Erik Santiso Jani, P. K., Farias, B. V., Jain, R. K., Houston, K. R., Velev, O. D., Santiso, E. E., … Khan, S. A. (2024, January 31). Isothermal Titration Calorimetry Reveals Entropy-Driven Bisphenol A Epoxy Resin Adhesion to Metal Oxide Surfaces. MACROMOLECULES, Vol. 1. https://doi.org/10.1021/acs.macromol.3c02440 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 Joshipura, I. D., Nguyen, C. K., Quinn, C., Yang, J., Morales, D. H., Santiso, E., … Dickey, M. D. (2023). An atomically smooth container: Can the native oxide promote supercooling of liquid gallium? ISCIENCE, 26(4). https://doi.org/10.1016/j.isci.2023.106493 Jain, R. K., Hall, C. K., & Santiso, E. E. (2023). Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19(24), 9457–9467. https://doi.org/10.1021/acs.jctc.3c00803 Sattor, A. K., Pervaje, A. K., Pasquinelli, M. A., Khan, S. A., & Santiso, E. E. (2022, January 19). Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data. MACROMOLECULES, Vol. 1. https://doi.org/10.1021/acs.macromol.1c00630 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 Clark, J. A., Thacker, P. J., McGill, C. J., Miles, J. R., Westmoreland, P. R., Efimenko, K., … Santiso, E. E. (2021). DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol. JOURNAL OF PHYSICAL CHEMISTRY A, 125(23), 4943–4956. https://doi.org/10.1021/acs.jpca.1c00850 Clark, J. A., & Santiso, E. E. (2021). SAFT-gamma-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water. JOURNAL OF PHYSICAL CHEMISTRY B, 125(15), 3867–3882. https://doi.org/10.1021/acs.jpcb.1c00851 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 Walker, C. C., Genzer, J., & Santiso, E. E. (2020). Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study. ACS APPLIED MATERIALS & INTERFACES, 12(42), 47879–47890. https://doi.org/10.1021/acsami.0c10747 Smith, R. J., Fabiani, T., Wang, S., Ramesh, S., Khan, S., Santiso, E., … Menegatti, S. (2020). Exploring the physicochemical and morphological properties of peptide‐hybridized dendrimers ( DendriPeps ) and their aggregates. Journal of Polymer Science, 58(16), 2234–2247. https://doi.org/10.1002/pol.20200277 Walker, C. C., Genzer, J., & Santiso, E. E. (2020). Extending the fused-sphere SAFT-gamma Mie force field parameterization approach to poly(vinyl butyral) copolymers. JOURNAL OF CHEMICAL PHYSICS, 152(4). https://doi.org/10.1063/1.5126213 Raghuvanshi, K., Zhu, C., Ramezani, M., Menegatti, S., Santiso, E. E., Mason, D., … Abolhasani, M. (2020). Highly Efficient 1-Octene Hydroformylation at Low Syngas Pressure: From Single-Droplet Screening to Continuous Flow Synthesis. ACS CATALYSIS, 10(14), 7535–7542. https://doi.org/10.1021/acscatal.0c01515 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 Schneible, J. D., Shi, K., Young, A. T., Ramesh, S., He, N., Dowdey, C. E., … Menegatti, S. (2020). Modified gaphene oxide (GO) particles in peptide hydrogels: a hybrid system enabling scheduled delivery of synergistic combinations of chemotherapeutics. JOURNAL OF MATERIALS CHEMISTRY B, 8(17), 3852–3868. https://doi.org/10.1039/d0tb00064g 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 Silva, F. L., Carloni, P., Cheung, D., Cottone, G., Donnini, S., Foegeding, E. A., … Santiso, E. E. (2020). Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations. ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 11, Vol. 11, pp. 365–387. https://doi.org/10.1146/annurev-food-032519-051640 Weiser, L. J., & Santiso, E. E. (2019). A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bonds. JOURNAL OF COMPUTATIONAL CHEMISTRY, 40(22), 1946–1956. https://doi.org/10.1002/jcc.25850 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 Walker, C. C., Genzer, J., & Santiso, E. E. (2019). Development of a fused-sphere SAFT-gamma Mie force field for poly(vinyl alcohol) and poly(ethylene). JOURNAL OF CHEMICAL PHYSICS, 150(3). https://doi.org/10.1063/1.5078742 Trout, B. L., Chadwick, K., Chen, J., & Santiso, E. E. (2019). Molecular Modeling in Crystallization. In A. Myerson, D. Erdemir, & A. Y. Lee (Eds.), Handbook of Industrial Crystallization (3rd ed.). Cambridge University Press. Pervaje, A. K., Walker, C. C., & Santiso, E. E. (2019). Molecular simulation of polymers with a SAFT-gamma Mie approach. MOLECULAR SIMULATION, 45(14-15), 1223–1241. https://doi.org/10.1080/08927022.2019.1645331 Clark, J. A., Santiso, E. E., & Frischknecht, A. L. (2019). Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes). JOURNAL OF CHEMICAL PHYSICS, 151(10). https://doi.org/10.1063/1.5116684 Mishra, A., Li, T., Li, F., & Santiso, E. E. (2019). Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling. CHEMISTRY OF MATERIALS, 31(3), 689–698. https://doi.org/10.1021/acs.chemmater.8b03187 Tilly, J. C., Pervaje, A. K., Inglefield, D. L., Santiso, E. E., Spontak, R. J., & Khan, S. A. (2019). Spectroscopic and Rheological Cross-Analysis of Polyester Polyol Cure Behavior: Role of Polyester Secondary Hydroxyl Content. ACS OMEGA, 4(1), 932–939. https://doi.org/10.1021/acsomega.8b02766 Liu, C., Cao, F., Kulkarni, S. A., Wood, G. P. F., & Santiso, E. E. (2019). Understanding Polymorph Selection of Sulfamerazine in Solution. CRYSTAL GROWTH & DESIGN, 19(12), 6925–6934. https://doi.org/10.1021/acs.cgd.9b00576 King, M. J., Theofanis, P. L., Lemaire, P. C., Santiso, E. E., & Parsons, G. N. (2018). Ab initio analysis of nucleation reactions during tungsten atomic layer deposition on Si(100) and W(110) substrates. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 36(6). https://doi.org/10.1116/1.5044740 Clark, J. A., & Santiso, E. E. (2018). Carbon Sequestration through CO2 Foam-Enhanced Oil Recovery: A Green Chemistry Perspective. ENGINEERING, 4(3), 336–342. https://doi.org/10.1016/j.eng.2018.05.006 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 Pervaje, A. K., Tilly, J. C., Inglefield, D. L., Spontak, R., Khan, S., & Santiso, E. E. (2018). Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-gamma Mie Force Field. MACROMOLECULES, 51(23), 9526–9537. https://doi.org/10.1021/acs.macromol.8b01734 Liu, C., Wood, G. P. F., & Santiso, E. E. (2018). Modelling nucleation from solution with the string method in the osmotic ensemble. MOLECULAR PHYSICS, 116(21-22), 2998–3007. https://doi.org/10.1080/00268976.2018.1482016 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 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 J. Weiser, L., & E. Santiso, E. (2017). Molecular modeling studies of peptoid polymers. AIMS Materials Science, 4(5), 1029–1051. https://doi.org/10.3934/matersci.2017.5.1029 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 Wojnilowicz, M., Tortora, M., Bobay, B. G., Santiso, E., Caruso, M., Micheli, L., … Cavalieri, F. (2016). A combined approach for predicting the cytotoxic effect of drug-nanoaggregates. Journal of Materials Chemistry B, 4(40), 6516–6523. https://doi.org/10.1039/c6tb02105k He, X., Shen, Y., Hung, F. R., & Santiso, E. E. (2016). Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface. JOURNAL OF CHEMICAL PHYSICS, 145(21). https://doi.org/10.1063/1.4963336 He, X., Shen, Y., Hung, F. R., & Santiso, E. E. (2016). Homogeneous Nucleation of [dmim(+)][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study. FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, pp. 107–123. https://doi.org/10.1007/978-981-10-1128-3_7 Santiso, E. E. (2016). Introduction to Bash Scripting. In F. Willmore, E. Jankowski, & C. Colina (Eds.), Introduction to Scientific and Technical Computing (pp. 55–69). https://doi.org/10.1201/9781315382395-5 Santiso, E. E. (2016). Operating Systems Overview. In F. Willmore, E. Jankowski, & C. Colina (Eds.), Introduction to Scientific and Technical Computing (pp. 1–29). https://doi.org/10.1201/9781315382395-2 Mishra, A., Galinsky, N., He, F., Santiso, E. E., & Li, F. (2016). Perovskite-structured AMn(x)B(1-x)O(3) (A = Ca or Ba; B = Fe or Ni) redox catalysts for partial oxidation of methane. CATALYSIS SCIENCE & TECHNOLOGY, 6(12), 4535–4544. https://doi.org/10.1039/c5cy02186c Santiso, E. E., & Trout, B. L. (2015). A general method for molecular modeling of nucleation from the melt. JOURNAL OF CHEMICAL PHYSICS, 143(17). https://doi.org/10.1063/1.4934356 Herdes, C., Santiso, E. E., James, C., Eastoe, J., & Muller, E. A. (2015). Modelling the interfacial behaviour of dilute light-switching surfactant solutions. Journal of Colloid and Interface Science, 445, 16–23. https://doi.org/10.1016/j.jcis.2014.12.040 He, X., Shen, Y., Hung, F. R., & Santiso, E. E. (2015). Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt. JOURNAL OF CHEMICAL PHYSICS, 143(12). https://doi.org/10.1063/1.4931654 Chopade, P. D., Sarma, B., Santiso, E. E., Simpson, J., Fry, J. C., Yurttas, N., … al. (2015). On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A. The Journal of Chemical Physics, 143(24), 244301. https://doi.org/10.1063/1.4937946 Sun, C. C., Sun, W., Price, S., Hughes, C., Ter Horst, J., Veesler, S., … Salvalaglio, M. (2015). Solvent and additive interactions as determinants in the nucleation pathway: general discussion. Faraday Discussions, 179, 383–420. https://doi.org/10.1039/c5fd90038g Santiso, E. E. (2014). Understanding the effect of adsorption on activated processes using molecular theory and simulation. MOLECULAR SIMULATION, 40(7-9), 664–677. https://doi.org/10.1080/08927022.2013.840903 Santiso, E. E., Musolino, N., & Trout, B. L. (2013). Design of Linear Ligands for Selective Separation Using a Genetic Algorithm Applied to Molecular Architecture. Journal of Chemical Information and Modeling, 53(7), 1638–1660. https://doi.org/10.1021/ci400043q Santiso, E. E., Herdes, C., & Mueller, E. A. (2013). On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics. ENTROPY, 15(9), 3734–3745. https://doi.org/10.3390/e15093734 Santiso, E. E., & Trout, B. L. (2011). A general set of order parameters for molecular crystals. JOURNAL OF CHEMICAL PHYSICS, 134(6). https://doi.org/10.1063/1.3548889 Chunsrivirot, S., Santiso, E. E., & Trout, B. L. (2011). Binding affinity of a small molecule to an amorphous polymer in a solvent. Part 2: Preferential binding to local sites on a surface. Langmuir, 27(20), 12396–12404. https://doi.org/10.1021/la202593u Shah, M., Santiso, E. E., & Trout, B. L. (2011). Computer Simulations of Homogeneous Nucleation of Benzene from the Melt. JOURNAL OF PHYSICAL CHEMISTRY B, 115(35), 10400–10412. https://doi.org/10.1021/jp203550t Centrone, A., Santiso, E. E., & Hatton, T. A. (2011). Separation of Chemical Reaction Intermediates by Metal-Organic Frameworks. SMALL, 7(16), 2356–2364. https://doi.org/10.1002/smll.201100098 Santiso, E. E., Huang, L., Gubbins, K. E., Kostov, M. K., George, A. M., & Nardelli, M. B. (2010). 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. 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, Paul, S., Santiso, E. E., & Nardelli, M. B. (2009). Sequestration and selective oxidation of carbon monoxide on graphene edges. JOURNAL OF PHYSICS-CONDENSED MATTER, 21(35). https://doi.org/10.1088/0953-8984/21/35/355008 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 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 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 Jayaraman, A., Santiso, E. E., Hall, C. K., & Genzer, J. (2007). Theoretical study of kinetics of zipping phenomena in biomimetic polymers. PHYSICAL REVIEW E, 76(1). https://doi.org/10.1103/physreve.76.011915 Hoteit, H., Santiso, E., & Firoozabadi, A. (2006). An efficient and robust algorithm for the calculation of gas–liquid critical point of multicomponent petroleum fluids. Fluid Phase Equilibria, 241(1-2), 186–195. https://doi.org/10.1016/j.fluid.2005.12.019 Santiso, E. E., & Firoozabadi, A. (2006). Curvature dependency of surface tension in multicomponent systems. AIChE Journal, 52(1), 311–322. https://doi.org/10.1020/aic.10588 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 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 Santiso, E., & Firoozabadi, A. (2005). Curvature dependency of surface tension in multicomponent systems. AIChE Journal, 52(1), 311–322. https://doi.org/10.1002/aic.10588 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 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 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 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 Santiso, E., & Müller, E. A. (2002). Dense packing of binary and polydisperse hard spheres. Molecular Physics, 100(15), 2461–2469. https://doi.org/10.1080/00268970210125313 Iturralde, L., Santiso, E., & Morales, F. (1996). Mass transfer coefficients for the adsorption of pollutants from aqueous effluents using a pore diffusion model. In N. Piccinini & R. Delorenzo (Eds.), Chemical industry and environment II (Vol. 1). Torino: Politecnico di Torino.