsorption and diffusion of argon in disordered nanoporous carbons. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 17(1), 189–199. https://doi.org/10.1007/s10450-010-9308-0

Liu, Y., Huang, L., Gubbins, K. E., & Nardelli, M. B. (2010). Dissociation of water over Ti-decorated C60. The Journal of Chemical Physics, 133(8), 084510. https://doi.org/10.1063/1.3469813

Liu, Y.-C., Moore, J. D., Roussel, T. J., & Gubbins, K. E. (2010). Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(25), 6632–6640. https://doi.org/10.1039/b927152j

Coasne, B., Czwartos, J., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2010). Freezing of mixtures confined in silica nanopores: Experiment and molecular simulation. JOURNAL OF CHEMICAL PHYSICS, 133(8). https://doi.org/10.1063/1.3464279

Sliwinska-Bartkowiak, M., Jazdzewska, M., Gubbins, K. E., & Huang, L. (2010). Melting Behavior of Bromobenzene within Carbon Nanotubes. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 55(10), 4183–4189. https://doi.org/10.1021/je1002576

Palmer, J. C., Llobet, A., Yeon, S.-H., Fischer, J. E., Shi, Y., Gogotsi, Y., & Gubbins, K. E. (2010). Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics. CARBON, 48(4), 1116–1123. https://doi.org/10.1016/j.carbon.2009.11.033

Gubbins, K. E., & Moore, J. D. (2010, April 7). Molecular Modeling of Matter: Impact and Prospects in Engineering. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, Vol. 49, pp. 3026–3046. https://doi.org/10.1021/ie901909c

Huang, L., Liu, Y.-C., Gubbins, K. E., & Nardelli, M. B. (2010). Ti-decorated C-60 as catalyst for hydrogen generation and storage. APPLIED PHYSICS LETTERS, 96(6). https://doi.org/10.1063/1.3302469

Chen, Q., Moore, J. D., Liu, Y.-C., Roussel, T. J., Wang, Q., Wu, T., & Gubbins, K. E. (2010). Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes. JOURNAL OF CHEMICAL PHYSICS, 133(9). https://doi.org/10.1063/1.3469811

Santiso, E. E., Huang, L., Gubbins, K. E., Kostov, M. K., George, A. M., & Nardelli, M. B. (2009). Ab initio simulations of chemical reactions in nanostructured carbon materials. In V. A. Basiuk & P. Ugliengo (Eds.), Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,

Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. (2009). Adsorption and Structure of Benzene on Silica Surfaces and in Nanopores. LANGMUIR, 25(18), 10648–10659. https://doi.org/10.1021/la900984z

Liu, Y.-C., Moore, J. D., Chen, Q., Roussel, T. J., Wang, Q., & Gubbins, K. E. (2009). Crossover from Single-File to Fickian Diffusion in Carbon Nanotubes and Nanotube Bundles: Pure Components and Mixtures. In C. Chmelik, N. Kanellopoulos, J. Kärger, & D. Theodorou (Eds.), Diffusion Fundamentals III: Athens 2009 (pp. 164–182). Leipzig: Leipziger Universitätsverlag.

Palmer, J. C., Brennan, J. K., Hurley, M. M., Balboa, A., & Gubbins, K. E. (2009). Detailed structural models for activated carbons from molecular simulation. CARBON, 47(12), 2904–2913. https://doi.org/10.1016/j.carbon.2009.06.037

Coasne, B., Czwartos, J., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2009). Effect of Pressure on the Freezing of Pure Fluids and Mixtures Confined in Nanopores. JOURNAL OF PHYSICAL CHEMISTRY B, 113(42), 13874–13881. https://doi.org/10.1021/jp9031699

Chen, Q., Wang, Q., Liu, Y.-C., Wu, T., Kang, Y., Moore, J. D., & Gubbins, K. E. (2009). Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes. JOURNAL OF CHEMICAL PHYSICS, 131(1). https://doi.org/10.1063/1.3148025

Roussel, T., Bichara, C., Pellenq, R. J.-M., & Gubbins, K. E. (2009). H2 Adsorption in Pristine and Li-Doped Carbon Replicas of FAU and EMT Zeolites. In S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos, & N. A. Seaton (Eds.), Characterization of Porous Solids VIII: Proceedings of the 8th International Conference on Characterization of Porous Solids (Vol. 318, pp. 32–39). https://doi.org/10.1039/9781847559418-00032

Palmer, J. C., Jain, S. K., Gubbins, K. E., Cohaut, N., Fischer, J. E., Dash, R. K., & Gogotsi, Y. (2009). Hybrid Reverse Monte Carlo Simulations of Nano-Porous Carbons. In S. Kaskel, P. Llewellyn, F. Rodriguez-Reinsos, & N. A. Seaton (Eds.), Characterization of Porous Solids VIII, Proceedings of the 8th International Conference on Characterization of Porous Solids (Vol. 318, pp. 56–63). Cambridge: Royal Society of Chemistry.

Roussel, T., Bichara, C., Gubbins, K. E., & Pellenq, R. J.-M. (2009). Hydrogen storage enhanced in Li-doped carbon replica of zeolites: A possible route to achieve fuel cell demand. JOURNAL OF CHEMICAL PHYSICS, 130(17). https://doi.org/10.1063/1.3122382

Czwartos, J., Sliwinska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. (2009). Melting of mixtures in silica nanopores. PURE AND APPLIED CHEMISTRY, 81(10), 1953–1959. https://doi.org/10.1351/PAC-CON-09-01-15

Huang, L., Rocca, D., Baroni, S., Gubbins, K. E., & Nardelli, M. B. (2009). Molecular design of photoactive acenes for organic photovoltaics. JOURNAL OF CHEMICAL PHYSICS, 130(19). https://doi.org/10.1063/1.3133361

Moore, J. D., & Gubbins, K. E. (2009). Multiscale Modeling of the Self-Assembly of Nonionic Poly(oxyethylene) Alkyl Ether Surfactants in Bulk and on Solid Surfaces. Abstracts of Papers of the American Chemical Society, 237.

Gubbins, K. E. (2009). Surface Nanostructure, Diffusion and Catalysis: The Role of Confinement and Surface Chemistry. Abstracts of Papers of the American Chemical Society, 237.

Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2008). A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons. JOURNAL OF CHEMICAL PHYSICS, 128(3). https://doi.org/10.1063/1.2819238

Huang, L., Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2008). Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation. JOURNAL OF CHEMICAL PHYSICS, 128(21). https://doi.org/10.1063/1.2931456

Liu, Y.-C., Shen, J.-W., Gubbins, K. E., Moore, J. D., Wu, T., & Wang, Q. (2008). Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes. PHYSICAL REVIEW B, 77(12). https://doi.org/10.1103/physrevb.77.125438

Sliwinska-Bartkowiak, M., Jazdzewska, M., Huang, L. L., & Gubbins, K. E. (2008). Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(32), 4909–4919. https://doi.org/10.1039/b808246d

Bhattacharya, S., Coasne, B., Hung, F. R., & Gubbins, K. E. (2009). Modeling Micelle-Templated Mesoporous Material SBA-15: Atomistic Model and Gas Adsorption Studies. LANGMUIR, 25(10), 5802–5813. https://doi.org/10.1021/la801560e

Bock, H., Gubbins, K. E., & Pikunic, J. (2008). Models of Porous Carbons. In Adsorption by Carbons (pp. 103–132). https://doi.org/10.1016/b978-008044464-2.50009-2

Shao, Q., Huang, L., Zhou, J., Lu, L., Zhang, L., Lu, X., … Shen, W. (2008). Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10(14), 1896–1906. https://doi.org/10.1039/b719033f

Lisal, M., Cosoli, P., Smith, W. R., Jain, S. K., & Gubbins, K. E. (2008). Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons. FLUID PHASE EQUILIBRIA, 272(1-2), 18–31. https://doi.org/10.1016/j.fluid.2008.07.015

Turner, C. H., Brennan, J. K., Lisal, M., Smith, W. R., Johnson, J. K., & Gubbins, K. E. (2008). Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review. MOLECULAR SIMULATION, Vol. 34, pp. 119–146. https://doi.org/10.1080/08927020801986564

Hung, F. R., Coasne, B., Gubbins, K., Siperstein, F. R., Thommes, M., & Sliwinska-Bartkowiak, M. (2006). A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials. Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 153–160. https://doi.org/10.1016/s0167-2991(07)80021-8

Santiso, E. E., Huang, L., Kostov, M. K., George, A. M., Gubbins, K. E., & Nardelli, M. B. (2007). Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials. In V. A. Basiuk & P. Ugliengo (Eds.), Quantum Chemical Calculations of Surfaces and Interfaces of Materials. Valencia, CA: American Scientific Publishers.

Coasne, B., Jain, S. K., & Gubbins, K. (2007). Adsorption and dynamics of argon in porous carbons. European Physical Journal. Special Topics, 141, 121–125. https://doi.org/10.1141/epjst/e2007-00022-2

Ratajczak, B., Sliwinska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. (2007, December 1). An apparent critical point in binary mixtures of m-nitrotoluene with n-alkanes; experimental and simulation study. JOURNAL OF NON-CRYSTALLINE SOLIDS, Vol. 353, pp. 4565–4569. https://doi.org/10.1016/j.jnoncrysol.2007.01.090

Bock, H., Gubbins, K. E., & Schoen, M. (2007). Anisotropic self-diffusion in nanofluidic structures. JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 15493–15504. https://doi.org/10.1021/jp071861y

Hung, F. R., Bhattacharya, S., Coasne, B., Thommes, M., & Gubbins, K. E. (2007). Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 13(5-6), 425–437. https://doi.org/10.1007/s10450-007-9034-4

Bock, H., Gubbins, K. E., & Klapp, S. H. L. (2007). Coarse graining of nonbonded degrees of freedom. PHYSICAL REVIEW LETTERS, 98(26). https://doi.org/10.1103/physrevlett.98.267801

Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007). Confinement Effects on Chemical Reactions — Toward an Integrated Rational Catalyst Design. ChemInform, 38(34). https://doi.org/10.1002/chin.200734275

Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007, April 30). Confinement effects on chemical reactions - Toward an integrated rational catalyst design. APPLIED SURFACE SCIENCE, Vol. 253, pp. 5570–5579. https://doi.org/10.1016/j.apsusc.2006.12.121

Coasne, B., Czwartos, J., Gubbins, K. E., Hung, F. R., & Sliwinska-Bartkowiak, M. (2007). Confinement effects on freezing of binary mixtures. In Studies in Surface Science and Catalysis (Vol. 160, pp. 667–674). https://doi.org/10.1016/s0167-2991(07)80086-3

Dietsch, O., Eltekov, A., Bock, H., Gubbins, K. E., & Findenegg, G. H. (2007). Crossover from normal to inverse temperature dependence in the adsorption of nonionic surfactants at hydrophilic surfaces and pore walls. JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 16045–16054. https://doi.org/10.1021/jp0747656

Coasne, B., Jain, S. K., Naamar, L., & Gubbins, K. E. (2007). Freezing of argon in ordered and disordered porous carbon. PHYSICAL REVIEW B, 76(8). https://doi.org/10.1103/physrevb.76.085416

Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. (2008). Isomerization kinetics of small hydrocarbons in confinement. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 14(2-3), 181–188. https://doi.org/10.1007/s10450-007-9075-8

Bhattacharya, S., Coasne, B., Hung, F. R., & Gubbins, K. (2006). Modeling triblock surfactant templated mesoporous silicas (MCF and SBA-15): A mimetic simulation study. Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 527–534. https://doi.org/10.1016/s0167-2991(07)80068-1

Shao, Q., Huang, L. L., Zhou, J., Lu, L. H., Zhang, L. Z., Lu, X. H., … al. (2007). Molecular dynamics study on diameter effect in structure of ethanol molecules confined in single-walled carbon nanotubes. JOURNAL OF PHYSICAL CHEMISTRY C, 111(43), 15677–15685. https://doi.org/10.1021/jp0736140

Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. (2007). Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 13(5-6), 485–490. https://doi.org/10.1007/s10450-007-9051-3

Jain, S. K., Pellenq, R. J. M., & Gubbins, K. E. (2007). STRUCTURAL MODELING OF POROUS CARBONS USING A HYBRID REVERSE MONTE CARLO METHOD. Adsorption. Presented at the Selected Reports at the 4th Pacific Basin Conference on Adsorption Science and Technology. https://doi.org/10.1142/9789812770264_0007

Jain, S. K., Fuhr, J., Pellenq, R. J. M., Pikunic, J. P., Bichara, C., & Gubbins, K. (2006). Stability of porous carbon structures obtained from reverse Monte Carlo using tight binding and bond order Hamiltonians. Characterization of porous solids vii - proceedings of the 7th international symposium on the characterization of porous solids (cops-vii), aix-en-provence, france, 26-28 may 2005, 160, 169–176. https://doi.org/10.1016/s0167-2991(07)80023-1

Coasne, B., Gubbins, K. E., Hung, F. R., & Jain, S. K. (2006). Adsorption and structure of argon in activated porous carbons. MOLECULAR SIMULATION, 32(7), 557–566. https://doi.org/10.1080/08927020600675707

Coasne, B., Jain, S. K., & Gubbins, K. E. (2006). Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons. MOLECULAR PHYSICS, Vol. 104, pp. 3491–3499. https://doi.org/10.1080/00268970601012736

Santiso, E. E., George, A. M., Gubbins, K. E., & Nardelli, M. B. (2006). Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde. JOURNAL OF CHEMICAL PHYSICS, 125(8). https://doi.org/10.1063/1.2220566

Alba-Simionesco, C., Coasne, B., Dosseh, G., Dudziak, G., Gubbins, K. E., Radhakrishnan, R., & Sliwinska-Bartkowiak, M. (2006). [Review of Effects of confinement on freezing and melting]. JOURNAL OF PHYSICS-CONDENSED MATTER, 18(6), R15–R68. https://doi.org/10.1088/0953-8984/18/6/R01

Bhattacharya, S., & Gubbins, K. E. (2006). Fast method for computing pore size distributions of model materials. LANGMUIR, 22(18), 7726–7731. https://doi.org/10.1021/la052651k

Coasne, B., Jain, S. K., & Gubbins, K. E. (2006). Freezing of fluids confined in a disordered nanoporous structure. Physical Review Letters, 97(10).

Ohba, T., Inaguma, Y., Kondo, A., Kanoh, H., Noguchi, H., Gubbins, K. E., … Kaneko, K. (2006). GCMC simulations of dynamic structural change of Cu-organic crystals with N-2 adsorption. JOURNAL OF EXPERIMENTAL NANOSCIENCE, 1(1), 91–95. https://doi.org/10.1080/17458080500447241

Nguyen, T., Bhatia, S., Jain, S., & Gubbins, K. (2006). Hybrid Reverse Monte Carlo Reconstruction and Simulation Studies. 2006 International Conference on Nanoscience and Nanotechnology. Presented at the 2006 International Conference on Nanoscience and Nanotechnology. https://doi.org/10.1109/iconn.2006.340708

Silbermann, JR, Klapp, S. H. L., Schoen, M., Chennamsetty, N., Bock, H., & Gubbins, K. E. (2006). Mesoscale modeling of complex binary fluid mixtures: Towards an atomistic foundation of effective potentials. JOURNAL OF CHEMICAL PHYSICS, 124(7). https://doi.org/10.1063/1.2161207

Jain, S. K., Gubbins, K. E., Pellenq, R. J.-M., & Pikunic, J. P. (2006, October). Molecular modeling and adsorption properties of porous carbons. CARBON, Vol. 44, pp. 2445–2451. https://doi.org/10.1016/j.carbon.2006.04.034

Jain, S. K., Pellenq, R. J.-M., Pikunic, J. P., & Gubbins, K. E. (2006). Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method. LANGMUIR, 22(24), 9942–9948. https://doi.org/10.1021/la053402z

Jain, S. K., & Gubbins, K. E. (2007). Ring connectivity: Measuring network connectivity in network covalent solids. LANGMUIR, 23(3), 1123–1130. https://doi.org/10.1021/la0534017

Striolo, A., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. (2006). Simulated water adsorption in chemically heterogeneous carbon nanotubes. JOURNAL OF CHEMICAL PHYSICS, 124(7). https://doi.org/10.1063/1.2171349

Nguyen, T. X., Bhatia, S. K., Jain, S. K., & Gubbins, K. E. (2006). Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies. MOLECULAR SIMULATION, 32(7), 567–577. https://doi.org/10.1080/08927020600675699

Santiso, E. E., George, A. M., Turner, C. H., Kostov, M. K., Gubbins, K. E., Buongiorno-Nardelli, M., & Sliwinska-Bartkowiak, M. (2005, October 31). Adsorption and catalysis: The effect of confinement on chemical reactions. APPLIED SURFACE SCIENCE, Vol. 252, pp. 766–777. https://doi.org/10.1016/j.apsusc.2005.02.101

Coasne, B., Hung, F. R., Pellenq, R. J. M., Siperstein, F. R., & Gubbins, K. E. (2006). Adsorption of Simple Gases in MCM-41 Materials: The Role of Surface Roughness. LANGMUIR, 22(1), 194–202. https://doi.org/10.1021/la051676g

Jazdzewska, M., Hung, F. R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. (2005). An experimental study of melting of CCl4 in carbon nanotubes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7(22), 3884–3887. https://doi.org/10.1039/b510245f

Pikunic, J., Llewellyn, P., Pellenq, R., & Gubbins, K. E. (2005). Argon and nitrogen adsorption in disordered nanoporous carbons: Simulation and experiment. LANGMUIR, 21(10), 4431–4440. https://doi.org/10.1021/la047165w

Chennamsetty, N., Bock, H., & Gubbins, K. E. (2005). Coarse-grained potentials from Widom's particle insertion method. MOLECULAR PHYSICS, 103(21-23), 3185–3193. https://doi.org/10.1080/00268970500208658

Chennamsetty, N., Bock, H., Scanu, L. F., Siperstein, F. R., & Gubbins, K. E. (2005). Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide. JOURNAL OF CHEMICAL PHYSICS, 122(9). https://doi.org/10.1063/1.1855291

Kostov, M. K., Santiso, E. E., George, A. M., Gubbins, K. E., & Nardelli, M. B. (2005). Dissociation of water on defective carbon substrates. PHYSICAL REVIEW LETTERS, 95(13). https://doi.org/10.1103/physrevlett.95.136105

Coasne, B., Gubbins, K. E., & Pellenq, R. J. M. (2005). Domain theory for capillary condensation hysteresis. PHYSICAL REVIEW B, 72(2). https://doi.org/10.1103/physrevb.72.024304

Santiso, E. E., George, A. M., Sliwinska-bartkowiak, M., Nardelli, M. B., & Gubbins, K. E. (2005). Effect of Confinement on Chemical Reactions. Adsorption, 11(S1), 349–354. https://doi.org/10.1007/s10450-005-5949-9

Sliwinska-Bartkowiak, M., Hung, F. R., Santiso, E. E., Coasne, B., Dudziak, G., Siperstein, F. R., & Gubbins, K. E. (2005). Effect of Confinement on Freezing of CCl4 in Cylindrical Pores. Adsorption, 11(S1), 391–396. https://doi.org/10.1007/s10450-005-5956-x

Striolo, A., Gubbins, K. E., Gruszkiewicz, M. S., Cole, D. R., Simonson, J. M., & Chialvo, A. A. (2005). Effect of temperature on the adsorption of water in porous carbons. LANGMUIR, 21(21), 9457–9467. https://doi.org/10.1021/la051120t

Jain, S. K., Pikunic, J. P., Pellenq, R. J. M., & Gubbins, K. E. (2005). Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 355–360. https://doi.org/10.1007/s10450-005-5950-3

Czwartos, J., Coasne, B., Gubbins, K. E., Hung, F. R., & Sliwinska-Bartkowiak, M. (2005). Freezing and melting of azeotropic mixtures confined in nanopores: experiment and molecular simulation. MOLECULAR PHYSICS, 103(21-23), 3103–3113. https://doi.org/10.1080/00268970500200101

Coasne, B., Czwartos, J., Gubbins, K. E., Hung, F. R., & Sliwinska-Bartkowiak, M. (2005). Freezing of mixtures confined in a slit nanopore. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 301–306. https://doi.org/10.1007/s10450-005-5941-4

Hung, F. R., Gubbins, K. E., Radhakrishnan, R., Szostak, K., Beguin, F., Dudziak, G., & Sliwinska-Bartkowiak, M. (2005). Freezing/melting of Lennard-Jones fluids in carbon nanotubes. APPLIED PHYSICS LETTERS, 86(10). https://doi.org/10.1063/1.1862786

Bhattacharya, S., & Gubbins, K. E. (2005). Modeling triblock surfactant-templated mesostructured cellular foams. JOURNAL OF CHEMICAL PHYSICS, 123(13). https://doi.org/10.1063/1.2013250

Hung, F. R., Coasne, B., Santiso, E. E., Gubbins, K. E., Siperstein, F. R., & Sliwinska-Bartkowiak, M. (2005). Molecular modeling of freezing of simple fluids confined within carbon nanotubes. JOURNAL OF CHEMICAL PHYSICS, 122(14). https://doi.org/10.1063/1.1881072

Coasne, B., Hung, F. R., Siperstein, F. R., & Gubbins, K. E. (2005). Molecular simulation of gas adsorption in realistic models of silica nanopores. ANNALES DE CHIMIE-SCIENCE DES MATERIAUX, 30(4), 375–383. https://doi.org/10.3166/acsm.30.375-383

Colina, C. M., Olivera-Fuentes, C., & Gubbins, K. E. (2005). Molecular-Based Equations of State at the Graduate Level. Chemical Engineering Education, 39, 250–257.

Quirke, N., Parkinson, G., Evans, D., & Gubbins, K. E. (2005). Pacific Rim Conference on Nanoscience. Molecular Simulation, 31, 385–388.

Striolo, A., Naicker, P. K., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. (2005). Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 397–401. https://doi.org/10.1007/s10450-005-5957-9

Bock, H., Gubbins, K. E., & Ayappa, K. G. (2005). Solid/solid phase transitions in confined thin films: A zero temperature approach. JOURNAL OF CHEMICAL PHYSICS, 122(9). https://doi.org/10.1063/1.1856921

Coasne, B., Gubbins, K. E., & Pellenq, R. J. M. (2005). Temperature effect on adsorption/desorption isotherms for a simple fluid confined within various nanopores. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 289–294. https://doi.org/10.1007/s10450-005-5939-y

Striolo, A., Gubbins, K. E., Chialvo, A. A., & Cummings, P. T. (2005). The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores. ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, Vol. 11, pp. 337–341. https://doi.org/10.1007/s10450-005-5947-y

Colina, C. M., & Gubbins, K. E. (2005). Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/n-perfluoroalkane/n-alkane ternary mixtures. JOURNAL OF PHYSICAL CHEMISTRY B, 109(7), 2899–2910. https://doi.org/10.1021/jp046612d

Striolo, A., Chialvo, A. A., Gubbins, K. E., & Cummings, P. T. (2005). Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation. JOURNAL OF CHEMICAL PHYSICS, 122(23). https://doi.org/10.1063/1.1924697

Hung, F., Franzen, S., & Gubbins, K. E. (2004). A Graduate Course on Multi-Scale Modeling of Soft Matter. Chemical Engineering Education, 38(Fall), 242–249.

Coasne, B., Gubbins, K. E., & Pellenq, R. J. M. (2004). A grand canonical Monte Carlo study of adsorption and capillary phenomena in nanopores of various morphologies and topologies: Testing the BET and BJH characterization methods. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, 21(2), 149–160. https://doi.org/10.1002/ppsc.200400928

Bock, H., & Gubbins, K. E. (2004). Anomalous temperature dependence of surfactant self-assembly from aqueous solution. PHYSICAL REVIEW LETTERS, 92(13). https://doi.org/10.1103/physrevlett.92.135701

Coasne, B., Czwartos, J., Gubbins, K. E., Hung, F. R., & Sliwinska-Bartkowiak, M. (2004). Freezing and melting of binary mixtures confined in a nanopore. MOLECULAR PHYSICS, 102(19-20), 2149–2163. https://doi.org/10.1080/00268970412331292678

Hung, F. R., Dudziak, G., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (2004, January 20). Freezing/melting behaviour within carbon nanotubes. MOLECULAR PHYSICS, Vol. 102, pp. 223–234. https://doi.org/10.1080/00268970410001670090

Śliwńska-Bartkowiak, M., Dudziak, G., Kempińki, M., Kempińki, W., Radhakrishnan, R., Hung, F., & Gubbins, K. E. (2006). Melting/Freezing in Narrow Pores; Dielectric and EPR Studies. In Nonlinear Dielectric Phenomena in Complex Liquids (pp. 357–366). https://doi.org/10.1007/1-4020-2704-4_33

Santiso, E. E., & Gubbins, K. E. (2004). [Review of Multi-scale molecular modeling of chemical reactivity]. MOLECULAR SIMULATION, 30(11-12), 699–748. https://doi.org/10.1080/08927020412331294878

Coasne, B., Gubbins, K. E., Hung, F., Santiso, E., & Śliwinska-Bartkowiak, M. (2004). Phase Transitions and Chemical Reactions at the Nanoscale: Effects of Confinement. Abstracts of Papers of the American Chemical Society, 227.

Colina, C. M., Galindo, A., Blas, F. J., & Gubbins, K. E. (2004, August 15). Phase behavior of carbon dioxide mixtures with n-alkanes and n-perfluoroalkanes. FLUID PHASE EQUILIBRIA, Vol. 222, pp. 77–85. https://doi.org/10.1016/j.fluid.2004.06.021

Brennan, J. K., Lisal, M., Gubbins, K. E., & Rice, B. M. (2004). Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures. PHYSICAL REVIEW E, 70(6). https://doi.org/10.1103/physreve.70.061103

Striolo, A., Gubbins, K. E., Chialvo, A. A., & Cummings, P. T. (2004). Simulated water adsorption isotherms in carbon nanopores. MOLECULAR PHYSICS, 102(3), 243–251. https://doi.org/10.1080/00268970410001668507

Gubbins, K. E., & Pellenq, R. J. M. (2004). Special issue: Multi-scale molecular modeling. MOLECULAR SIMULATION, Vol. 30, pp. 697–697. https://doi.org/10.1080/0892702042000270133

Cole, D. R., Simonson, J. M., Guszkiewicz, M. S., Cummings, P. T., & Gubbins, K. E. (2004). Structure and Dynamics of Fluids in Confined Geometries. Abstracts of Papers of the American Chemical Society, 227.

Bock, H., & Gubbins, K. E. (2004). The Impact of Hydrogen Bonding on the Temperature Dependence of Surfactant Self-Assembly and Solubility in Aqueous Solution. Advances in Science & Technology, 42, 573–580.

Striolo, A., Colina, C. M., Gubbins, K. E., Elvassore, N., & Lue, L. (2004). The depletion attraction between pairs of colloid particles in polymer solution. MOLECULAR SIMULATION, 30(7), 437–449. https://doi.org/10.1080/0892702042000197649

Walker, T. A., Colina, C. M., Gubbins, K. E., & Spontak, R. J. (2004). Thermodynamics of poly(dimethylsiloxane)/poly(ethylmethylsiloxane) (PDMS/PEMS) blends in the presence of high-pressure CO2. MACROMOLECULES, 37(7), 2588–2595. https://doi.org/10.1021/ma034920o

Murad, S., & Gubbins, K. E. (2004, October 10). Tribute - Jack Gordon Powles - A celebration of his 80th birthday. MOLECULAR PHYSICS, Vol. 102, pp. 1985-+. https://doi.org/10.1080/00268970412331303972

Brennan, J. K., Turner, C. H., Rice, B. M., & Gubbins, K. E. (2003). Chemical Reactions in Highly Non-ideal Environments: Reactive Monte Carlo Simulations. AIP Conference Proceedings, 690, 374–375. https://doi.org/10.1063/1.1632152

Colina, C. M., & Gubbins, K. E. (2003). Choosing and Evaluating Equations of State for Thermophysical Properties. Chemical Engineering Education, 37, 236–240.

Coasne, B., Pikunic, J. P., Pellenq, R. J.-M., & Gubbins, K. E. (2003). Comparison between Adsorption in Pores of a Simple Geometry and Realistic Models of Porous Materials. MRS Proceedings, 790. https://doi.org/10.1557/proc-790-p8.5

Turner, C. H., & Gubbins, K. E. (2003). Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction. JOURNAL OF CHEMICAL PHYSICS, 119(12), 6057–6067. https://doi.org/10.1063/1.1602691

Hung, F. R., Gubbins, K. E., Radhakrishnan, R., Beguin, F., & Sliwinska Bartkowiak, M. (2003). FREEZING/MELTING IN POROUS CARBONS. Adsorption Science and Technology. Presented at the Proceedings of the Third Pacific Basin Conference. https://doi.org/10.1142/9789812704320_0002

Lisal, M., Hall, C. K., Gubbins, K. E., & Panagiotopoulos, A. Z. (2003). Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo simulation and multicomponent solution model. MOLECULAR SIMULATION, 29(2), 139–157. https://doi.org/10.1080/0892702031000065809

Scanu, L. F., Gubbins, K. E., & Hall, C. K. (2004). Lattice Monte Carlo simulations of phase separation and micellization in supercritical CO2/surfactant systems: Effect of CO2 density. LANGMUIR, 20(2), 514–523. https://doi.org/10.1021/la0347760

Gubbins, K. E., Pellenq, R. J.-M., & Pikunic, J. (2003). Molecular Modeling of Nano-Porous Materials and Confined Fluids. Abstracts of Papers of the American Chemical Society, 226.

Pikunic, J., & Gubbins, K. E. (2003). Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons. EUROPEAN PHYSICAL JOURNAL E, 12(1), 35–40. https://doi.org/10.1140/epje/i2003-10052-4

Bandosz, T. J., Biggs, M. J., Gubbins, K. E., Hattori, Y., Iiyama, T., Kaneko, K., … Thomson, K. T. (2003). Molecular models of porous carbons. CHEMISTRY AND PHYSICS OF CARBON, VOL. 28, (28), 41–228.

Siperstein, F. R., & Gubbins, K. E. (2003). Phase separation and liquid crystal self-assembly in surfactant-inorganic-solvent systems. LANGMUIR, 19(6), 2049–2057. https://doi.org/10.1021/la026410d

Figueroa-Gerstenmaier, S., Avalos, J. B., Gelb, L. D., Gubbins, K. E., & Vega, L. F. (2003). Pore size distribution of porous glasses: A test of the independent pore model. LANGMUIR, 19(20), 8592–8604. https://doi.org/10.1021/la034686v

Pikunic, J., Clinard, C., Cohaut, N., Gubbins, K. E., Guet, J. M., Pellenq, R. J. M., … Rouzaud, J. N. (2003). Structural Modeling of porous carbons: Constrained reverse Monte Carlo method. LANGMUIR, 19(20), 8565–8582. https://doi.org/10.1021/la034595y

Colina, C. M., Walker, T. A., Spontak, R. J., & Gubbins, K. E. (2003). The Influence of High-Pressure Carbon Dioxide on the Phase Behavior of PDMS/PEMS Blends: An Experimental and Theoretical Investigation. In G. Brunner, M. Perrut, & I. Kikic (Eds.), Proceedings of the 6th International Symposium on Supercritical Fluids. Vandoeuvre Cedex: Institut National Polytechnique de Lorraine.

Colina, C. M., Olivera-Fuentes, C. G., Siperstein, F. R., Lisal, M., & Gubbins, K. E. (2003). Thermal properties of supercritical carbon dioxide by Monte Carlo simulations. MOLECULAR SIMULATION, 29(6-7), 405–412. https://doi.org/10.1080/0892702031000117135

Striolo, A., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. (2003). Water adsorption in carbon-slit nanopores. LANGMUIR, 19(20), 8583–8591. https://doi.org/10.1021/la0347354

Pikunic, J., Thomson, K. T., & Gubbins, K. E. (2002). A New Molecular Model for Activated Carbons. In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 377). International Adsorption Society (IK International Pub.

Colina, C. M., Lisal, M., Siperstein, F. R., & Gubbins, K. E. (2002). Accurate CO2 Joule-Thomson inversion curve by molecular simulations. FLUID PHASE EQUILIBRIA, 202(2), 253–262. https://doi.org/10.1016/S0378-3812(02)00126-7

Brennan, J. K., Thomson, K. T., & Gubbins, K. E. (2002). Adsorption of water in activated carbons: Effects of pore blocking and connectivity. LANGMUIR, 18(14), 5438–5447. https://doi.org/10.1021/la0118560

Turner, C. H., & Gubbins, K. E. (2002). Chemical Reaction Equilibria in Carbon Micropores from Monte Carlo Simulation: 2NO = (NO)2 and N2 +3H2 = 2NH3. In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 489). International Adsorption Society (IK International Pub.).

Turner, C. H., Brennan, J. K., Johnson, J. K., & Gubbins, K. E. (2002). Effect of confinement by porous materials on chemical reaction kinetics. JOURNAL OF CHEMICAL PHYSICS, 116(5), 2138–2148. https://doi.org/10.1063/1.1431590

Radhakrishnan, R., Gubbins, K. E., & Śliwinska-Bartkowiak, M. (2002). Existence of a Hexatic Phase in Confined Systems. Physical Review Letters, 89(7). https://doi.org/10.1103/physrevlett.89.076101

Sliwinska-Bartkowiak, M., Dudziak, G., Radhakrishnan, R., & Gubbins, K. E. (2002). Freezing in Mesopores: Aniline in Silica Glasses and MCM-41. In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 467–474). https://doi.org/10.1016/s0167-2991(02)80169-0

Radhakrishnan, R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. (2002). Global phase diagrams for freezing in porous media. JOURNAL OF CHEMICAL PHYSICS, 116(3), 1147–1155. https://doi.org/10.1063/1.1426412

Siperstein, F. R., & Gubbins, K. E. (2002). Influence of synthesis conditions on surface heterogeneity of M41 type materials studied with lattice Monte Carlo. In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 647–654). https://doi.org/10.1016/s0167-2991(02)80192-6

Lisal, M., Hall, C. K., Gubbins, K., & Panagiotopoulos, A. Z. (2002). Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations. Fluid Phase Equilibria, 194(2002 Mar 30), 233–247. https://doi.org/10.1016/S0378-3812(01)00721-X

Siperstein, F. R., & Gubbins, K. E. (2002). Mimetic Synthesis of Templated Mesoporous Materials Using Molecular Simulation. In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 434). International Adsorption Society (IK International Pub.).

Pikunic, J., Lastoskie, C. M., & Gubbins, K. E. (2008). Molecular Modeling of Adsorption from the Gas Phase. In Handbook of Porous Solids (pp. 182–236). https://doi.org/10.1002/9783527618286.ch7

Gelb, L. D., & Gubbins, K. E. (2002). Molecular Simulation of Capillary Phenomena in Controlled Pore Glasses. In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 333). International Adsorption Society (IK International Pub.).

Gubbins, K. E. (2002). Molecular Simulation of Confined Nano-Phases. In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Asorption, Nagasaki, May, 20-25, 2001 (p. 13). International Adsorption Society (IK International Pub.).

Gavalda, S., Gubbins, K. E., Hanzawa, Y., Kaneko, K., & Thomson, K. T. (2002). Nitrogen adsorption in carbon aerogels: A molecular simulation study. LANGMUIR, 18(6), 2141–2151. https://doi.org/10.1021/la011132o

Colina, C. M., Hall, C. K., & Gubbins, K. E. (2002, March 30). Phase behavior of PVAC-PTAN block copolymer in supercritical carbon dioxide using SAFT. FLUID PHASE EQUILIBRIA, Vol. 194, pp. 553–565. https://doi.org/10.1016/S0378-3812(01)00789-0

Pikunic, J., Gubbins, K. E., Pellenq, R. J. M., Cohaut, N., Rannou, I., Gueth, J. M., … Rouzaud, J. N. (2002, August 15). Realistic molecular models for saccharose-based carbons. APPLIED SURFACE SCIENCE, Vol. 196, pp. 98–104. https://doi.org/10.1016/S0169-4332(02)00039-9

Pikunic, J., Clinard, C., Cohaut, N., Gubbins, K. E., Guet, J.-M., Pellenq, R. J.-M., … Rouzaud, J.-N. (2002). Reconstruction Method for the Characterization of Porous Carbons. In Characterization of Porous Solids VI, Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 19–26). https://doi.org/10.1016/s0167-2991(02)80215-4

Lisal, M., Hall, C. K., Gubbins, K. E., & Panagiotopoulos, A. Z. (2002). Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations. JOURNAL OF CHEMICAL PHYSICS, 116(3), 1171–1184. https://doi.org/10.1063/1.1428347

Turner, C. H., Brennan, J. K., Pikunic, J., & Gubbins, K. E. (2002, August 15). Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores. APPLIED SURFACE SCIENCE, Vol. 196, pp. 366–374. https://doi.org/10.1016/S0169-4332(02)00074-0

Radhakrishnan, R., Gubbins, K. E., Sliwinska-Bartkowiak, M., & Kaneko, K. (2002). Understanding Freezing Behavior in Porous Materials. In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 341). International Adsorption Society (IK International Pub.).

Brennan, J. K., Thomson, K. T., & Gubbins, K. E. (2002). Water in Porous Carbons: A Simulation Study. In K. Kaneko, H. Kanoh, & Y. Hanzawa (Eds.), Fundamentals of Adsorption 7: Proceedings of the 7th International Conference on Fundamentals of Adsorption, Nagasaki, May, 20-25, 2001 (p. 426). Chiba: International Adsorption Society (IK International Pub.).

Lastoskie, C. M., & Gubbins, K. E. (2001). Characterization of porous materials using molecular theory and simulation. In Advances in Chemical Engineering Volume 28 (pp. 203–250). https://doi.org/10.1016/s0065-2377(01)28007-7

Travis, K. P., & Gubbins, K. E. (2001). Computer simulation of isothermal mass transport in graphite slit pores. MOLECULAR SIMULATION, 27(5-6), 405–439. https://doi.org/10.1080/08927020108031361

Sliwinska-Bartkowiak, M., Dudziak, G., Sikorski, R., Gras, R., Gubbins, K. E., & Radhakrishnan, R. (2001). Dielectric studies of freezing behavior in porous materials: Water and methanol in activated carbon fibres. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 3(7), 1179–1184. https://doi.org/10.1039/b009792f

Turner, C. H., Johnson, J. K., & Gubbins, K. E. (2001). Effect of confinement on chemical reaction equilibria: The reactions 2NO <->(NO)(2) and N-2+3H(2)<-> 2NH(3) in carbon micropores. JOURNAL OF CHEMICAL PHYSICS, 114(4), 1851–1859. https://doi.org/10.1063/1.1328756

Sliwinska-Bartkowiak, M., Radhakrishnan, R., & Gubbins, K. E. (2001). Effect of confinement on melting in slit-shaped pores: Experimental and simulation study of aniline in activated carbon fibers. MOLECULAR SIMULATION, 27(5-6), 323–337. https://doi.org/10.1080/08927020108031356

Sliwinska-Bartkowiak, M., Dudziak, G., Gras, R., Sikorski, R., Radhakrishnan, R., & Gubbins, K. (2001). Freezing behavior in porous glasses and MCM-41. Colloids and Surfaces. A, Physicochemical and Engineering Aspects, 187(2001 Aug. 31), 523–529. https://doi.org/10.1016/S0927-7757(01)00637-9

Sliwinska-Bartkowiak, M., Dudziak, G., Sikorski, R., Gras, R., Gubbins, K. E., Radhakrishnan, R., & Kaneko, K. (2001). Freezing behavior in porous materials: Theory and experiments. Polish Journal of Chemistry, 75(4), 547–555.

Pikunic, J., Pellenq, R. J.-M., Thomson, K. T., Rouzaud, J.-N., Levitz, P., & Gubbins, K. E. (2001). Improved Molecular Models for Porous Carbons. In Studies in Surface Science and Catalysis (Vol. 132, pp. 647–652). https://doi.org/10.1016/s0167-2991(01)82174-1

Turner, C. H., Pikunic, J., & Gubbins, K. E. (2001). Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores. MOLECULAR PHYSICS, 99(24), 1991–2001. https://doi.org/10.1080/00268970110087254

Sliwinska-Bartkowiak, M., Dudziak, G., Sikorski, R., Gras, R., Radhakrishnan, R., & Gubbins, K. E. (2001). Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation. JOURNAL OF CHEMICAL PHYSICS, 114(2), 950–962. https://doi.org/10.1063/1.1329343

Figueroa-Gerstenmaier, S., Vega, L. F., Blas, F. J., & Gubbins, K. E. (2001). Molecular Model of Gamma-Alumina: Nitrogen Adsorption and Pore Size Distribution. In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 317–320). New York: American Institute of Chemical Engineers.

Gubbins, K. (2001). Molecular Simulation of Fluids [Review of Molecular Simulation of Fluids, by R. J. Sadus]. International Journal of Thermophysics. Elsevier.

Gubbins, K. E. (2001). Molecular Simulation: Some Recent Applications to Phase and Chemical Equilibria. In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 26–34). New York: American Institute of Chemical Engineers.

Gavalda, S., Kaneko, K., Thomson, K. T., & Gubbins, K. E. (2001, August 31). Molecular modeling of carbon aerogels. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, Vol. 187, pp. 531–538. https://doi.org/10.1016/S0927-7757(01)00641-0

Muller, E. A., & Gubbins, K. E. (2001). [Review of Molecular-based equations of state for associating fluids: A review of SAFT and related approaches]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 40(10), 2193–2211. https://doi.org/10.1021/ie000773w

Colina, C. M., Turrens, L. F., Gubbins, K. E., Olivera-Fuentes, C., & Vega, L. F. (2002). Predictions of the Joule-Thomson inversion curve for the n-alkane series and carbon dioxide from the Soft-SAFT equation of state. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 41(5), 1069–1075. https://doi.org/10.1021/ie010382x

Gelb, L. D., & Gubbins, K. E. (2001). Simulations of Capillary Condensation in Porous Glasses. In P. T. Cummings & P. R. Westmorland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 292–295). New York: American Institute of Chemical Engineers.

Siperstein, F. R., & Gubbins, K. E. (2001). Synthesis and characterization of templated mesoporous materials using molecular simulation. MOLECULAR SIMULATION, 27(5-6), 339–352. https://doi.org/10.1080/08927020108031357

Brennan, J. K., Thomson, K. T., & Gubbins, K. E. (2001). Water in Porous Carbons: A Simulation Study. In P. T. Cummings & P. R. Westmoreland (Eds.), Foundations of molecular modeling and simulation : proceedings of the First International Conference on Molecular Modeling and Simulation, Keystone, Colorado, July 23-28, 2000 (pp. 264–268). New York, N.Y.: American Institute of Chemical Engineers.

Brennan, J. K., Bandosz, T. J., Thomson, K. T., & Gubbins, K. E. (2001, August 31). Water in porous carbons. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, Vol. 187, pp. 539–568. https://doi.org/10.1016/S0927-7757(01)00644-6

Thomson, K. T., Pikunic, J., & Gubbins, K. E. (2000). AN IMPROVED MODEL OF MICROPOROUS CARBON MORPHOLOGY USING MOLECULAR SIMULATION. Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference. https://doi.org/10.1142/9789812793331_0048

Muller, E. A., Hung, F. R., & Gubbins, K. E. (2000). Adsorption of water vapor-methane mixtures on activated carbons. LANGMUIR, 16(12), 5418–5424. https://doi.org/10.1021/la991312m

Müller, E. A., & Gubbins, K. E. (2000). Associating Fluids and Fluid Mixtures. In J. V. Sengers, R. F. Kayser, C. J. Peters, & H. J. White Jr. (Eds.), Equations of State for Fluids and Mixtures (pp. 435–478). Amsterdam: Elsevier.

Gelb, L. D., & Gubbins, K. E. (2000). Characterization of Controlled Pore Glasses: Molecular Simulations of Adsorption. In Studies in Surface Science and Catalysis (Vol. 128, pp. 61–69). https://doi.org/10.1016/s0167-2991(00)80009-9

Lastoskie, C. M., & Gubbins, K. (2000). Characterization of porous materials using density functional theory and molecular simulation. Characterization of Porous Solids V, 128(2000), 41–50. https://doi.org/10.1016/s0167-2991(00)80007-5

Travis, K. P., & Gubbins, K. E. (2000). Combined diffusive and viscous transport of methane in a carbon slit pore. MOLECULAR SIMULATION, Vol. 25, pp. 209–227. https://doi.org/10.1080/08927020008044126

Turner, C. H., Brennan, J., Gubbins, K. E., & Johnson, J. K. (2000). EFFECT OF CONFINEMENT ON CHEMICAL REACTION EQUILIBRIUM. Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference. https://doi.org/10.1142/9789812793331_0049

Radhakrishnan, R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. (2000). Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram. JOURNAL OF CHEMICAL PHYSICS, 112(24), 11048–11057. https://doi.org/10.1063/1.481745

Sliwinska-Bartkowiak, M., Gras, J., Sikorski, R., Dudziak, G., Radhakrishnan, R., & Gubbins, K. (2000). Experimental and simulation studies of melting and freezing in porous glasses. Characterization of Porous Solids V, 128(2000), 141–150. https://doi.org/10.1016/s0167-2991(00)80017-8

Thomson, K. T., & Gubbins, K. E. (2000). Modeling structural morphology of microporous carbons by reverse Monte Carlo. LANGMUIR, 16(13), 5761–5773. https://doi.org/10.1021/la991581c

Gubbins, K. E. (2000). Molecular Modeling of Adsorption in Amorphous Nanoporous Materials. Abstracts of Papers of the American Chemical Society, 219, U590.

Gelb, L. D., & Gubbins, K. E. (2000). Molecular Modeling of Adsorption in Controlled Pore Glasses. Abstracts of Papers of the American Chemical Society, 219, U610.

Shevade, A. V., Jiang, S. Y., & Gubbins, K. E. (2000). Molecular simulation study of water-methanol mixtures in activated carbon pores. JOURNAL OF CHEMICAL PHYSICS, 113(16), 6933–6942. https://doi.org/10.1063/1.1309012

Miyahara, M., Kanda, H., Higashitani, K., & Gubbins, K. (2000). Molecular simulation study on freezing in nano-pores. Characterization of Porous Solids V, 128(2000), 31–40. https://doi.org/10.1016/s0167-2991(00)80006-3

Gelb, L. D., Gubbins, K. E., Radhakrishnan, R., & Sliwinska-Bartkowiak, M. (2000). Phase separation in confined systems. Reports on Progress in Physics, 63(4), 727–727. https://doi.org/10.1088/0034-4885/63/4/501

Travis, K. P., & Gubbins, K. E. (2000). Poiseuille flow of Lennard-Jones fluids in narrow slit pores. JOURNAL OF CHEMICAL PHYSICS, 112(4), 1984–1994. https://doi.org/10.1063/1.480758

Radhakrishnan, R., Gubbins, K., Sliwinska Bartkowiak, M., & Kaneko, K. (2000). UNDERSTANDING FREEZING BEHAVIOR IN PORES. Adsorption Science and Technology. Presented at the Proceedings of the Second Pacific Basin Conference. https://doi.org/10.1142/9789812793331_0047

Kaneko, K., Watanabe, A., Iiyama, T., Radhakrishan, R., & Gubbins, K. E. (1999, August 26). A remarkable elevation of freezing temperature of CCl4 in graphitic micropores. https://doi.org/10.1021/jp9907692

Shevade, A. V., Jiang, S. Y., & Gubbins, K. E. (1999). Adsorption of water-methanol mixtures in carbon and aluminosilicate pores: a molecular simulation study. MOLECULAR PHYSICS, 97(10), 1139–1148. https://doi.org/10.1080/00268979909482914

McGrother, S. C., & Gubbins, K. E. (1999). Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores. MOLECULAR PHYSICS, 97(8), 955–965. https://doi.org/10.1080/00268979909482897

Gelb, L. D., & Gubbins, K. (1999). Correlation functions of adsorbed fluids in porous glass: a computer simulation study. Molecular Physics, 96(12), 1795–1804. https://doi.org/10.1080/00268979909483123

Radhakrishnan, R., & Gubbins, K. E. (1999). Free energy studies of freezing in slit pores: an order-parameter approach using Monte Carlo simulation. MOLECULAR PHYSICS, 96(8), 1249–1267. https://doi.org/10.1080/00268979909483070

Radhakrishnan, R., Gubbins, K. E., Watanabe, A., & Kaneko, K. (1999). Freezing of simple fluids in microporous activated carbon fibers: Comparison of simulation and experiment. JOURNAL OF CHEMICAL PHYSICS, 111(19), 9058–9067. https://doi.org/10.1063/1.480261

Gubbins, K. E., & Gelb, L. D. (1999). Molecular Modeling of Adsorption in Amorphous Nanoporous Materials. Abstracts of Papers of the American Chemical Society, 217, U663.

Śliwinska-Bartkowiak, M., Gelb, L. D., Radhakishnan, R., & Gubbins, K. E. (1999). Phase Transitions in Pores: Molecular Simulation and Experimental Results. Abstracts of Papers of the American Chemical Society, 217, U288.

Gelb, L. D., Gubbins, K. E., Radhakrishnan, R., & Sliwinska-Bartkowiak, M. (1999). [Review of Phase separation in confined systems]. REPORTS ON PROGRESS IN PHYSICS, 62(12), 1573–1659. https://doi.org/10.1088/0034-4885/62/12/201

Sliwinska-Bartkowiak, M., Gras, J., Sikorski, R., Radhakrishnan, R., Gelb, L., & Gubbins, K. E. (1999, August 31). Phase transitions in pores: Experimental and simulation studies of melting and freezing. LANGMUIR, Vol. 15, pp. 6060–6069. https://doi.org/10.1021/la9814642

Suzuki, T., Iiyama, T., Gubbins, K. E., & Kaneko, K. (1999, August 31). Quasi-symmetry structure of CCl4 molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation. LANGMUIR, Vol. 15, pp. 5870–5875. https://doi.org/10.1021/la980960n

Button, J. K., & Gubbins, K. E. (1999, June). SAFT prediction of vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine. FLUID PHASE EQUILIBRIA, Vol. 158, pp. 175–181. https://doi.org/10.1016/s0378-3812(99)00150-8

Pozhar, L. A., & Gubbins, K. E. (1999). Transport Properties of Inhomogeneous Fluid Mixtures. International Journal of Thermophysics, 20, 805–813. https://doi.org/10.1023/A:1022622900429

Travis, K. P., & Gubbins, K. E. (1999, August 31). Transport diffusion of oxygen-nitrogen mixtures in graphite pores: A nonequilibrium molecular dynamics (NEMD) study. LANGMUIR, Vol. 15, pp. 6050–6059. https://doi.org/10.1021/la981465u

McCallum, C. L., Bandosz, T. J., McGrother, S. C., Muller, E. A., & Gubbins, K. E. (1999). A molecular model for adsorption of water on activated carbon: Comparison of simulation and experiment. LANGMUIR, 15(2), 533–544. https://doi.org/10.1021/la9805950

Bandosz, T. J., Gubbins, K. E., McCallum, C. L., McGrother, S. C., Müller, E. A., & Sowers, S. L. (1998). An Improved Model for Adsorption of Water and Aqueous Mixtures on Activated Carbons. In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 213–218). Paris: Elsevier.

Gelb, L. D., & Gubbins, K. E. (1998). Characterization of Porous Glasses by Adsorption: Models, Simulation and Data Inversion. Fundamentals of Adsorption 6, 551–556.

Gelb, L. D., & Gubbins, K. E. (1998). Characterization of Porous Glasses:  Simulation Models, Adsorption Isotherms, and the Brunauer−Emmett−Teller Analysis Method. Langmuir, 14(8), 2097–2111. https://doi.org/10.1021/la9710379

Gelb, L. D., Sliwinska-Bartkowiak, M., & Gubbins, K. E. (1998). Liquid-Liquid Equilibria in Porous Glasses: Molecular Simulation and Experimental Results. In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 497–502). Paris: Elsevier.

Blas, F. J., Vega, L. F., & Gubbins, K. E. (1998). Modeling new adsorbents for ethylene/ethane separations by adsorption via π-complexation. Fluid Phase Equilibria, 150-151, 117–124. https://doi.org/10.1016/s0378-3812(98)00282-9

Müller, E. A., & Gubbins, K. E. (1998). Molecular simulation study of hydrophilic and hydrophobic behavior of activated carbon surfaces. Carbon, 36(10), 1433–1438. https://doi.org/10.1016/s0008-6223(98)00135-3

Errington, J. R., Kiyohara, K., Gubbins, K. E., & Panagiotopoulos, A. Z. (1998). Monte Carlo simulation of high-pressure phase equilibria in aqueous systems. Fluid Phase Equilibria, 150-151, 33–40. https://doi.org/10.1016/s0378-3812(98)00273-8

Kiyohara, K., Gubbins, K., & Panagiotopoulos, A. (1998). Phase coexistence properties of polarizable water models. Molecular Physics, 94(5), 803–808. https://doi.org/10.1080/00268979809482372

Gubbins, K. E. (1998). Physical Adsorption; Forces and Phenomena. Series:  International series of Monographs on Chemistry. [Review of Physical Adsorption: Forces and Phenomena”, International Series of Monographs on Chemistry, by L. W. Bruch, M. W. Cole, & E. Zaremba]. Journal of the American Chemical Society, 120(24), 6198–6198. https://doi.org/10.1021/ja975618w

Gelb, L. D., & Gubbins, K. E. (1999). Pore size distributions in porous glasses: A computer simulation study. LANGMUIR, 15(2), 305–308. https://doi.org/10.1021/la9808418

Travis, K. P., & Gubbins, K. E. (1998). Transport Diffusion of a Mixture of Oxygen and Nitrogen in a Carbon Slit via Dual Control Volume Grand Canonical Molecular Dynamics. In F. Meunier (Ed.), Fundamentals of Adsorption 6 (pp. 1161–1166). Paris: Elsevier.

Maddox, M. W., Quirke, N., & Gubbins, K. E. (1997). A Molecular Simulation Study of Pore Networking Effects. Molecular Simulation, 19(5-6), 267–283. https://doi.org/10.1080/08927029708024157

Maddox, M. W., & Gubbins, K. E. (1997). A molecular simulation study of freezing/melting phenomena for Lennard-Jones methane in cylindrical nanoscale pores. The Journal of Chemical Physics, 107(22), 9659–9667. https://doi.org/10.1063/1.475261

Akhmatskaya, E., Todd, B. D., Daivis, P. J., Evans, D. J., Gubbins, K. E., & Pozhar, L. A. (1997). A study of viscosity inhomogeneity in porous media. The Journal of Chemical Physics, 106(11), 4684–4695. https://doi.org/10.1063/1.473505

Gelb, L. D., & Gubbins, K. E. (1997). Binary Liquid Mixtures in Nanoporous Materials: Phase Separation Kinetics, Wetting and Equilibrium Properties from Numerical Simulation. Abstracts of Papers of the American Chemical Society, 213, 349.

Lastoskie, C. M., Quirke, N., & Gubbins, K. E. (1997). Chapter 15. Structure of porous adsorbents: Analysis using density functional theory and molecular simulation. In Studies in Surface Science and Catalysis (pp. 745–775). https://doi.org/10.1016/s0167-2991(97)80078-x

Maddox, M. W., Olivier, J. P., & Gubbins, K. E. (1997). Characterization of MCM-41 Using Molecular Simulation:  Heterogeneity Effects. Langmuir, 13(6), 1737–1745. https://doi.org/10.1021/la961068o

Miyahara, M., & Gubbins, K. E. (1997). Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study. The Journal of Chemical Physics, 106(7), 2865–2880. https://doi.org/10.1063/1.473415

Gelb, L. D., & Gubbins, K. E. (1997). Kinetics of liquid-liquid phase separation of a binary mixture in cylindrical pores. Physical Review E, 55(2), R1290–R1293. https://doi.org/10.1103/physreve.55.r1290

Gelb, L., & Gubbins, K. (1997). Liquid-liquid phase separation in cylindrical pores: Quench molecular dynamics and Monte Carlo simulations. Physical Review E, 56(3), 3185–3196. https://doi.org/10.1103/physreve.56.3185

Sliwinska-Bartkowiak, M., Sowers, S. L., & Gubbins, K. E. (1997). Liquid−Liquid Phase Equilibria in Porous Materials†. Langmuir, 13(5), 1182–1188. https://doi.org/10.1021/la960004a

Bandosz, T. J., Blas, F. J., Gubbins, K. E., McCallum, C. L., McGrother, S. C., Sowers, S. L., & Vega, L. F. (1997). Molecular Modeling of Selective Adsorption from Mixtures. MRS Proceedings, 497. https://doi.org/10.1557/proc-497-231

Kiyohara, K., Gubbins, K. E., & Panagiotopoulos, A. Z. (1997). Phase coexistence properties of polarizable Stockmayer fluids. The Journal of Chemical Physics, 106(8), 3338–3347. https://doi.org/10.1063/1.473082

Sliwinska-Bartkowiak, M., Sikorski, R., Sowers, S. L., Gelb, L. D., & Gubbins, K. E. (1997). Phase separations for mixtures in well-characterized porous materials: Liquid–liquid transitions. Fluid Phase Equilibria, 136(1-2), 93–109. https://doi.org/10.1016/s0378-3812(97)00108-8

Suzuki, T., Kaneko, K., & Gubbins, K. E. (1997). Pore Width-Sensitive Filling Mechanism for CCl4 in a Graphitic Micropore by Computer Simulation. Langmuir, 13(9), 2545–2549. https://doi.org/10.1021/la9620667

Radhakrishnan, R., & Gubbins, K. E. (1997). Quasi-One-Dimensional Phase Transitions in Nanopores: Pore-Pore Correlation Effects. Physical Review Letters, 79(15), 2847–2850. https://doi.org/10.1103/physrevlett.79.2847

Pozhar, L. A., & Gubbins, K. E. (1997). Quasihydrodynamics of nanofluid mixtures. Physical Review E, 56(5), 5367–5396. https://doi.org/10.1103/physreve.56.5367

Maddox, M. W., Quirke, N., & Gubbins, K. E. (1997). Simulation Studies of Pore Blocking Phenomena in Model Porous Networks. In B. McEnaney, T. J. Mays, J. Rouqeurol, F. Rodriguez-Reinoso, K. S. W. Sing, & K. K. Unger (Eds.), Characterization of Porous Solids IV (pp. 65–72). London: Royal Society of Chemistry.

Gelb, L. D., & Gubbins, K. E. (1997). Studies of binary liquid mixtures in cylindrical pores: phase separation, wetting and finite-size effects from Monte Carlo simulations. Physica A: Statistical Mechanics and Its Applications, 244(1-4), 112–123. https://doi.org/10.1016/s0378-4371(97)00221-5

Kitao, O., Mikami, M., Tanabe, K., Ono, S., & Gubbins, K. E. (1997). Theoretical Studies on the Hydrophilicity of Aluminophosphate. Recent Research Developments in Physical Chemistry, 1, 281–287.

Gubbins, K. E. (1997). Theory and Simulation of Adsorption in Micropores. In Physical Adsorption: Experiment, Theory and Applications (pp. 65–103). https://doi.org/10.1007/978-94-011-5672-1_5

Vega, L. F., Müller, E. A., Rull, L. F., & Gubbins, K. E. (1996). Adsorption Isotherms of Associating Fluids in Slit-Like Pores. A Monte Carlo Simulation Study. In The Kluwer International Series in Engineering and Computer Science (pp. 993–1000). https://doi.org/10.1007/978-1-4613-1375-5_124

Müller, E. A., Rull, L. F., Vega, L. F., & Gubbins, K. E. (1996). Adsorption of Water on Activated Carbons:  A Molecular Simulation Study. The Journal of Physical Chemistry, 100(4), 1189–1196. https://doi.org/10.1021/jp952233w

Vega, L. F., Müller, E. A., Rull, L. F., & Gubbins, K. E. (1996). Effect of Surface Active Sites on Adsorption of Associating Chain Molecules in Pores: a Monte Carlo Study. Adsorption, 2(1), 59–68. https://doi.org/10.1007/bf00127099

Suzuki, T., Kaneko, K., Setoyama, N., Maddox, M., & Gubbins, K. (1996). Grand canonical Monte Carlo simulation for nitrogen adsorption in graphitic slit micropores: effect of interlayer distance. Carbon, 34(7), 909–912. https://doi.org/10.1016/0008-6223(96)00049-8

Gubbins, K. E., & Quirke, N. (Eds.). (1996). Molecular Simulation and Industrial Applications: Methods, Applications and Prospects. London: Gordon & Breach.

Gubbins, K. E. (1996). Molecular Simulation of Fluid Phase Equilibria and Adsorption. Revue De l'Institut Français Du Pétrole, 51(1), 59–72. https://doi.org/10.2516/ogst:1996005

Maddox, M. W., & Gubbins, K. E. (1996). Molecular Simulation of Pure Fluid and Binary Mixture Adsorption in Buckytubes and MCM-41. In The Kluwer International Series in Engineering and Computer Science (pp. 563–570). https://doi.org/10.1007/978-1-4613-1375-5_70

Gubbins, K. E., & Quirke, N. (1996). Molecular Simulations and Industrial Applications. In Molecular Simulation and Industrial Applications: Methods, Examples and Prospects (pp. 1–69). Amsterdam: Gordon & Breach Science Publisher.

Gubbins, K. E., Sliwinska-Bartkowiak, M., & Suh, S.-H. (1996). Molecular Simulations of Phase Transitions in Pores. Molecular Simulation, 17(4-6), 333–367. https://doi.org/10.1080/08927029608024116

Button, J. K., Gubbins, K. E., Tanaka, H., & Nakanishi, K. (1996). Molecular dynamics simulation of hydrogen bonding in monoethanolamine. Fluid Phase Equilibria, 116(1-2), 320–325. https://doi.org/10.1016/0378-3812(95)02902-8

Maddox, M. W., Sowers, S. L., & Gubbins, K. E. (1996). Molecular simulation of binary mixture adsorption in buckytubes and MCM-41. Adsorption, 2(1), 23–32. https://doi.org/10.1007/bf00127095

Rinaldi, C. M., Estevez, L. A., Nicholson, D., Maddox, M., & Gubbins, K. E. (1996). Monte Carlo Simulations of Adsorption of Nitrogen/Methane Mixtures in Zeolites. Proceedings of the Fifth World Congress of Chemical Engineering. Presented at the Fifth World Congress of Chemical Engineering, San Diego, CA.

Kraska, T., & Gubbins, K. E. (1996). Phase Equilibria Calculations with a Modified SAFT Equation of State. 1. Pure Alkanes, Alkanols, and Water. Industrial & Engineering Chemistry Research, 35(12), 4727–4737. https://doi.org/10.1021/ie9602320

Kraska, T., & Gubbins, K. E. (1996). Phase Equilibria Calculations with a Modified SAFT Equation of State. 2. Binary Mixtures of n-Alkanes, 1-Alkanols, and Water. Industrial & Engineering Chemistry Research, 35(12), 4738–4746. https://doi.org/10.1021/ie960233s

Sowers, S. L., & Gubbins, K. E. (1996). Removal of Trace Pollutants by Adsorption: Density Functional Theory and Monte Carlo Simulation. In The Kluwer International Series in Engineering and Computer Science (pp. 855–863). https://doi.org/10.1007/978-1-4613-1375-5_107

Nicholson, D., & Gubbins, K. E. (1996). Separation of carbon dioxide–methane mixtures by adsorption: Effects of geometry and energetics on selectivity. The Journal of Chemical Physics, 104(20), 8126–8134. https://doi.org/10.1063/1.471527

Maddox, M. W., Lastoskie, C. M., Quirke, N., & Gubbins, K. E. (1996). Simulation Studies of Pore Blocking Hysteresis in Model Porous Carbon Networks. In The Kluwer International Series in Engineering and Computer Science (pp. 571–578). https://doi.org/10.1007/978-1-4613-1375-5_71

Kitao, O., & Gubbins, K. E. (1996). Theoretical Studies on VPI-5. 2. Energy Decomposition Analysis of the Hydrophilicity. The Journal of Physical Chemistry, 100(30), 12424–12430. https://doi.org/10.1021/jp952344v

Kiyohara, K., Spyriouni, T., Gubbins, K., & Panagiotopoulos, A. (1996). Thermodynamic scaling Gibbs ensemble Monte Carlo: a new method for determination of phase coexistence properties of fluids. Molecular Physics, 89(4), 965–974. https://doi.org/10.1080/00268979609482517

Gubbins, K. (1996). Thermodynamics [Review of Thermodynamics, by K. S. Pitzer]. American Institute of Chemical Engineers.

Müller, E. A., Vega, L. F., Gubbins, K. E., & Rull, L. F. (1995). Adsorption isotherms of associating chain molecules from Monte Carlo simulations. Molecular Physics, 85(1), 9–21. https://doi.org/10.1080/00268979500100901

Mueller, E. A., & Gubbins, K. E. (1995). An Equation of State for Water from a Simplified Intermolecular Potential. Industrial & Engineering Chemistry Research, 34(10), 3662–3673. https://doi.org/10.1021/ie00037a055

Vega, L. F., Panagiotopoulos, A. Z., & Gubbins, K. E. (1995). Chemical Potentials and Adsorption Isotherms of Polymers Confined Between Parallel Plates. Chemical Engineering Science, 50, 2505.

Müller, E. A., Gubbins, K. E., Tsangaris, D. M., & de Pablo, J. J. (1995). Comment on the accuracy of Wertheim’s theory of associating fluids. The Journal of Chemical Physics, 103(9), 3868–3869. https://doi.org/10.1063/1.470036

Cummings, P., Frenkel, D., Gubbins, K. E., Nezbeda, I., & Smith, W. R. (1995). Conference Reports. Molecular Simulation, 15(1), 57–63. https://doi.org/10.1080/08927029508022329

Góźdź, W. T., Gubbins, K. E., & Panagiotopoulos, A. Z. (1995). Liquid-liquid phase transitions in pores. Molecular Physics, 84(5), 825–834. https://doi.org/10.1080/00268979500100581

Percus, J. K., Pozhar, L. A., & Gubbins, K. E. (1995). Local thermodynamics of inhomogeneous fluids at equilibrium. Physical Review E, 51(1), 261–265. https://doi.org/10.1103/physreve.51.261

Vega, L. F., Müller, E. A., Rull, L. F., & Gubbins, K. E. (1995). Mixtures of Associating and Non-associating Chains on Activated Surfaces: A Monte Carlo Approach. Molecular Simulation, 15(3), 141–154. https://doi.org/10.1080/08927029508024051

Cracknell, R. F., Gubbins, K. E., Maddox, M., & Nicholson, D. (1995). Modeling Fluid Behavior in Well-Characterized Porous Materials. Accounts of Chemical Research, 28(7), 281–288. https://doi.org/10.1021/ar00055a001

Müller, E. A., Vega, L. F., & Gubbins, K. E. (1995). Molecular Simulation and Theory of Associating Chain Molecules. International Journal of Thermophysics, 16(3), 705–713. https://doi.org/10.1007/bf01438855

Maddox, M. W., & Gubbins, K. E. (1995). Molecular Simulation of Fluid Adsorption in Buckytubes. Langmuir, 11(10), 3988–3996. https://doi.org/10.1021/la00010a059

Cracknell, R. F., Nicholson, D., & Gubbins, K. E. (1995). Molecular dynamics study of the self-diffusion of supercritical methane in slit-shaped graphitic micropores. Journal of the Chemical Society, Faraday Transactions, 91(9), 1377. https://doi.org/10.1039/ft9959101377

Maddox, M., Ulberg, D., & Gubbins, K. E. (1995). Molecular simulation of simple fluids and water in porous carbons. Fluid Phase Equilibria, 104, 145–158. https://doi.org/10.1016/0378-3812(94)02645-h

Suh, S.-H., Kim, W.-C., Ha, K.-R., Kim, S.-C., Heo, N.-H., & Gubbins, K. E. (1995). Monte Carlo Studies of Argon Adsorbed in 5A Zeolite Cavities. Bulletin of the Korean Chemical Society, 16, 725–729.

Sowers, S. L., & Gubbins, K. E. (1995). Optimizing Removal of Trace Components from Nitrogen/X Mixtures Using Adsorption: Theory and Simulation. Langmuir, 11(12), 4758–4764. https://doi.org/10.1021/la00012a029

Koh, C. A., Nooney, R. I., Maddox, M., & Gubbins, K. E. (1995). Spectroscopic and Simulation Studies of Adsorption and Removal of Hydrocarbons Using Novel Materials. Industrial & Engineering Chemistry Research, 34(12), 4170–4173. https://doi.org/10.1021/ie00039a004

Jiang, S., & Gubbins, K. E. (1995). Vapour-liquid equilibria in two-dimensional Lennard-Jones fluids: unperturbed and substrate-mediated films. Molecular Physics, 86(4), 599–612. https://doi.org/10.1080/00268979500102221

Ulberg, D. E., & Gubbins, K. E. (1995). Water adsorption in microporous graphitic carbons. Molecular Physics, 84(6), 1139–1153. https://doi.org/10.1080/00268979500100801

Gubbins, K. E. (1994). Application of Molecular Theory to Phase Equilibrium Predictions. In S. I. Sandler (Ed.), Models for Thermodynamic and Phase Equilibrium Calculations (pp. 507–600). New York: Marcel Dekker.

Gubbins, K. E. (1994). Behavior of Fluids in Micropores. In M. G. Velarde & C. I. Christov (Eds.), Fluid Physics, Lecture Notes of Summer Schools, Proceedings of the Summer Course on Recent Advances in Fluid Physics (pp. 124–134). World Scientific.

Vega, L. F., Panagiotopoulos, A. Z., & Gubbins, K. E. (1994). Chemical potentials and adsorption isotherms of polymers confined between parallel plates. Chemical Engineering Science, 49(17), 2921–2929. https://doi.org/10.1016/0009-2509(94)e0110-c

Johnson, J. K., Mueller, E. A., & Gubbins, K. E. (1994). Equation of State for Lennard-Jones Chains. The Journal of Physical Chemistry, 98(25), 6413–6419. https://doi.org/10.1021/j100076a028

Koh, C. A., Zollweg, J. A., & Gubbins, K. E. (1994). FT-infrared spectroscopic and molecular simulation studies of adsorption of simple gases, methanol and water on aluminophosphates. In Characterization of Porous Solids III (pp. 61–70). https://doi.org/10.1016/s0167-2991(08)63065-7

Jiang, S., Zollweg, J. A., & Gubbins, K. E. (1994). High-Pressure Adsorption of Methane and Ethane in Activated Carbon and Carbon Fibers. The Journal of Physical Chemistry, 98(22), 5709–5713. https://doi.org/10.1021/j100073a023

Maddox, M. W., & Gubbins, K. E. (1994). Molecular simulation of fluid adsorption in buckytubes and MCM-41. International Journal of Thermophysics, 15(6), 1115–1123. https://doi.org/10.1007/bf01458820

Ulberg, D. E., & Gubbins, K. E. (1994). Monte Carlo Implementation on the Connection Machine 2; Water in Graphite Pores. Molecular Simulation, 13(3), 205–219. https://doi.org/10.1080/08927029408021984

Lastoskie, C., Gubbins, K. E., & Quirke, N. (1994). Pore Size Distribution Analysis and Networking: Studies of Microporous Sorbents. In Characterization of Porous Solids III (pp. 51–60). https://doi.org/10.1016/s0167-2991(08)63064-5

Johnson, J. K., Panagiotopoulos, A. Z., & Gubbins, K. E. (1994). Reactive canonical Monte Carlo. Molecular Physics, 81(3), 717–733. https://doi.org/10.1080/00268979400100481

Koh, C. A., Müller, E. A., Zollweg, J. A., Gubbins, K. E., & Savidge, J. L. (1994). Spectroscopic Data on the Kinetics of Hydrate Formation and Decomposition. Annals of the New York Academy of Sciences, 715(1 Natural Gas H), 561–563. https://doi.org/10.1111/j.1749-6632.1994.tb38887.x

Gubbins, K. E. (1994). Statistical Mechanical Treatment of Inhomogeneous Fluids: Molecular Simulation and Density Functional Theory. In M. G. Velarde & C. I. Christov (Eds.), Fluid Physics, Lecture Notes of Summer Schools, Proceedings of the Summer Course on Recent Advances in Fluid Physics (pp. 88–115). World Scientific.

Suh, S.-H., Kim, S. C., Kim, J. P., & Gubbins, K. E. (1994). The Oscillation of Solvation Forces in a Spherical Hard-Wall Pore. Bulletin of the Korean Chemical Society, 15(4), 274–275.

Suh, S.-H., Kim, S.-C., Kim, J.-P., Shin, B.-S., & Gubbins, K. E. (1994). The Oscillations of Solvation Forces in a Spherical Hard-Wall Pore. Bulletin of the Korean Chemical Society, 15, 274–275.

Balbuena, P. B., & Gubbins, K. E. (1994). The effect of pore geometry on adsorption behavior. In Characterization of Porous Solids III (pp. 41–50). https://doi.org/10.1016/s0167-2991(08)63063-3

Kitao, O., & Gubbins, K. E. (1994). Theoretical studies on VPI-5. Origin of the hydrophilicity. Chemical Physics Letters, 227(6), 545–550. https://doi.org/10.1016/0009-2614(94)00868-x

Müller, E. A., Vega, L. F., & Gubbins, K. E. (1994). Theory and simulation of associating fluids: Lennard-Jones chains with association sites. Molecular Physics, 83(6), 1209–1222. https://doi.org/10.1080/00268979400101881

Jiang, S., Gubbins, K. E., & Balbuena, P. B. (1994). Theory of Adsorption of Trace Components. The Journal of Physical Chemistry, 98(9), 2403–2411. https://doi.org/10.1021/j100060a030

Jiang, S., Rhykerd, C. L., Balbuena, P. B., Pozhar, L. A., & Gubbins, K. E. (1993). Adsorption and Diffusion of Methane in Carbon Pores at Low Temperatures. In M. Suzuki (Ed.), Studies in Surface Science and Catalysis (pp. 301–308). https://doi.org/10.1016/s0167-2991(08)63528-4

Jiang, S., Gubbins, K. E., & Zollweg, J. A. (1993). Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite. Molecular Physics, 80(1), 103–116. https://doi.org/10.1080/00268979300102091

Gubbins, K. E. (1993). Applications of molecular simulation. Fluid Phase Equilibria, 83, 1–14. https://doi.org/10.1016/0378-3812(93)87001-h

Pozhar, L. A., Gubbins, K. E., & Percus, J. K. (1993). Generalized compressibility equation for inhomogeneous fluids at equilibrium. Physical Review E, 48(3), 1819–1822. https://doi.org/10.1103/physreve.48.1819

Cracknell, R. F., Gordon, P., & Gubbins, K. E. (1993). Influence of pore geometry on the design of microporous materials for methane storage. The Journal of Physical Chemistry, 97(2), 494–499. https://doi.org/10.1021/j100104a036

Jiang, S., Rhykerd, C. L., & Gubbins, K. E. (1993). Layering, freezing transitions, capillary condensation and diffusion of methane in slit carbon pores. Molecular Physics, 79(2), 373–391. https://doi.org/10.1080/00268979300101281

Cracknell, R. F., & Gubbins, K. E. (1993). Molecular Simulation of Adsorption and Diffusion in Vpi-5 and other Aluminophosphates. In Studies in Surface Science and Catalysis (pp. 105–112). https://doi.org/10.1016/s0167-2991(08)63504-1

Cracknell, R. F., & Gubbins, K. E. (1993). Molecular simulation of adsorption and diffusion in VPI 5 and other aluminophosphates. Langmuir, 9(3), 824–830. https://doi.org/10.1021/la00027a036

Gubbins, K. E. (1993). Molecular simulation of fluid phase equilibria. Pure and Applied Chemistry, 65(5), 935–940. https://doi.org/10.1351/pac199365050935

Lastoskie, C., Gubbins, K. E., & Quirke, N. (1993). Pore size distribution analysis of microporous carbons: a density functional theory approach. The Journal of Physical Chemistry, 97(18), 4786–4796. https://doi.org/10.1021/j100120a035

Lastoskie, C., Gubbins, K. E., & Quirke, N. (1993). Pore size heterogeneity and the carbon slit pore: a density functional theory model. Langmuir, 9(10), 2693–2702. https://doi.org/10.1021/la00034a032

Müller, E. A., & Gubbins, K. E. (1993). Simulation of hard triatomic and tetratomic molecules. Molecular Physics, 80(4), 957–976. https://doi.org/10.1080/00268979300102791

Balbuena, P. B., Berry, D., & Gubbins, K. E. (1993). Solvation pressures for simple fluids in micropores. The Journal of Physical Chemistry, 97(4), 937–943. https://doi.org/10.1021/j100106a021

Johnson, J. K., Zollweg, J. A., & Gubbins, K. E. (1993). The Lennard-Jones equation of state revisited. Molecular Physics, 78(3), 591–618. https://doi.org/10.1080/00268979300100411

Gubbins, K. E. (1993). The Role of Molecular Theory and Simulation in Natural Gas-Related Physical Property Research. 72nd Gas Processors Association Annual Convention Proceedings, 61–66.

Walsh, J. M., & Gubbins, K. E. (1993). The liquid structure and thermodynamic properties of Lennard-Jones spheres with association sites. Molecular Physics, 80(1), 65–89. https://doi.org/10.1080/00268979300102071

Balbuena, P. B., Lastoskie, C., Gubbins, K. E., & Quirke, N. (1993). Theoretical Interpretation and Classification of Adsorption Isotherms for Simple Fluids. In Studies in Surface Science and Catalysis (pp. 27–34). https://doi.org/10.1016/s0167-2991(08)63494-1

Balbuena, P. B., & Gubbins, K. E. (1993). Theoretical interpretation of adsorption behavior of simple fluids in slit pores. Langmuir, 9(7), 1801–1814. https://doi.org/10.1021/la00031a031

Koh, C. A., Tanaka, H., Walsh, J. M., Gubbins, K. E., & Zollweg, J. A. (1993). Thermodynamic and structural properties of methanol-water mixtures: experiment, theory, and molecular simulation. Fluid Phase Equilibria, 83, 51–58. https://doi.org/10.1016/0378-3812(93)87006-m

Pozhar, L. A., & Gubbins, K. E. (1993). Transport theory of dense, strongly inhomogeneous fluids. The Journal of Chemical Physics, 99(11), 8970–8996. https://doi.org/10.1063/1.465567

Müller, E. A., & Gubbins, K. E. (1993). Triplet correlation function for hard sphere systems. Molecular Physics, 80(1), 91–101. https://doi.org/10.1080/00268979300102081

Cracknell, R. F., & Gubbins, K. E. (1992). A Monte Carlo Study of Methane Adsorption in Aluminophosphates and Porous Carbons. Journal of Molecular Liquids, 54(4), 239–251. https://doi.org/10.1016/0167-7322(92)80033-E

Balbuena, P. B., & Gubbins, K. E. (1992). Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry. Fluid Phase Equilibria, 76, 21–35. https://doi.org/10.1016/0378-3812(92)85075-j

Jiang, S., & Gubbins, K. E. (1992). Computer Simulation Study of Adsorption, Isosteric Heat and Phase Transitions of Methane on Graphite. MRS Proceedings, 290. https://doi.org/10.1557/proc-290-191

de Miguel, E., Rull, L. F., & Gubbins, K. E. (1992). Dynamics of the Gay-Berne fluid. Physical Review A, 45(6), 3813–3822. https://doi.org/10.1103/physreva.45.3813

Cracknell, R., Koh, C. A., Thompson, S. M., & Gubbins, K. E. (1992). Molecular Simulation of Adsorption of Simple Gases in Aluminophosphates and Pillared Clays. MRS Proceedings, 290. https://doi.org/10.1557/proc-290-135

Vega, C., & Gubbins, K. E. (1992). Monte Carlo study of quadrupolar Kihara fluids. Molecular Physics, 75(4), 881–895. https://doi.org/10.1080/00268979200100671

Johnson, J. K., & Gubbins, K. E. (1992). Phase equilibria for associating Lennard-Jones fluids from theory and simulation. Molecular Physics, 77(6), 1033–1053. https://doi.org/10.1080/00268979200102981

Walsh, J. M., Guedes, H. J. R., & Gubbins, K. E. (1992). Physical theory for fluids of small associating molecules. The Journal of Physical Chemistry, 96(26), 10995–11004. https://doi.org/10.1021/j100205a071

Tan, Z., & Gubbins, K. E. (1992). Selective adsorption of simple mixtures in slit pores: a model of methane-ethane mixtures in carbon. The Journal of Physical Chemistry, 96(2), 845–854. https://doi.org/10.1021/j100181a059

Tanaka, H., & Gubbins, K. E. (1992). Structure and thermodynamic properties of water–methanol mixtures: Role of the water–water interaction. The Journal of Chemical Physics, 97(4), 2626–2634. https://doi.org/10.1063/1.463051

Tanaka, H., Walsh, J., & Gubbins, K. E. (1992). Structure of water-methanol binary mixtures: role of the water-water interaction. Molecular Physics, 76(5), 1221–1233. https://doi.org/10.1080/00268979200102001

Walsh, J. M., Koh, C. A., & Gubbins, K. E. (1992). Thermodynamics of fluids of small associating molecules. Fluid Phase Equilibria, 76, 49–69. https://doi.org/10.1016/0378-3812(92)85077-l

Chalam, M. K., Gubbins, K. E., Miguel, E. D., & Rull, L. F. (1991). A Molecular Simulation of A Liquid-crystal Model. Molecular Simulation, 7(5-6), 357–385. https://doi.org/10.1080/08927029108022462

Gubbins, K. E. (1991). Computer Modeling and Chemical Technology. Molecular Simulation, 8.

Pozhar, L. A., & Gubbins, K. E. (1991). Dense inhomogeneous fluids: Functional perturbation theory, the generalized Langevin equation, and kinetic theory. The Journal of Chemical Physics, 94(2), 1367–1384. https://doi.org/10.1063/1.459994

de Miguel, E., Rull, L. F., & Gubbins, K. E. (1991). Effect of molecular elongation on liquid-vapour properties: computer simulation and virial approximation. Physica A: Statistical Mechanics and Its Applications, 177(1-3), 174–181. https://doi.org/10.1016/0378-4371(91)90150-b

Gubbins, K. (1991). Fundamental Theory of Liquids - Method of Distribution Functions [Review of Fundamental Theory of Liquids - Method of Distribution Functions, by G. A. Martynov]. UK: IOP (Institute of Physics) Publishing Ltd.

De Miguel, E., Rull, L. F., Chalam, M. K., & Gubbins, K. E. (1991). Liquid crystal phase diagram of the Gay-Berne fluid. Molecular Physics, 74(2), 405–424. https://doi.org/10.1080/00268979100102321

de Miguel, E., Rull, L. F., Chalam, M. K., Gubbins, K. E., & Van Swol, F. (1991). Location of the isotropic-nematic transition in the Gay-Berne model. Molecular Physics, 72(3), 593–605. https://doi.org/10.1080/00268979100100451

Tan, Z., van Swol, F., Gubbins, K. E., & Marini Bettolo Marconi, U. (1991). Mixtures Confined to Narrow Pores: Computer Simulation and Theory. Proceedings of the 3rd International Conference on Fundamentals of Adsorption, 919–928. Engineering Foundation.

Dufty, J. W., Mo, K. C., & Gubbins, K. E. (1991). Models for self‐diffusion in the square well fluid. The Journal of Chemical Physics, 94(4), 3132–3140. https://doi.org/10.1063/1.459783

Gubbins, K. (1991). Molecular Dynamics in Restricted Geometries [Review of Molecular Dynamics in Restricted Geometries, by J. Klafter & J. M. Drake]. Journal of the American Chemical Society, 113(1), 387. https://doi.org/10.1021/ja00001a600

Chalam, M. K., Gubbins, K. E., de Miguel, E., & Rull, L. F. (1991). Molecular Simulation of a Model Liquid Crystal: Bulk and Confined Fluid. Molecular Simulation, 7, 357–385.

Rhykerd, C., Tan, Z., Pozhar, L. A., & Gubbins, K. E. (1991). Properties of simple fluids in carbon micropores. Journal of the Chemical Society, Faraday Transactions, 87(13), 2011. https://doi.org/10.1039/ft9918702011

Tan, Z., & Gubbins, K. E. (1991). Theory of Adsorption in Micropores. In Characterization of Porous Solids II, Proceedings of the IUPAC Symposium (COPS 11) (pp. 21–30). https://doi.org/10.1016/s0167-2991(08)61305-1

Gubbins, K. E. (1991). Thermodynamics. In C. K. Colton (Ed.), Advances in Chemical Engineering (pp. 125–154). Academic Press.

Walsh, J. M., & Gubbins, K. E. (1990). A modified thermodynamic perturbation theory equation for molecules with fused hard sphere cores. The Journal of Physical Chemistry, 94(12), 5115–5120. https://doi.org/10.1021/j100375a065

Tan, Z., & Gubbins, K. E. (1990). Adsorption in carbon micropores at supercritical temperatures. The Journal of Physical Chemistry, 94(15), 6061–6069. https://doi.org/10.1021/j100378a079

Matsumoto, M., & Gubbins, K. E. (1990). Hydrogen bonding in liquid methanol. The Journal of Chemical Physics, 93(3), 1981–1994. https://doi.org/10.1063/1.459076

Peterson, B. K., Heffelfinger, G. S., Gubbins, K. E., & van Swol, F. (1990). Layering transitions in cylindrical pores. The Journal of Chemical Physics, 93(1), 679–685. https://doi.org/10.1063/1.459516

de Miguel, E., Rull, L. F., Chalam, M. K., & Gubbins, K. E. (1990). Liquid-vapour coexistence of the Gay-Berne fluid by Gibbs-ensemble simulation. Molecular Physics, 71(6), 1223–1231. https://doi.org/10.1080/00268979000102451

Gubbins, K. E. (1990). Molecular Adsorption in Micropores. Chemical Engineering Progress, 86, 42–44.

Chapman, W. G., Gubbins, K. E., Jackson, G., & Radosz, M. (1990). New reference equation of state for associating liquids. Industrial & Engineering Chemistry Research, 29(8), 1709–1721. https://doi.org/10.1021/ie00104a021

Tan, Z., Marconi, U. M. B., van Swol, F., & Gubbins, K. E. (1989). Hard‐sphere mixtures near a hard wall. The Journal of Chemical Physics, 90(7), 3704–3712. https://doi.org/10.1063/1.455828

Heffelfinger, G. S., Tan, Z., Gubbins, K. E., Marconi, U. M. B., & Swol, F. V. (1989). Lennard-Jones Mixtures in a Cylindrical Pore. A Comparison of Simulation and Density Functional Theory. Molecular Simulation, 2(4-6), 393–411. https://doi.org/10.1080/08927028908034612

Jackson, G., & Gubbins, K. E. (1989). Mixtures of associating spherical and chain molecules. Pure and Applied Chemistry, 61(6), 1021–1026. https://doi.org/10.1351/pac198961061021

Gubbins, K. E., & Panagiotopouilos, A. Z. (1989). Molecular Simulation. Chemical Engineering Progress, 85, 23–27.

Gubbins, K. (1989). Molecular Thermodynamics of Nonideal Fluids by L.L. Lee [Review of Molecular Thermodynamics of Nonideal Fluids, by L. L. Lee]. Chemical Engineering Education, 23(4), 260.

Chan, K.-Y., Gubbins, K. E., Henderson, D., & Blum, L. (1989). Monte Carlo and simple theoretical calculations for ion-dipole mixtures. Molecular Physics, 66(2), 299–316. https://doi.org/10.1080/00268978900100141

Chapman, W. G., Gubbins, K. E., Jackson, G., & Radosz, M. (1989). SAFT: Equation-of-state solution model for associating fluids. Fluid Phase Equilibria, 52, 31–38. https://doi.org/10.1016/0378-3812(89)80308-5

Gubbins, K. E. (1989). The Future of Thermodynamics. Chemical Engineering Progress, 85(2), 38–49.

Gubbins, K. E. (1989). The Role of Computer Simulation in Studying Fluid Phase Equilibria. Molecular Simulation, 2(4-6), 223–252. https://doi.org/10.1080/08927028908034604

Cooney, W. R., Thompson, S. M., & Gubbins, K. E. (1989). Virial coefficients for the hard oblate spherocylinder fluid. Molecular Physics, 66(6), 1269–1272. https://doi.org/10.1080/00268978900100861

Heffelfinger, G. S., van Swol, F., & Gubbins, K. E. (1988). Adsorption hysteresis in narrow pores. The Journal of Chemical Physics, 89(8), 5202–5205. https://doi.org/10.1063/1.455610

Van Swol, F., & Gubbins, K. E. (1988). Capillary Condensation of Pure Fluids and Binary Mixtures in Narrow Pores. Proceedings of the International Symposium on Thermodynamics in Chemical Engineering and Industry. Presented at the International Symposium on Thermodynamics in Chemical Engineering and Industry, Beijing, China.

Heffelfinger, G. S., Tan, Z., Gubbins, K. E., Marini Bettolo Marconi, U., & van Swol, F. (1988). Fluid mixtures in narrow cylindrical pores: Computer simulation and theory. International Journal of Thermophysics, 9(6), 1051–1060. https://doi.org/10.1007/bf01133272

Shing, K. S., Gubbins, K. E., & Lucas, K. (1988). Henry constants in non-ideal fluid mixtures. Molecular Physics, 65(5), 1235–1252. https://doi.org/10.1080/00268978800101731

Peterson, B. K., Gubbins, K. E., Heffelfinger, G. S., Marini Bettolo Marconi, U., & van Swol, F. (1988). Lennard‐Jones fluids in cylindrical pores: Nonlocal theory and computer simulation. The Journal of Chemical Physics, 88(10), 6487–6500. https://doi.org/10.1063/1.454434

Jackson, G., Chapman, W. G., & Gubbins, K. E. (1988). Phase equilibria of associating fluids. Molecular Physics, 65(1), 1–31. https://doi.org/10.1080/00268978800100821

Chapman, W. G., Jackson, G., & Gubbins, K. E. (1988). Phase equilibria of associating fluids. Molecular Physics, 65(5), 1057–1079. https://doi.org/10.1080/00268978800101601

Jackson, G., Chapman, W. G., & Gubbins, K. E. (1988). Phase equilibria of associating fluids of spherical and chain molecules. International Journal of Thermophysics, 9(5), 769–779. https://doi.org/10.1007/bf00503243

Gubbins, K. E., & Clancy, P. (1987). A cost-benefit analysis of the industrial use of a phase equilibria prediction model based on the perturbation theory. Fluid Phase Equilibria, 38(1-2), 195–197. https://doi.org/10.1016/0378-3812(87)90011-2

Peterson, B. K., Walton, J. P. R. B., & Gubbins, K. E. (1987). Fluid Behavior in Micropores. Proceedings of the Second International Conference on Fundamentals of Adsorption, 463–471. Engineering Foundation.

Tan, Z., Swol, F. V., & Gubbins, K. E. (1987). Lennard-Jones mixtures in cylindrical pores. Molecular Physics, 62(5), 1213–1224. https://doi.org/10.1080/00268978700102921

Heffelfinger, G. S., van Swol, F., & Gubbins, K. E. (1987). Liquid-vapour coexistence in a cylindrical pore. Molecular Physics, 61(6), 1381–1390. https://doi.org/10.1080/00268978700101861

Chapman, W. G., Gubbins, K. E., Joslin, C. G., & Gray, C. G. (1987). Mixtures of polar and associating molecules. Pure and Applied Chemistry, 59(1), 53–60. https://doi.org/10.1351/pac198759010053

Peterson, B. K., & Gubbins, K. E. (1987). Phase transitions in a cylindrical pore. Molecular Physics, 62(1), 215–226. https://doi.org/10.1080/00268978700102151

Eggebrecht, J., Gubbins, K. E., & Thompson, S. M. (1987). The liquid–vapor interface of simple polar fluids. I. Integral equation and perturbation theories. The Journal of Chemical Physics, 86(4), 2286–2298. https://doi.org/10.1063/1.452127

Eggebrecht, J., Thompson, S. M., & Gubbins, K. E. (1987). The liquid–vapor interface of simple polar fluids. II. Computer simulation. The Journal of Chemical Physics, 86(4), 2299–2308. https://doi.org/10.1063/1.452128

Joslin, C. G., Gray, C. G., Chapman, W. G., & Gubbins, K. E. (1987). Theory and simulation of associating liquid mixtures. II. Molecular Physics, 62(4), 843–860. https://doi.org/10.1080/00268978700102621

Lee, D. J., Telo da Gama, M. M., & Gubbins, K. E. (1986). A microscopic theory for spherical interfaces: Liquid drops in the canonical ensemble. The Journal of Chemical Physics, 85(1), 490–499. https://doi.org/10.1063/1.451627

Telo da Gama, M. M., & Gubbins, K. E. (1986). Adsorption and orientation of amphiphilic molecules at a liquid-liquid interface. Molecular Physics, 59(2), 227–239. https://doi.org/10.1080/00268978600102031

Peterson, B. K., Walton, J. P. R. B., & Gubbins, K. E. (1986). Fluid behaviour in narrow pores. Journal of the Chemical Society, Faraday Transactions 2, 82(10), 1789. https://doi.org/10.1039/f29868201789

Luckas, M., Lucas, K., Deiters, U., & Gubbins, K. E. (1986). Integrals over pair- and triplet-correlation functions for the Lennard-Jones (12–6)-fluid. Molecular Physics, 57(2), 241–253. https://doi.org/10.1080/00268978600100191

Shreve, A. P., Walton, J. P. R. B., & Gubbins, K. E. (1986). Liquid drops of polar molecules. The Journal of Chemical Physics, 85(4), 2178–2186. https://doi.org/10.1063/1.451111

Gubbins, K. E. (1986). Molecular Orientation at the Free Liquid Surface. In C. A. Croxton (Ed.), Fluid Interfacial Phenomena (pp. 469–521). Wiley.

Gubbins, K. E. (1986). Phase Transitions in Adsorbed Layers – General Discussion. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 82(10), 1817–1869. https://doi.org/10.1039/F29868201817

Charos, G. N., Clancy, P., & Gubbins, K. E. (1986). The Representation of Highly Non-Ideal Phase Equilibria Using Computer Graphics. Chemical Engineering Education, 20, 88–91.

Chapman, W. G., Gubbins, K. E., Joslin, C. G., & Gray, C. G. (1986). Theory and simulation of associating liquid mixtures. Fluid Phase Equilibria, 29, 337–346. https://doi.org/10.1016/0378-3812(86)85033-6

Lee, D. J., Telo da Gama, M. M., & Gubbins, K. E. (1985). Adsorption and surface tension reduction at the vapor-liquid interface. The Journal of Physical Chemistry, 89(8), 1514–1519. https://doi.org/10.1021/j100254a041

Golnaraghi, M., Clancy, P., & Gubbins, K. E. (1985). Improvements in the Teaching of Staged Operations. Chemical Engineering Education, 19(3), 132–135.

Gray, C. G., Joslin, C. G., Venkatasubramanian, V., & Gubbins, K. E. (1985). Induction effects in fluid mixtures of dipolar-quadrupolar polarizable molecules. Molecular Physics, 54(5), 1129–1148. https://doi.org/10.1080/00268978500100901

Gubbins, K. (1985). Liquids and Liquid Mixtures, 3rd Edition By J. S. Rawlinson and F. L. Swinton [Review of Liquids and Liquid Mixtures, by J. S. Rowlinson & F. L. Swinton]. Chemical Engineering Education, 20(2), 77.

Peterson, B. K., Walton, J. P. R. B., & Gubbins, K. E. (1985). Microscopic studies of fluids in pores: Computer simulation and mean-field theory. International Journal of Thermophysics, 6(6), 585–593. https://doi.org/10.1007/bf00500331

Joslin, C. G., Gray, C. G., & Gubbins, K. E. (1985). Renormalized perturbation theory for dipolar and quadrupolar polarizable liquids. Molecular Physics, 54(5), 1117–1128. https://doi.org/10.1080/00268978500100891

Naik, C. D., Clancy, P., & Gubbins, K. E. (1985). The Use of Computer Graphics to Teach Thermodynamic Phase Diagrams. Chemical Engineering Education, 19(2), 78–82.

Thurtell, J. H., Telo da Gama, M. M., & Gubbins, K. E. (1985). The liquid-vapour interface of simple models of nematic liquid crystals. Molecular Physics, 54(2), 321–332. https://doi.org/10.1080/00268978500100261

Walton, J. P. R. B., & Gubbins, K. E. (1985). The pressure tensor in an inhomogeneous fluid of non-spherical molecules. Molecular Physics, 55(3), 679–688. https://doi.org/10.1080/00268978500101631

Gubbins, K. E. (1985). Theory and computer simulation studies of liquid mixtures. Fluid Phase Equilibria, 20, 1–25. https://doi.org/10.1016/0378-3812(85)90018-4

Lobo, L. Q., Staveley, L. A. K., Venkatasubramanian, V., Clancy, P., Gubbins, K. E., Gray, C. G., & Joslin, C. G. (1985). Thermodynamic properties of liquid mixtures of hydrogen chloride and tetrafluoromethane. Fluid Phase Equilibria, 22(1), 89–105. https://doi.org/10.1016/0378-3812(85)87013-8

Charos, G. N., Clancy, P., Gubbins, K. E., & Naik, C. D. (1985). Three-dimensional PTx phase diagrams through interactive computer graphics. Fluid Phase Equilibria, 23(1), 59–78. https://doi.org/10.1016/0378-3812(85)85028-7

Thompson, S. M., Gubbins, K. E., Walton, J. P. R. B., Chantry, R. A. R., & Rowlinson, J. S. (1984). A molecular dynamics study of liquid drops. The Journal of Chemical Physics, 81(1), 530–542. https://doi.org/10.1063/1.447358

Venkatasubramanian, V., Gubbins, K. E., Gray, C. G., & Joslin, C. G. (1984). Induction effects in polar-polarizable liquid mixtures. Molecular Physics, 52(6), 1411–1429. https://doi.org/10.1080/00268978400102011

Wojcik, M., & Gubbins, K. E. (1984). Mixtures of quadrupolar hard dumbells. Molecular Physics, 51(4), 951–974. https://doi.org/10.1080/00268978400100631

Gubbins, K. E. (1984). Molecular theory of capillarity (international series of monographs in chemistry, vol. 8). Fluid Phase Equilibria, 16(2), 237–238. https://doi.org/10.1016/0378-3812(84)85033-5

Wojcik, M. C., & Gubbins, K. E. (1984). Pure quadrupolar dumbbell fluids. Theory and simulation. The Journal of Physical Chemistry, 88(26), 6559–6566. https://doi.org/10.1021/j150670a018

Thompson, S. M., Gubbins, K. E., Sullivan, D. E., & Gray, C. G. (1984). Structure of a Diatomic Fluid Near a Wall. II. Lennard-Jones Fluid. Molecular Physics, 51(1), 21–44. https://doi.org/10.1080/00268978400100021

Murad, S., Gray, C. G., Gubbins, K. E., & Thompson, S. M. (1984). The effect of non-axial quadrupole forces on the anisotropy of mean-squared force and torque. Chemical Physics Letters, 104(4), 407–408. https://doi.org/10.1016/0009-2614(84)80090-1

Lee, D. J., Telo da Gama, M. M., & Gubbins, K. E. (1984). The vapour-liquid interface for a Lennard-Jones model of argon-krypton mixtures. Molecular Physics, 53(5), 1113–1130. https://doi.org/10.1080/00268978400102891

Gray, C. G., & Gubbins, K. E. (1984). Theory of Molecular Fluids. I. Fundamentals. Oxford University Press.

Wojcik, M., & Gubbins, K. E. (1984). Thermodynamics and structure of hard oblate spherocylinder fluids. Molecular Physics, 53(2), 397–420. https://doi.org/10.1080/00268978400102401

Shing, K. S., & Gubbins, K. E. (1983). A Review of Methods for Predicting Fluid Phase Equilibria: Theory and Computer Simulation. In Advances in Chemistry (pp. 73–106). https://doi.org/10.1021/ba-1983-0204.ch004

Gubbins, K. E. (1983). Classical thermodynamics of nonelectrolyte solutions [Review of Classical thermodynamics of nonelectrolyte solutions, by H. C. Van Ness & M. M. Abbott]. AIChE Journal, 29(2), 349. https://doi.org/10.1002/aic.690290227

Murad, S., Gubbins, K. E., & Gray, C. G. (1983). Comparisons of perturbation and integral equation theories for the angular pair correlation function in molecular fluids. Chemical Physics, 81(1-2), 87–98. https://doi.org/10.1016/0301-0104(83)85304-x

Gubbins, K. E. (1983). Equations of state - new theories. Fluid Phase Equilibria, 13, 35–57. https://doi.org/10.1016/0378-3812(83)80081-8

Monson, P. A., & Gubbins, K. E. (1983). Equilibrium properties of the Gaussian overlap fluid. Monte Carlo simulation and thermodynamic perturbation theory. The Journal of Physical Chemistry, 87(15), 2852–2858. https://doi.org/10.1021/j100238a030

Gubbins, K. E., Shing, K. S., & Streett, W. B. (1983). Fluid phase equilibriums: experiment, computer simulation, and theory. The Journal of Physical Chemistry, 87(23), 4573–4585. https://doi.org/10.1021/j100246a009

Jonah, D. A., Shing, K. S., Venkatasubramanian, V., & Gubbins, K. E. (1983). Molecular Thermodynamics of Dilute Solutes in Supercritical Solvents. In M. E. Paulaitis, J. M. L. Penniger, R. D. Gray Jr., & P. Davidson (Eds.), Chemical Engineering at Supercritical Fluid Conditions (p. 221). Ann Arbor Science.

Monson, P. A., & Gubbins, K. E. (1983). Molecular theory for fluids modelled with gaussian overlap potentials. Fluid Phase Equilibria, 13, 161–170. https://doi.org/10.1016/0378-3812(83)80090-9

Gubbins, K. E. (1983). The Impact of Lionel Staveley's Research on the Theory of Liquid Mixtures. Revista Portuguesa De Quimica, 25, 74.

Shing, K. S., & Gubbins, K. E. (1983). The chemical potential in non-ideal liquid mixtures. Molecular Physics, 49(5), 1121–1138. https://doi.org/10.1080/00268978300101811

Gray, C. G., Gubbins, K. E., Murad, S., & Shing, K. S. (1983). The effect of non-axial quadrupole forces on liquid properties. Chemical Physics Letters, 95(6), 541–543. https://doi.org/10.1016/0009-2614(83)80350-9

Calado, J. C. G., de Azevedo, E. J. S. G., Clancy, P., & Gubbins, K. E. (1983). Thermodynamic study of liquid mixtures of ethane and ethene. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 79(11), 2657. https://doi.org/10.1039/f19837902657

Wojcik, M., & Gubbins, K. E. (1983). Thermodynamics of hard dumbell mixtures. Molecular Physics, 49(6), 1401–1415. https://doi.org/10.1080/00268978300102031

Lobo, L. Q., Staveley, L. A. K., Clancy, P., Gubbins, K. E., & Machado, J. R. S. (1983). Thermodynamics of liquid mixtures of nitrous oxide and ethene. Journal of the Chemical Society, Faraday Transactions 2, 79(9), 1399. https://doi.org/10.1039/f29837901399

Streett, W. B., & Gubbins, K. E. (1982). Experimental and Theoretical Studies of Dense Fluid Mixtures. In J. V. Sengers (Ed.), Proceedings of the Eighth Symposium on Thermophysical Properties (p. 303). American Society of Mechanical Engineers.

Shing, K. S., & Gubbins, K. E. (1982). Free energy and vapour-liquid equilibria for a quadrupolar Lennard-Jones fluid. Molecular Physics, 45(1), 129–139. https://doi.org/10.1080/00268978200100101

Shing, K. S., & Gubbins, K. E. (1982). The chemical potential in dense fluids and fluid mixtures via computer simulation. Molecular Physics, 46(5), 1109–1128. https://doi.org/10.1080/00268978200101841

Wojcik, M., Gubbins, K. E., & Powles, J. G. (1982). The thermodynamics of symmetric two centre Lennard-Jones liquids. Molecular Physics, 45(6), 1209–1225. https://doi.org/10.1080/00268978200100931

Jonah, D. A., Shing, K. S., & Gubbins, K. E. (1982). Theory of Dilute Solutions. In J. V. Sengers (Ed.), Proceedings of the Eighth Symposium on Thermophysical Properties (p. 335). New York: American Society of Mechanical Engineers.

Gubbins, K. (1981). Liquids and Their Properties: A Molecular Treatise with Applications [Review of Liquids and Their Properties: A Molecular Treatise with Applications, by H. N. V. Temperley & D. H. Trevena]. Chemical Engineering Education, 15(2), 97.

Gubbins, K. E. (1981). Molecular Orientation Effects Near Surfaces. Proceedings of the X Reunion de Fisica Estadistica, 3(Series A), 129.

Gubbins, K. E., & Thompson, S. M. (1981). Molecular orientation at a gas–liquid interface. Faraday Symp. Chem. Soc., 16(0), 59–70. https://doi.org/10.1039/fs9811600059

Thompson, S. M., Gubbins, K. E., & Haile, J. M. (1981). Orientational structure at a vapor–liquid interface: Effect of electrostatic forces. The Journal of Chemical Physics, 75(3), 1325–1332. https://doi.org/10.1063/1.442138

Murad, S., & Gubbins, K. E. (1981). Prediction of thermal conductivity for dense fluids and fluid mixtures. AIChE Journal, 27(5), 864–866. https://doi.org/10.1002/aic.690270529

Moser, B., Lucas, K., & Gubbins, K. E. (1981). Predictive methods for fluid phase equilibria: Molecular theory and empirical equations of state. Fluid Phase Equilibria, 7(2), 153–179. https://doi.org/10.1016/0378-3812(81)85019-4

Gubbins, K. E., & Streett, W. B. (1981). Research on Molecular Thermodynamics and Computer Simulation. Chemical Engineering Education, 15, 172.

Sullivan, D. E., Barker, R., Gray, C. G., Streett, W. B., & Gubbins, K. E. (1981). Structure of a diatomic fluid near a wall. I. Molecular Physics, 44(3), 597–621. https://doi.org/10.1080/00268978100102671

Thompson, S. M., & Gubbins, K. E. (1981). Structure of the liquid–vapor interface of molecular fluids: Homonuclear diatomic molecules. The Journal of Chemical Physics, 74(11), 6467–6479. https://doi.org/10.1063/1.440985

Shing, K. S., & Gubbins, K. E. (1981). The chemical potential from computer simulation. Molecular Physics, 43(3), 717–721. https://doi.org/10.1080/00268978100101631

Clancy, P., & Gubbins, K. E. (1981). The thermodynamics of hydrogen and hydrogen-methane mixtures. Molecular Physics, 44(3), 581–595. https://doi.org/10.1080/00268978100102661

Gubbins, K. E., Gray, C. G., & Machado, J. R. S. (1981). Theory of Fluids of Non-axial Quadrupolar Molecules I. Thermodynamic Properties. Molecular Physics, 42(4), 817–841. https://doi.org/10.1080/00268978100100651

Gray, C. G., & Gubbins, K. E. (1981). Theory of Fluids of Nonaxial Quadrupolar Molecules. II. Structural and Spectroscopic Properties. Molecular Physics, 42(4), 843–860. https://doi.org/10.1080/00268978100100661

Lobo, L. Q., McClure, D. W., Staveley, L. A. K., Clancy, P., Gubbins, K. E., & Gray, C. G. (1981). Thermodynamics of liquid mixtures of xenon and carbon tetrafluoride. Journal of the Chemical Society, Faraday Transactions 2, 77(3), 425. https://doi.org/10.1039/f29817700425

Powles, J. G., McGrath, E., & Gubbins, K. E. (1980). A computer simulation for a simple model of liquid hydrogen chloride-time correlation functions. Molecular Physics, 40(1), 179–192. https://doi.org/10.1080/00268978000101371

Murad, S., Gubbins, K. E., & Powles, J. G. (1980). A molecular dynamics simulation of fluid hydrogen chloride. Molecular Physics, 40(2), 253–268. https://doi.org/10.1080/00268978000101461

Gray, C. G., Gubbins, K. E., Dagg, I. R., & Read, L. A. A. (1980). Determination of the quadrupole moment tensor of ethylene by collision-induced absorption. Chemical Physics Letters, 73(2), 278–282. https://doi.org/10.1016/0009-2614(80)80372-1

Lobo, L. Q., Staveley, L. A. K., Clancy, P., & Gubbins, K. E. (1980). Enthalpy of mixing of liquid hydrogen chloride and liquid xenon. Comparison of experiment and theory. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 76(0), 174. https://doi.org/10.1039/f19807600174

Gubbins, K. E., & Thompson, S. M. (1980). Molecular Orientation Effects Near Surfaces. Abstracts of Papers of the American Chemical Society, 180(115), 49.

Gubbins, K. E. (1980). Some Uses of Statistical Thermodynamics. Proceedings of the Second International Conference on Phase Equilibria and Fluid Properties in the Chemical Industry, 623. EFCE Publishing Service.

Murad, S., & Gubbins, K. E. (1980). Structure factor of liquid vanadium tetrachloride. Molecular Physics, 39(1), 271–275. https://doi.org/10.1080/00268978000100231

Gubbins, K. E. (1980). Structure of non-uniform molecular fluids: Integrodifferential equations for the density-orientation profile. Chemical Physics Letters, 76(2), 329–332. https://doi.org/10.1016/0009-2614(80)87034-5

Machado, J. R. S., Gubbins, K. E., Lobo, L. Q., & Staveley, L. A. K. (1980). Thermodynamics of liquid mixtures of nitrous oxide and xenon. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 76(0), 2496. https://doi.org/10.1039/f19807602496

Powles, J. G., Evans, W. A. B., McGrath, E., Gubbins, K. E., & Murad, S. (1979). A computer simulation for a simple model of liquid hydrogen chloride. Molecular Physics, 38(3), 893–908. https://doi.org/10.1080/00268977900102121

Holland, P. M., Hanley, H. J. M., Gubbins, K. E., & Haile, J. M. (1979). A correlation of the viscosity and thermal conductivity data of gaseous and liquid propane. Journal of Physical and Chemical Reference Data, 8(2), 559–575. https://doi.org/10.1063/1.555596

Nicolas, J. J., Gubbins, K. E., Streett, W. B., & Tildesley, D. J. (1979). Equation of state for the Lennard-Jones fluid. Molecular Physics, 37(5), 1429–1454. https://doi.org/10.1080/00268977900101051

Murad, S., Evans, D. J., Gubbins, K. E., Streett, W. B., & Tildesley, D. J. (1979). Molecular dynamics simulation of dense fluid methane. Molecular Physics, 37(3), 725–736. https://doi.org/10.1080/00268977900103151

Thompson, S. M., & Gubbins, K. E. (1979). Molecular orientation at a vapor–liquid interface: Theoretical and computer simulation results for a model of chlorine. The Journal of Chemical Physics, 70(11), 4947–4951. https://doi.org/10.1063/1.437384

Gubbins, K. E. (1979). Progress in Liquid Physics. Fluid Phase Equilibria, 3(4), 326. https://doi.org/10.1016/0378-3812(79)80008-4

Gubbins, K. (1979). Review of Liquids and Solutions [Review of Liquids and solutions : structure and dynamics, by P. Kruus]. Chemical Engineering Education, 13, 69.

Murad, S., Gubbins, K. E., & Gray, C. G. (1979). Second-order perturbation theory for the angular pair correlation function in molecular fluids. Chemical Physics Letters, 65(1), 187–191. https://doi.org/10.1016/0009-2614(79)80155-4

Downs, J., Gubbins, K. E., Murad, S., & Gray, C. G. (1979). Spherical harmonic expansion of the intermolecular site-site potential. Molecular Physics, 37(1), 129–140. https://doi.org/10.1080/00268977900100111

Dufty, J. W., & Gubbins, K. E. (1979). The self-diffusion coefficient for a square well fluid. Chemical Physics Letters, 64(1), 142–145. https://doi.org/10.1016/0009-2614(79)87295-4

Gubbins, K. (1979). Viscosity and Diffusivity: A Predictive Treatment [Review of Viscosity and Diffusivity. A Predictive Treatment, by J. H. Hildebrand]. Journal of the American Chemical Society, 101(9), 2508.

Dufty, J. W., & Gubbins, K. E. (1978). Comments on Self-Diffusion Coefficient for a Square-Well Fluid. Abstracts of Papers of the American Chemical Society, 175, 3.

Thompson, S. M., & Gubbins, K. E. (1978). Computer Simulation of Liquid-Vapor Surface of Molecular Fluids. Abstracts of Papers of the American Chemical Society, 175, 10.

Thompson, S. M., & Gubbins, K. E. (1978). Computer Simulation of the Liquid-Vapor Surface of Molecular Fluids. In P. Lykos (Ed.), Computer Modeling of Matter (pp. 76–85). https://doi.org/10.1021/bk-1978-0086.ch007

Murad, S., & Gubbins, K. E. (1978). Molecular Dynamics Simulation of Methane Using a Singularity-Free Algorithm. In Computer Modeling of Matter (pp. 62–71). https://doi.org/10.1021/bk-1978-0086.ch005

Murad, S., & Gubbins, K. E. (1978). Molecular Dynamics Simulation of Methane Using a Singularity-Free Algorithm. Abstracts of Papers of the American Chemical Society, 176, 60.

Gray, C. G., Gubbins, K. E., & Twu, C. H. (1978). Perturbation theory for molecular fluids: Third-order term in the Pople expansion. The Journal of Chemical Physics, 69(1), 182. https://doi.org/10.1063/1.436383

Gubbins, K. E. (1978). Structure and Motion in Molecular Liquids, General Discussion. In Faraday Discussions (Vol. 66, pp. 160–183). Royal Society of Chemistry.

Gubbins, K. E. (1978). Structure and Motion in Molecular Liquids, General Discussion. Faraday Discussions, 66, 296–313.

Gubbins, K. E., Gray, C. G., & Egelstaff, P. A. (1978). Thermodynamic derivatives of correlation functions. Molecular Physics, 35(2), 315–328. https://doi.org/10.1080/00268977800100241

Calado, J. C. G., Gray, C. G., Gubbins, K. E., Palavra, A. M. F., Soares, V. A. M., Staveley, L. A. K., & Twu, C.-H. (1978). Thermodynamics of binary liquid mixtures involving hydrogen bromide, hydrogen chloride and xenon. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 74(0), 893. https://doi.org/10.1039/f19787400893

Clancy, P., Gubbins, K. E., & Gary, C. G. (1978). Thermodynamics of polar liquid mixtures. Faraday Discussions of the Chemical Society, 66, 116. https://doi.org/10.1039/dc9786600116

Gubbins, K. E., & Twu, C. H. (1978). Thermodynamics of polyatomic fluid mixtures—I theory. Chemical Engineering Science, 33(7), 863–878. https://doi.org/10.1016/0009-2509(78)85176-8

Twu, C. H., & Gubbins, K. E. (1978). Thermodynamics of polyatomic fluid mixtures—II. Chemical Engineering Science, 33(7), 879–887. https://doi.org/10.1016/0009-2509(78)85177-x

Hanley, H. J. M., Gubbins, K. E., & Murad, S. (1977). A correlation of the existing viscosity and thermal conductivity data of gaseous and liquid ethane. Journal of Physical and Chemical Reference Data, 6(4), 1167–1180. https://doi.org/10.1063/1.555563

Gubbins, K. E. (1977). Atomic Dynamics in Liquids [Review of Atomic Dynamics in Liquids, by N. H. March & M. P. Tosi]. Physics Today, 30(10), 69–71. https://doi.org/10.1063/1.3037752

Haile, J. M., Gubbins, K. E., & Streett, W. B. (1977). Computer Simulations of Dense Fluids. Proceedings of the Seventh Symposium on Thermophysical Properties, 421. New York: American Society of Mechanical Engineers.

Murad, S., & Gubbins, K. E. (1977). Corresponding states correlation for thermal conductivity of dense fluids. Chemical Engineering Science, 32(5), 499–505. https://doi.org/10.1016/0009-2509(77)87006-1

Streett, W. B., & Gubbins, K. E. (1977). Liquids of Linear Molecules: Computer Simulations and Theory. Annual Review of Physical Chemistry, 28(1), 373–410. https://doi.org/10.1146/annurev.pc.28.100177.002105

Gubbins, K. E., & Haile, J. M. (1977). Molecular Theories of Interfacial Tension. In D. O. Shah & R. S. Schecter (Eds.), Improved Oil Recovery by Surfactant and Polymer Flooding (pp. 119–159). https://doi.org/10.1016/b978-0-12-641750-0.50010-4

Gubbins, K. E., & Twu, C. H. (1977). Polar and Quadrupolar Fluid Mixtures. In ACS Symposium Series (pp. 344–368). https://doi.org/10.1021/bk-1977-0060.ch018

Gubbins, K. E., Haile, J. M., & McDonald, I. R. (1977). Surface tension of polar liquids. The Journal of Chemical Physics, 66(1), 364–365. https://doi.org/10.1063/1.433640

Mo, K. C., & Gubbins, K. E. (1976). Conformal solution theory for viscosity and thermal conductivity of mixtures. Molecular Physics, 31(3), 825–847. https://doi.org/10.1080/00268977600100631

Haile, J. M., Litchinsky, D., McPherson, R., Gray, C. G., & Gubbins, K. E. (1976). Monte carlo simulation of molecular fluids on a minicomputer. Journal of Computational Physics, 21(2), 227–237. https://doi.org/10.1016/0021-9991(76)90013-9

Dufty, J. W., Groome, L. J., Gubbins, K. E., & Egelstaff, P. A. (1976). Neutron Scattering From Dilute and Moderately Dense Gases. Proceedings of the Conference on Neutron Scattering. Presented at the Conference on Neutron Scattering, Gatlinburg, Tennessee.

Powles, J. G., & Gubbins, K. E. (1976). The intermolecular potential for nitrogen. Chemical Physics Letters, 38(3), 405–406. https://doi.org/10.1016/0009-2614(76)80003-6

Gray, C. G., Gubbins, K. E., Lo, B. W. N., & Poll, J. D. (1976). Theory of Collision-Induced Adsorption in Liquids. 1. Rare Gas Liquids. Molecular Physics, 32(4), 989–994. https://doi.org/10.1080/00268977600102401

Haile, J. M., Gray, C. G., & Gubbins, K. E. (1976). Theory of surface tension for molecular liquids. II. Perturbation theory calculations. The Journal of Chemical Physics, 64(6), 2569–2578. https://doi.org/10.1063/1.432509

Twu, C. H., Gubbins, K. E., & Gray, C. G. (1976). Thermodynamics of mixtures of nonspherical molecules. III. Fluid phase equilibria and critical loci. The Journal of Chemical Physics, 64(12), 5186–5197. https://doi.org/10.1063/1.432193

Groome, L., Gubbins, K., & Dufty, J. (1976). Time-dependent triplet correlation functions and pressure derivative of the dynamic structure factor. Physical Review A, 13(1), 437–449. https://doi.org/10.1103/physreva.13.437

Haile, J. M., Gubbins, K. E., & Gray, C. G. (1976). Vapor–liquid interfacial density‐orientation profiles for fluids with anisotropic potentials. The Journal of Chemical Physics, 64(4), 1852–1853. https://doi.org/10.1063/1.432324

Mo, K. C., & Gubbins, K. E. (1975). A new perturbation expansion for fluids of nonspherical molecules. The Journal of Chemical Physics, 63(4), 1490–1498. https://doi.org/10.1063/1.431513

Gray, C. G., & Gubbins, K. E. (1975). Calculation of the dielectric and Kerr constant angular correlation parameters. Molecular Physics, 30(5), 1481–1487. https://doi.org/10.1080/00268977500103001

Egelstaff, P. A., Gray, C. G., & Gubbins, K. E. (1975). Equilibrium Properties of Molecular Fluids. In A. D. Buckingham (Ed.), Molecular Structure and Properties. Butterworths, London: International Review of Science.

Twu, C. H., Gubbins, K. E., & Gray, C. G. (1975). Excess thermodynamic properties for liquid mixtures of non-spherical molecules. Molecular Physics, 29(3), 713–729. https://doi.org/10.1080/00268977500100651

Twu, C. H., Gubbins, K. E., & Gray, C. G. (1975). Mean squared torque in dense fluids. Molecular Physics, 30(5), 1607–1610. https://doi.org/10.1080/00268977500103111

Egelstaff, P. A., Gray, C. G., Gubbins, K. E., & Mo, K. C. (1975). Theory of inelastic neutron scattering from molecular fluids. Journal of Statistical Physics, 13(4), 315–330. https://doi.org/10.1007/bf01012010

Gray, C. G., & Gubbins, K. E. (1975). Theory of surface tension for molecular fluids. Molecular Physics, 30(1), 179–192. https://doi.org/10.1080/00268977500101861

Sada, E., Kito, S., Tiepel, E. W., & Gubbins, K. E. (1975). Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions. Industrial & Engineering Chemistry Fundamentals, 14(2), 143–144. https://doi.org/10.1021/i160054a019

Flytzani-Stephanopoulos, M., Gubbins, K. E., Gray, C. G., & Polar, S. (1975). Thermodynamics of Mixtures of Non-Spherical Molecules. II. Strong Polar, Quadrupolar, and Overlap Forces. Molecular Physics, 30(6), 1649–1676. https://doi.org/10.1080/00268977500103191

Gubbins, K. E., & O'Connell, J. P. (1974). Isothermal compressibility and partial molal volume for polyatomic liquids. The Journal of Chemical Physics, 60(9), 3449–3453. https://doi.org/10.1063/1.1681558

Mo, K. C., & Gubbins, K. E. (1974). Molecular Principle of Corresponding States for Viscosity and Thermal Conductivity of Fluid Mixtures. Chemical Engineering Communications, 1(6), 281–290. https://doi.org/10.1080/00986447408960438

Gray, C. G., Wang, S. S., & Gubbins, K. E. (1974). Monte Carlo calculations of the mean squared force in molecular liquids. Chemical Physics Letters, 26(4), 610–612. https://doi.org/10.1016/0009-2614(74)80428-8

Wang, S. S., Egelstaff, P. A., Gray, C. G., & Gubbins, K. E. (1974). Monte Carlo study of the angular pair correlation function in a liquid with quadrupolar forces. Chemical Physics Letters, 24(3), 453–456. https://doi.org/10.1016/0009-2614(74)85301-7

Ananth, M. S., Gubbins, K. E., & Gray, C. G. (1974). Perturbation theory for equilibrium properties of molecular fluids. Molecular Physics, 28(4), 1005–1030. https://doi.org/10.1080/00268977400102331

Mo, K. C., & Gubbins, K. E. (1974). Perturbation theory for molecular fluids using a nonspherical reference potential. Chemical Physics Letters, 27(1), 144–148. https://doi.org/10.1016/0009-2614(74)80465-3

Twu, C. H., Gray, C. G., & Gubbins, K. E. (1974). The mean squared torque in pure and mixed dense fluids. Molecular Physics, 27(6), 1601–1612. https://doi.org/10.1080/00268977400101331

Mo, K. C., Gubbins, K. E., Jacucci, G., & McDonald, I. R. (1974). The radial distribution function in fluid mixtures: Conformal solution theory and molecular dynamics results. Molecular Physics, 27(5), 1173–1183. https://doi.org/10.1080/00268977400101041

Gubbins, K. E., Gray, C. G., Egelstaff, P. A., & Ananth, M. S. (1973). Angular correlation effects in neutron diffraction from molecular fluids. Molecular Physics, 25(6), 1353–1375. https://doi.org/10.1080/00268977300101171

O'Connell, J. P., Gubbins, K. E., & Prausnitz, J. M. (1973). Application of Molecular Concepts of Predicting Properties Needed for Design. Chemical Engineering Education, 7, 203.

Reed, T. M., & Gubbins, K. E. (1973). Applied Statistical Mechanics. McGraw-Hill.

Wang, S. S., Egelstaff, P. A., & Gubbins, K. E. (1973). Monte Carlo study of perturbation theory for the radial distribution function. Molecular Physics, 25(2), 461–467. https://doi.org/10.1080/00268977300100401

Wang, S. S., Gray, C. G., Egelstaff, P. A., & Gubbins, K. E. (1973). Monte Carlo study of the pair correlation function for a liquid with non-central forces. Chemical Physics Letters, 21(1), 123–126. https://doi.org/10.1016/0009-2614(73)80029-6

Mo, K. C., Gubbins, K. E., & Dufty, J. W. (1973). Perturbation Theory for Dense Fluid Transport Properties. Proceedings of the Sixth ASME Symposium on Thermophysical Properties. Presented at the The Sixth ASME Symposium on Thermophysical Properties.

Gubbins, K. E. (1973). Perturbation methods for calculating properties of liquid mixtures. AIChE Journal, 19(4), 684–698. https://doi.org/10.1002/aic.690190403

Gubbins, K. E. (1973). Thermal transport coefficients for dense fluids [Specialist Periodical Report on Statistical Mechanics]. In Statistical Mechanics (Vol. 1, pp. 194–253). https://doi.org/10.1039/9781847556929-00194

Tiepel, E. W., & Gubbins, K. E. (1973). Thermodynamic Properties of Gases Dissolved in Electrolyte Solutions. Industrial & Engineering Chemistry Fundamentals, 12(1), 18–25. https://doi.org/10.1021/i160045a004

Mo, K. C., Gubbins, K. E., & Dufty, J. W. (1973). Transport Coefficients for Dense Fluids. Bulletin of the American Physical Society, 18, 725.

Tham, M. K., & Gubbins, K. E. (1972). Effect of salts on the diffusion of dissolved non-electrolytes. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 68(0), 1339. https://doi.org/10.1039/f19726801339

Tiepel, E. W., & Gubbins, K. E. (1972). Partial molal volumes of gases dissolved in electrolyte solutions. The Journal of Physical Chemistry, 76(21), 3044–3049. https://doi.org/10.1021/j100665a024

Gubbins, K. E., & Gray, C. G. (1972). Perturbation theory for the angular pair correlation function in molecular fluids. Molecular Physics, 23(1), 187–191. https://doi.org/10.1080/00268977200100171

Jalan, V. M., Tham, M. K., & Gubbins, K. E. (1972). Theory of diffusion of gases in protein solutions. The Canadian Journal of Chemical Engineering, 50(1), 85–88. https://doi.org/10.1002/cjce.5450500115

Tiepel, E. W., & Gubbins, K. E. (1972). Theory of gas solubility in mixed solvent systems. The Canadian Journal of Chemical Engineering, 50(3), 361–365. https://doi.org/10.1002/cjce.5450500309

Egelstaff, P. A., Gray, C. G., & Gubbins, K. E. (1971). Density hierarchy for the time-dependent correlation functions. Physics Letters A, 37(4), 321–322. https://doi.org/10.1016/0375-9601(71)90690-6

Tham, M. K., & Gubbins, K. E. (1971). Kinetic Theory of Multicomponent Dense Fluid Mixtures of Rigid Spheres. The Journal of Chemical Physics, 55(1), 268–279. https://doi.org/10.1063/1.1675518

Tiepel, E. W., & Gubbins, K. E. (1971). Molecular Theory of Thermodynamic Factors in Solvent Extraction. Proceedings of the International Solvent Extraction Conference. Presented at the International Solvent Extraction Conference, The Hague.

Gubbins, K. E., Smith, W. R., Tham, M. K., & Tiepel, E. W. (1971). Perturbation theory for the radial distribution function. Molecular Physics, 22(6), 1089–1105. https://doi.org/10.1080/00268977100103401

Tham, M. J., & Gubbins, K. E. (1970). Correspondence Principle for Transport Properties of Dense Fluids. Nonpolar Polyatomic Fluids. Industrial & Engineering Chemistry Fundamentals, 9(1), 63–70. https://doi.org/10.1021/i160033a010

Tham, M. J., Walker, R. D., & Gubbins, K. E. (1970). Diffusion of oxygen and hydrogen in aqueous potassium hydroxide solutions. The Journal of Physical Chemistry, 74(8), 1747–1751. https://doi.org/10.1021/j100703a015

Tham, M. J., & Gubbins, K. E. (1969). Correspondence Principle for Transport Properties of Dense Fluids. Pure Monatomic Fluids. Industrial & Engineering Chemistry Fundamentals, 8(4), 791–795. https://doi.org/10.1021/i160032a031

Tham, M. J., & Gubbins, K. E. (1969). Free volume theory for self-diffusivity of simple nonpolar liquids. AIChE Journal, 15(2), 306–307. https://doi.org/10.1002/aic.690150238

Gubbins, K. E., & Tham, M. J. (1969). Free volume theory for viscosity of simple nonpolar liquids. Part I. Pure components. AIChE Journal, 15(2), 264–269. https://doi.org/10.1002/aic.690150225

Gubbins, K. E., & Tham, M. J. (1969). Free volume theory for viscosity of simple nonpolar liquids. Part II. Mixtures. AIChE Journal, 15(2), 269–271. https://doi.org/10.1002/aic.690150226

Shoor, S. K., Walker, R. D., & Gubbins, K. E. (1969). Salting out of nonpolar gases in aqueous potassium hydroxide solutions. The Journal of Physical Chemistry, 73(2), 312–317. https://doi.org/10.1021/j100722a006

Shoor, S. K., & Gubbins, K. E. (1969). Solubility of nonpolar gases in concentrated electrolyte solutions. The Journal of Physical Chemistry, 73(3), 498–505. https://doi.org/10.1021/j100723a005

Brunet, J., & Gubbins, K. E. (1969). Viscosity of binary liquid mixtures near the critical mixing point. Transactions of the Faraday Society, 65, 1255. https://doi.org/10.1039/tf9696501255

Brunet, J., & Gubbins, K. E. (1968). General Theory of the Long‐Range Pair‐Correlation Function. The Journal of Chemical Physics, 49(12), 5265–5269. https://doi.org/10.1063/1.1670043

Bhatia, R. N., Gubbins, K. E., & Walker, R. D. (1968). Mutual diffusion in concentrated aqueous potassium hydroxide solutions. Transactions of the Faraday Society, 64, 2091. https://doi.org/10.1039/tf9686402091

Gubbins, K. E. (1968). Temperature Dependence of the Rigid‐Sphere Diameter in the Enskog Equations. The Journal of Chemical Physics, 48(3), 1404–1405. https://doi.org/10.1063/1.1668817

Tham, M. J., Gubbins, K. E., & Walker, R. D., Jr. (1967). Densities of potassium hydroxide solutions. Journal of Chemical & Engineering Data, 12(4), 525–526. https://doi.org/10.1021/je60035a017

Tham, M. J., Bhatia, K. K., & Gubbins, K. F. (1967). Steady-state method for studying diffusion of gases in liquids. Chemical Engineering Science, 22(3), 309–311. https://doi.org/10.1016/0009-2509(67)80117-9

Gubbins, K. E., Bhatia, K. K., & Walker, R. D. (1966). Diffusion of gases in electrolytic solutions. AIChE Journal, 12(3), 548–552. https://doi.org/10.1002/aic.690120328

Gubbins, K. E., Carden, S. N., & Walker, R. D. (1965). Determination of Gas Solubilities in Electrolyte Solutions. Journal of Chromatographic Science, 3(3), 98–99. https://doi.org/10.1093/chromsci/3.3.98

Gubbins, K. E., Carden, S. N., & Walker, R. D. (1965). Determination of Gas Solubilities in Liquids. Journal of Chromatographic Science, 3(10), 330–332. https://doi.org/10.1093/chromsci/3.10.330

Gubbins, K. E., & Walker, R. D. (1965). Solubility of Oxygen and Hydrocarbons in Phosphoric Acid. Journal of the Electrochemical Society, 112, C175.

Gubbins, K. E., & Walker, R. D. (1965). The Solubility and Diffusivity of Oxygen in Electrolytic Solutions. Journal of The Electrochemical Society, 112(5), 469. https://doi.org/10.1149/1.2423575

Morris, D. R., Gubbins, K. E., & Watkins, S. B. (1964). Solid Mixing Studies in Fluidized Beds. Transaction of the Institution of Chemical Engineers, 42, 323.

Gubbins, K. E., & Walker, R. D. (1964). The Solubility and Diffusivity of Oxygen in Fuel Cell Electrolytes. Journal of the Electrochemical Society, 111, C178.

Haile, J. M., Mo, K. C., & Gubbins, K. E. (1976). Viscosity of Cryogenic Liquid Mixtures, Including LNG. Advances in Cryogenic Engineering, 21, 501–508. https://doi.org/10.1007/978-1-4757-0208-8_59