@article{shi_smith_santiso_gubbins_2023, title={A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges}, volume={158}, ISSN={["1089-7690"]}, DOI={10.1063/5.0132487}, number={4}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Shi, Kaihang and Smith, Edward R. and Santiso, Erik E. and Gubbins, Keith E.}, year={2023}, month={Jan} }
 @article{sattor_pervaje_pasquinelli_khan_santiso_2022, title={Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data}, volume={1}, ISSN={["1520-5835"]}, url={https://doi.org/10.1021/acs.macromol.1c00630}, DOI={10.1021/acs.macromol.1c00630}, number={3}, journal={MACROMOLECULES}, publisher={American Chemical Society (ACS)}, author={Sattor, Amulya K. and Pervaje, Amulya K. and Pasquinelli, Melissa A. and Khan, Saad A. and Santiso, Erik E.}, year={2022}, month={Jan} }
 @article{shi_santiso_gubbins_2021, title={Can we define a unique microscopic pressure in inhomogeneous fluids?}, volume={154}, ISSN={["1089-7690"]}, DOI={10.1063/5.0044487}, number={8}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Shi, Kaihang and Santiso, Erik E. and Gubbins, Keith E.}, year={2021}, month={Feb} }
 @article{clark_thacker_mcgill_miles_westmoreland_efimenko_genzer_santiso_2021, title={DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol}, volume={125}, ISSN={["1520-5215"]}, url={https://doi.org/10.1021/acs.jpca.1c00850}, DOI={10.1021/acs.jpca.1c00850}, number={23}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, publisher={American Chemical Society (ACS)}, author={Clark, Jennifer A. and Thacker, Pranav J. and McGill, Charles J. and Miles, Jason R. and Westmoreland, Phillip R. and Efimenko, Kirill and Genzer, Jan and Santiso, Erik E.}, year={2021}, month={Jun}, pages={4943–4956} }
 @article{clark_santiso_2021, title={SAFT-gamma-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water}, volume={125}, ISSN={["1520-5207"]}, DOI={10.1021/acs.jpcb.1c00851}, number={15}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Clark, Jennifer A. and Santiso, Erik E.}, year={2021}, month={Apr}, pages={3867–3882} }
 @article{shi_santiso_gubbins_2020, title={Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces}, volume={36}, ISSN={["0743-7463"]}, DOI={10.1021/acs.langmuir.9b03633}, number={7}, journal={LANGMUIR}, author={Shi, Kaihang and Santiso, Erik E. and Gubbins, Keith E.}, year={2020}, month={Feb}, pages={1822–1838} }
 @article{walker_genzer_santiso_2020, title={Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study}, volume={12}, ISSN={["1944-8252"]}, DOI={10.1021/acsami.0c10747}, number={42}, journal={ACS APPLIED MATERIALS & INTERFACES}, author={Walker, Christopher C. and Genzer, Jan and Santiso, Erik E.}, year={2020}, month={Oct}, pages={47879–47890} }
 @article{smith_fabiani_wang_ramesh_khan_santiso_silva_gorman_menegatti_2020, title={Exploring the physicochemical and morphological properties of peptide‐hybridized dendrimers (
            DendriPeps
            ) and their aggregates}, volume={58}, ISSN={2642-4150 2642-4169}, url={http://dx.doi.org/10.1002/pol.20200277}, DOI={10.1002/pol.20200277}, number={16}, journal={Journal of Polymer Science}, publisher={Wiley}, author={Smith, Ryan J. and Fabiani, Thomas and Wang, Siyao and Ramesh, Srivatsan and Khan, Saad and Santiso, Erik and Silva, Fernando Luis Barroso and Gorman, Christopher and Menegatti, Stefano}, year={2020}, month={Jul}, pages={2234–2247} }
 @article{walker_genzer_santiso_2020, title={Extending the fused-sphere SAFT-gamma Mie force field parameterization approach to poly(vinyl butyral) copolymers}, volume={152}, ISSN={["1089-7690"]}, DOI={10.1063/1.5126213}, number={4}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Walker, Christopher C. and Genzer, Jan and Santiso, Erik E.}, year={2020}, month={Jan} }
 @article{raghuvanshi_zhu_ramezani_menegatti_santiso_mason_rodgers_janka_abolhasani_2020, title={Highly Efficient 1-Octene Hydroformylation at Low Syngas Pressure: From Single-Droplet Screening to Continuous Flow Synthesis}, volume={10}, ISSN={["2155-5435"]}, DOI={10.1021/acscatal.0c01515}, number={14}, journal={ACS CATALYSIS}, author={Raghuvanshi, Keshav and Zhu, Cheng and Ramezani, Mahdi and Menegatti, Stefano and Santiso, Erik E. and Mason, Dawn and Rodgers, Jody and Janka, Mesfin E. and Abolhasani, Milad}, year={2020}, month={Jul}, pages={7535–7542} }
 @article{shi_shen_santiso_gubbins_2020, title={Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube}, volume={16}, ISSN={["1549-9626"]}, DOI={10.1021/acs.jctc.0c00607}, number={9}, journal={JOURNAL OF CHEMICAL THEORY AND COMPUTATION}, author={Shi, Kaihang and Shen, Yifan and Santiso, Erik E. and Gubbins, Keith E.}, year={2020}, month={Sep}, pages={5548–5561} }
 @article{schneible_shi_young_ramesh_he_dowdey_dubnansky_libya_gao_santiso_et al._2020, title={Modified gaphene oxide (GO) particles in peptide hydrogels: a hybrid system enabling scheduled delivery of synergistic combinations of chemotherapeutics}, volume={8}, ISSN={["2050-7518"]}, DOI={10.1039/d0tb00064g}, number={17}, journal={JOURNAL OF MATERIALS CHEMISTRY B}, author={Schneible, John D. and Shi, Kaihang and Young, Ashlyn T. and Ramesh, Srivatsan and He, Nanfei and Dowdey, Clay E. and Dubnansky, Jean Marie and Libya, Radina L. and Gao, Wei and Santiso, Erik and et al.}, year={2020}, month={May}, pages={3852–3868} }
 @article{hijes_shi_noya_santiso_gubbins_sanz_vega_2020, title={The Young-Laplace equation for a solid-liquid interface}, volume={153}, ISSN={["1089-7690"]}, DOI={10.1063/5.0032602}, number={19}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Hijes, P. and Shi, K. and Noya, E. G. and Santiso, E. E. and Gubbins, K. E. and Sanz, E. and Vega, C.}, year={2020}, month={Nov} }
 @article{silva_carloni_cheung_cottone_donnini_foegeding_gulzar_jacquier_lobaskin_mackernan_et al._2020, title={Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations}, volume={11}, ISSN={["1941-1421"]}, DOI={10.1146/annurev-food-032519-051640}, journal={ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 11}, author={Silva, Fernando Luis and Carloni, Paolo and Cheung, David and Cottone, Grazia and Donnini, Serena and Foegeding, E. Allen and Gulzar, Muhammad and Jacquier, Jean Christophe and Lobaskin, Vladimir and MacKernan, Donal and et al.}, year={2020}, pages={365–387} }
 @article{weiser_santiso_2019, title={A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bonds}, volume={40}, ISSN={["1096-987X"]}, DOI={10.1002/jcc.25850}, number={22}, journal={JOURNAL OF COMPUTATIONAL CHEMISTRY}, author={Weiser, Laura J. and Santiso, Erik E.}, year={2019}, month={Aug}, pages={1946–1956} }
 @article{shi_santiso_gubbins_2019, title={Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces}, volume={35}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/ACS.LANGMUIR.9B00440}, DOI={10.1021/ACS.LANGMUIR.9B00440}, number={17}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Shi, Kaihang and Santiso, Erik E. and Gubbins, Keith E.}, year={2019}, month={Apr}, pages={5975–5986} }
 @article{walker_genzer_santiso_2019, title={Development of a fused-sphere SAFT-gamma Mie force field for poly(vinyl alcohol) and poly(ethylene)}, volume={150}, ISSN={["1089-7690"]}, DOI={10.1063/1.5078742}, number={3}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Walker, Christopher C. and Genzer, Jan and Santiso, Erik E.}, year={2019}, month={Jan} }
 @inbook{trout_chadwick_chen_santiso_2019, edition={3rd}, title={Molecular Modeling in Crystallization}, booktitle={Handbook of Industrial Crystallization}, publisher={Cambridge University Press}, author={Trout, B.L. and Chadwick, K. and Chen, J. and Santiso, E.E.}, editor={Myerson, A. and Erdemir, D. and Lee, A.Y.Editors}, year={2019}, month={Jul} }
 @article{pervaje_walker_santiso_2019, title={Molecular simulation of polymers with a SAFT-gamma Mie approach}, volume={45}, ISSN={["1029-0435"]}, DOI={10.1080/08927022.2019.1645331}, number={14-15}, journal={MOLECULAR SIMULATION}, author={Pervaje, Amulya K. and Walker, Christopher C. and Santiso, Erik E.}, year={2019}, month={Oct}, pages={1223–1241} }
 @article{clark_santiso_frischknecht_2019, title={Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)}, volume={151}, ISSN={["1089-7690"]}, DOI={10.1063/1.5116684}, number={10}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Clark, Jennifer A. and Santiso, Erik E. and Frischknecht, Amalie L.}, year={2019}, month={Sep} }
 @article{mishra_li_li_santiso_2019, title={Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling}, volume={31}, ISSN={["1520-5002"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85061650487&partnerID=MN8TOARS}, DOI={10.1021/acs.chemmater.8b03187}, number={3}, journal={CHEMISTRY OF MATERIALS}, author={Mishra, Amit and Li, Tianyang and Li, Fanxing and Santiso, Erik E.}, year={2019}, month={Feb}, pages={689–698} }
 @article{tilly_pervaje_inglefield_santiso_spontak_khan_2019, title={Spectroscopic and Rheological Cross-Analysis of Polyester Polyol Cure Behavior: Role of Polyester Secondary Hydroxyl Content}, volume={4}, ISSN={["2470-1343"]}, url={https://doi.org/10.1021/acsomega.8b02766}, DOI={10.1021/acsomega.8b02766}, number={1}, journal={ACS OMEGA}, publisher={American Chemical Society (ACS)}, author={Tilly, Joseph C. and Pervaje, Amulya K. and Inglefield, David L. and Santiso, Erik E. and Spontak, Richard J. and Khan, Saad A.}, year={2019}, month={Jan}, pages={932–939} }
 @article{liu_cao_kulkarni_wood_santiso_2019, title={Understanding Polymorph Selection of Sulfamerazine in Solution}, volume={19}, ISSN={["1528-7505"]}, DOI={10.1021/acs.cgd.9b00576}, number={12}, journal={CRYSTAL GROWTH & DESIGN}, author={Liu, Chengxiang and Cao, Fengjuan and Kulkarni, Samir A. and Wood, Geoffrey P. F. and Santiso, Erik E.}, year={2019}, month={Dec}, pages={6925–6934} }
 @article{king_theofanis_lemaire_santiso_parsons_2018, title={Ab initio analysis of nucleation reactions during tungsten atomic layer deposition on Si(100) and W(110) substrates}, volume={36}, ISSN={["1520-8559"]}, DOI={10.1116/1.5044740}, number={6}, journal={JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A}, author={King, Mariah J. and Theofanis, Patrick L. and Lemaire, Paul C. and Santiso, Erik E. and Parsons, Gregory N.}, year={2018}, month={Nov} }
 @article{clark_santiso_2018, title={Carbon Sequestration through CO2 Foam-Enhanced Oil Recovery: A Green Chemistry Perspective}, volume={4}, ISSN={["2096-0026"]}, DOI={10.1016/j.eng.2018.05.006}, number={3}, journal={ENGINEERING}, author={Clark, Jennifer A. and Santiso, Erik E.}, year={2018}, month={Jun}, pages={336–342} }
 @article{shi_gu_shen_srivastava_santiso_gubbins_2018, title={High-density equation of state for a two-dimensional Lennard-Jones solid}, volume={148}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.5029488}, DOI={10.1063/1.5029488}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Shi, Kaihang and Gu, Kai and Shen, Yifan and Srivastava, Deepti and Santiso, Erik E. and Gubbins, Keith E.}, year={2018}, month={May}, pages={174505} }
 @article{pervaje_tilly_inglefield_spontak_khan_santiso_2018, title={Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-gamma Mie Force Field}, volume={51}, DOI={10.1021/acs.macromol.8b01734}, number={23}, journal={MACROMOLECULES}, author={Pervaje, Amulya K. and Tilly, Joseph C. and Inglefield, David L. and Spontak, Richard and Khan, Saad and Santiso, Erik E.}, year={2018}, pages={9526–9537} }
 @article{liu_wood_santiso_2018, title={Modelling nucleation from solution with the string method in the osmotic ensemble}, volume={116}, ISSN={["1362-3028"]}, DOI={10.1080/00268976.2018.1482016}, number={21-22}, journal={MOLECULAR PHYSICS}, author={Liu, Chengxiang and Wood, Geoffrey P. F. and Santiso, Erik E.}, year={2018}, pages={2998–3007} }
 @article{gubbins_gu_huang_long_mansell_santiso_shi_sliwinska-bartkowiak_srivastava_2018, title={Surface-Driven High-Pressure Processing}, volume={4}, ISSN={["2096-0026"]}, DOI={10.1016/j.eng.2018.05.004}, number={3}, journal={ENGINEERING}, author={Gubbins, Keith E. and Gu, Kai and Huang, Liangliang and Long, Yun and Mansell, J. Matthew and Santiso, Erik E. and Shi, Kaihang and Sliwinska-Bartkowiak, Malgorzata and Srivastava, Deepti}, year={2018}, month={Jun}, pages={311–320} }
 @article{srivastava_santiso_gubbins_barroso da silva_2017, title={Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins}, volume={33}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/acs.langmuir.7b02271}, DOI={10.1021/acs.langmuir.7b02271}, number={42}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Srivastava, Deepti and Santiso, Erik and Gubbins, Keith and Barroso da Silva, Fernando Luís}, year={2017}, month={Sep}, pages={11417–11428} }
 @article{j. weiser_e. santiso_2017, title={Molecular modeling studies of peptoid polymers}, volume={4}, ISSN={2372-0484}, url={http://dx.doi.org/10.3934/matersci.2017.5.1029}, DOI={10.3934/matersci.2017.5.1029}, number={5}, journal={AIMS Materials Science}, publisher={American Institute of Mathematical Sciences (AIMS)}, author={J. Weiser, Laura and E. Santiso, Erik}, year={2017}, pages={1029–1051} }
 @article{srivastava_santiso_gubbins_2017, title={Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions}, volume={33}, ISSN={0743-7463 1520-5827}, url={http://dx.doi.org/10.1021/acs.langmuir.7b02260}, DOI={10.1021/acs.langmuir.7b02260}, number={42}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Srivastava, Deepti and Santiso, Erik E. and Gubbins, Keith E.}, year={2017}, month={Oct}, pages={11231–11245} }
 @article{srivastava_turner_santiso_gubbins_2017, title={The Nitric Oxide Dimer Reaction in Carbon Nanopores}, volume={122}, ISSN={1520-6106 1520-5207}, url={http://dx.doi.org/10.1021/acs.jpcb.7b10876}, DOI={10.1021/acs.jpcb.7b10876}, number={13}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Srivastava, Deepti and Turner, C. Heath and Santiso, Erik E. and Gubbins, Keith E.}, year={2017}, month={Dec}, pages={3604–3614} }
 @article{wojnilowicz_tortora_bobay_santiso_caruso_micheli_venanzi_menegatti_cavalieri_2016, title={A combined approach for predicting the cytotoxic effect of drug-nanoaggregates}, volume={4}, ISSN={2050-750X 2050-7518}, url={http://dx.doi.org/10.1039/c6tb02105k}, DOI={10.1039/c6tb02105k}, abstractNote={Polymer carriers induce assembly of drugs into nanoaggregates and play a role in tuning the architecture and bioactivity of drug nanoaggregates.}, number={40}, journal={Journal of Materials Chemistry B}, publisher={Royal Society of Chemistry (RSC)}, author={Wojnilowicz, M. and Tortora, M. and Bobay, B. G. and Santiso, E. and Caruso, M. and Micheli, L. and Venanzi, M. and Menegatti, S. and Cavalieri, F.}, year={2016}, pages={6516–6523} }
 @article{he_shen_hung_santiso_2016, title={Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface}, volume={145}, ISSN={["1089-7690"]}, DOI={10.1063/1.4963336}, number={21}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={He, Xiaoxia and Shen, Yan and Hung, Francisco R. and Santiso, Erik E.}, year={2016}, month={Dec} }
 @article{he_shen_hung_santiso_2016, title={Homogeneous Nucleation of [dmim(+)][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study}, ISBN={["978-981-10-1126-9"]}, ISSN={["2364-5083"]}, DOI={10.1007/978-981-10-1128-3_7}, journal={FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION}, author={He, Xiaoxia and Shen, Yan and Hung, Francisco R. and Santiso, Erik E.}, year={2016}, pages={107–123} }
 @inbook{santiso_2016, title={Introduction to Bash Scripting}, ISBN={9781498745048 9781498745062}, url={http://dx.doi.org/10.1201/9781315382395-5}, DOI={10.1201/9781315382395-5}, booktitle={Introduction to Scientific and Technical Computing}, publisher={CRC Press}, author={Santiso, E.E.}, editor={Willmore, F. and Jankowski, E. and Colina, C.Editors}, year={2016}, month={Aug}, pages={55–69} }
 @inbook{santiso_2016, title={Operating Systems Overview}, ISBN={9781498745048 9781498745062}, url={http://dx.doi.org/10.1201/9781315382395-2}, DOI={10.1201/9781315382395-2}, booktitle={Introduction to Scientific and Technical Computing}, publisher={CRC Press}, author={Santiso, E.E.}, editor={Willmore, F. and Jankowski, E. and Colina, C.Editors}, year={2016}, month={Aug}, pages={1–29} }
 @article{mishra_galinsky_he_santiso_li_2016, title={Perovskite-structured AMn(x)B(1-x)O(3) (A = Ca or Ba; B = Fe or Ni) redox catalysts for partial oxidation of methane}, volume={6}, ISSN={["2044-4761"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84975156629&partnerID=MN8TOARS}, DOI={10.1039/c5cy02186c}, number={12}, journal={CATALYSIS SCIENCE & TECHNOLOGY}, author={Mishra, Amit and Galinsky, Nathan and He, Feng and Santiso, Erik E. and Li, Fanxing}, year={2016}, pages={4535–4544} }
 @article{santiso_trout_2015, title={A general method for molecular modeling of nucleation from the melt}, volume={143}, ISSN={["1089-7690"]}, DOI={10.1063/1.4934356}, number={17}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Santiso, Erik E. and Trout, Bernhardt L.}, year={2015}, month={Nov} }
 @article{herdes_santiso_james_eastoe_muller_2015, title={Modelling the interfacial behaviour of dilute light-switching surfactant solutions}, volume={445}, DOI={10.1016/j.jcis.2014.12.040}, journal={Journal of Colloid and Interface Science}, author={Herdes, C. and Santiso, Erik E. and James, C. and Eastoe, J. and Muller, E. A.}, year={2015}, pages={16–23} }
 @article{he_shen_hung_santiso_2015, title={Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt}, volume={143}, ISSN={["1089-7690"]}, DOI={10.1063/1.4931654}, number={12}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={He, Xiaoxia and Shen, Yan and Hung, Francisco R. and Santiso, Erik E.}, year={2015}, month={Sep} }
 @article{chopade_sarma_santiso_simpson_fry_yurttas_biermann_chen_trout_myerson_et al._2015, title={On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A}, volume={143}, ISSN={0021-9606 1089-7690}, url={http://dx.doi.org/10.1063/1.4937946}, DOI={10.1063/1.4937946}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Chopade, Prashant D. and Sarma, Bipul and Santiso, Erik E. and Simpson, Jeffrey and Fry, John C. and Yurttas, Nese and Biermann, Kari L. and Chen, Jie and Trout, Bernhardt L. and Myerson, Allan S. and et al.}, year={2015}, month={Dec}, pages={244301} }
 @article{sun_sun_price_hughes_ter horst_veesler_lewtas_myerson_pan_coquerel_et al._2015, title={Solvent and additive interactions as determinants in the nucleation pathway: general discussion}, volume={179}, ISSN={1359-6640 1364-5498}, url={http://dx.doi.org/10.1039/c5fd90038g}, DOI={10.1039/c5fd90038g}, journal={Faraday Discussions}, publisher={Royal Society of Chemistry (RSC)}, author={Sun, Changquan Calvin and Sun, Wenhao and Price, Sarah and Hughes, Colan and Ter Horst, Joop and Veesler, Stéphane and Lewtas, Ken and Myerson, Allan and Pan, Haihua and Coquerel, Gerard and et al.}, year={2015}, pages={383–420} }
 @article{santiso_2014, title={Understanding the effect of adsorption on activated processes using molecular theory and simulation}, volume={40}, ISSN={["1029-0435"]}, DOI={10.1080/08927022.2013.840903}, number={7-9}, journal={MOLECULAR SIMULATION}, author={Santiso, Erik E.}, year={2014}, month={Aug}, pages={664–677} }
 @article{santiso_musolino_trout_2013, title={Design of Linear Ligands for Selective Separation Using a Genetic Algorithm Applied to Molecular Architecture}, volume={53}, ISSN={1549-9596 1549-960X}, url={http://dx.doi.org/10.1021/ci400043q}, DOI={10.1021/ci400043q}, number={7}, journal={Journal of Chemical Information and Modeling}, publisher={American Chemical Society (ACS)}, author={Santiso, Erik E. and Musolino, Nicholas and Trout, Bernhardt L.}, year={2013}, month={Jul}, pages={1638–1660} }
 @article{santiso_herdes_mueller_2013, title={On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics}, volume={15}, ISSN={["1099-4300"]}, DOI={10.3390/e15093734}, number={9}, journal={ENTROPY}, author={Santiso, Erik E. and Herdes, Carmelo and Mueller, Erich A.}, year={2013}, month={Sep}, pages={3734–3745} }
 @article{santiso_trout_2011, title={A general set of order parameters for molecular crystals}, volume={134}, ISSN={["1089-7690"]}, DOI={10.1063/1.3548889}, number={6}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Santiso, Erik E. and Trout, Bernhardt L.}, year={2011}, month={Feb} }
 @article{chunsrivirot_santiso_trout_2011, title={Binding affinity of a small molecule to an amorphous polymer in a solvent. Part 2: Preferential binding to local sites on a surface}, volume={27}, DOI={10.1021/la202593u}, number={20}, journal={Langmuir}, author={Chunsrivirot, S. and Santiso, Erik E. and Trout, B.L.}, year={2011}, pages={12396–12404} }
 @article{shah_santiso_trout_2011, title={Computer Simulations of Homogeneous Nucleation of Benzene from the Melt}, volume={115}, ISSN={["1520-6106"]}, DOI={10.1021/jp203550t}, number={35}, journal={JOURNAL OF PHYSICAL CHEMISTRY B}, author={Shah, Manas and Santiso, Erik E. and Trout, Bernhardt L.}, year={2011}, month={Sep}, pages={10400–10412} }
 @article{centrone_santiso_hatton_2011, title={Separation of Chemical Reaction Intermediates by Metal-Organic Frameworks}, volume={7}, ISSN={["1613-6829"]}, DOI={10.1002/smll.201100098}, number={16}, journal={SMALL}, author={Centrone, Andrea and Santiso, Erik E. and Hatton, T. Alan}, year={2011}, month={Aug}, pages={2356–2364} }
 @inbook{santiso_huang_gubbins_kostov_george_nardelli_2010, place={Valencia, CA}, title={Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials}, booktitle={Quantum Chemical Calculations of Surfaces and Interfaces of Materials}, publisher={American Scientific Publishers}, author={Santiso, E.E. and Huang, L. and Gubbins, K.E. and Kostov, M.K. and George, A.M. and Nardelli, M.B.}, editor={Basiuk, V.A. and Ugliengo, P.Editors}, year={2010} }
 @inbook{santiso_huang_gubbins_kostov_george_nardelli_2009, title={Ab initio simulations of chemical reactions in nanostructured carbon materials}, ISBN={1588831388}, booktitle={Quantum chemical calculations of surfaces and interfaces of materials}, publisher={Stevenson Ranch, Calif.: American Scientific Publishers,}, author={Santiso, E. E. and Huang, L. and Gubbins, K. E. and Kostov, M. K. and George, A. M. and Nardelli, M. B.}, editor={V. A. Basiuk and Ugliengo, P.Editors}, year={2009} }
 @article{paul_santiso_nardelli_2009, title={Sequestration and selective oxidation of carbon monoxide on graphene edges}, volume={21}, ISSN={["1361-648X"]}, DOI={10.1088/0953-8984/21/35/355008}, number={35}, journal={JOURNAL OF PHYSICS-CONDENSED MATTER}, author={Paul, Sujata and Santiso, Erik E. and Nardelli, Marco Buongiorno}, year={2009}, month={Sep} }
 @article{santiso_nardelli_gubbins_2008, title={A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons}, volume={128}, ISSN={["1089-7690"]}, DOI={10.1063/1.2819238}, number={3}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Santiso, Erik E. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2008}, month={Jan} }
 @article{huang_santiso_nardelli_gubbins_2008, title={Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation}, volume={128}, ISSN={["0021-9606"]}, DOI={10.1063/1.2931456}, number={21}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Huang, Liping and Santiso, Erik E. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2008}, month={Jun} }
 @article{santiso_nardelli_gubbins_2008, title={Isomerization kinetics of small hydrocarbons in confinement}, volume={14}, ISSN={["1572-8757"]}, DOI={10.1007/s10450-007-9075-8}, number={2-3}, journal={ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY}, author={Santiso, Erik E. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2008}, month={Jun}, pages={181–188} }
 @article{santiso_kostov_george_nardelli_gubbins_2007, title={Confinement effects on chemical reactions - Toward an integrated rational catalyst design}, volume={253}, ISSN={["1873-5584"]}, DOI={10.1016/j.apsusc.2006.12.121}, number={13}, journal={APPLIED SURFACE SCIENCE}, author={Santiso, Erik E. and Kostov, Milen K. and George, Aaron M. and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2007}, month={Apr}, pages={5570–5579} }
 @article{jayaraman_santiso_hall_genzer_2007, title={Theoretical study of kinetics of zipping phenomena in biomimetic polymers}, volume={76}, ISSN={["1550-2376"]}, DOI={10.1103/physreve.76.011915}, number={1}, journal={PHYSICAL REVIEW E}, author={Jayaraman, Arthi and Santiso, Erik E. and Hall, Carol K. and Genzer, Jan}, year={2007}, month={Jul} }
 @article{hoteit_santiso_firoozabadi_2006, title={An efficient and robust algorithm for the calculation of gas–liquid critical point of multicomponent petroleum fluids}, volume={241}, ISSN={0378-3812}, url={http://dx.doi.org/10.1016/j.fluid.2005.12.019}, DOI={10.1016/j.fluid.2005.12.019}, number={1-2}, journal={Fluid Phase Equilibria}, publisher={Elsevier BV}, author={Hoteit, Hussein and Santiso, Erik and Firoozabadi, Abbas}, year={2006}, month={Mar}, pages={186–195} }
 @article{santiso_firoozabadi_2006, title={Curvature dependency of surface tension in multicomponent systems}, volume={52}, DOI={10.1020/aic.10588}, number={1}, journal={AIChE Journal}, author={Santiso, Erik E. and Firoozabadi, A.}, year={2006}, pages={311–322} }
 @article{santiso_george_gubbins_nardelli_2006, title={Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde}, volume={125}, ISSN={["1089-7690"]}, DOI={10.1063/1.2220566}, number={8}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Santiso, Erik E. and George, Aaron M. and Gubbins, Keith E. and Nardelli, Marco Buongiorno}, year={2006}, month={Aug} }
 @article{santiso_george_turner_kostov_gubbins_buongiorno-nardelli_sliwinska-bartkowiak_2005, title={Adsorption and catalysis: The effect of confinement on chemical reactions}, volume={252}, ISSN={["1873-5584"]}, DOI={10.1016/j.apsusc.2005.02.101}, number={3}, journal={APPLIED SURFACE SCIENCE}, author={Santiso, EE and George, AM and Turner, CH and Kostov, MK and Gubbins, KE and Buongiorno-Nardelli, M and Sliwinska-Bartkowiak, M}, year={2005}, month={Oct}, pages={766–777} }
 @article{santiso_firoozabadi_2005, title={Curvature dependency of surface tension in multicomponent systems}, volume={52}, ISSN={0001-1541 1547-5905}, url={http://dx.doi.org/10.1002/aic.10588}, DOI={10.1002/aic.10588}, number={1}, journal={AIChE Journal}, publisher={Wiley}, author={Santiso, Erik and Firoozabadi, Abbas}, year={2005}, pages={311–322} }
 @article{kostov_santiso_george_gubbins_nardelli_2005, title={Dissociation of water on defective carbon substrates}, volume={95}, ISSN={["1079-7114"]}, DOI={10.1103/physrevlett.95.136105}, number={13}, journal={PHYSICAL REVIEW LETTERS}, author={Kostov, MK and Santiso, EE and George, AM and Gubbins, KE and Nardelli, MB}, year={2005}, month={Sep} }
 @article{santiso_george_sliwinska-bartkowiak_nardelli_gubbins_2005, title={Effect of Confinement on Chemical Reactions}, volume={11}, ISSN={0929-5607 1572-8757}, url={http://dx.doi.org/10.1007/s10450-005-5949-9}, DOI={10.1007/s10450-005-5949-9}, number={S1}, journal={Adsorption}, publisher={Springer Nature}, author={Santiso, Erik E. and George, Aaron M. and Sliwinska-bartkowiak, Malgorzata and Nardelli, Marco Buongiorno and Gubbins, Keith E.}, year={2005}, month={Jul}, pages={349–354} }
 @article{sliwinska-bartkowiak_hung_santiso_coasne_dudziak_siperstein_gubbins_2005, title={Effect of Confinement on Freezing of CCl4 in Cylindrical Pores}, volume={11}, ISSN={0929-5607 1572-8757}, url={http://dx.doi.org/10.1007/s10450-005-5956-x}, DOI={10.1007/s10450-005-5956-x}, number={S1}, journal={Adsorption}, publisher={Springer Nature}, author={Sliwinska-Bartkowiak, Malgorzata and Hung, Francisco R. and Santiso, Erik E. and Coasne, Benoit and Dudziak, Grazyna and Siperstein, Flor R. and Gubbins, Keith E.}, year={2005}, month={Jul}, pages={391–396} }
 @article{hung_coasne_santiso_gubbins_siperstein_sliwinska-bartkowiak_2005, title={Molecular modeling of freezing of simple fluids confined within carbon nanotubes}, volume={122}, ISSN={["1089-7690"]}, DOI={10.1063/1.1881072}, number={14}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Hung, FR and Coasne, B and Santiso, EE and Gubbins, KE and Siperstein, FR and Sliwinska-Bartkowiak, M}, year={2005}, month={Apr} }
 @misc{santiso_gubbins_2004, title={Multi-scale molecular modeling of chemical reactivity}, volume={30}, ISSN={["1029-0435"]}, DOI={10.1080/08927020412331294878}, number={11-12}, journal={MOLECULAR SIMULATION}, author={Santiso, EE and Gubbins, KE}, year={2004}, pages={699–748} }
 @article{santiso_müller_2002, title={Dense packing of binary and polydisperse hard spheres}, volume={100}, ISSN={0026-8976 1362-3028}, url={http://dx.doi.org/10.1080/00268970210125313}, DOI={10.1080/00268970210125313}, number={15}, journal={Molecular Physics}, publisher={Informa UK Limited}, author={Santiso, E and Müller, EA}, year={2002}, month={Aug}, pages={2461–2469} }
 @inbook{iturralde_santiso_morales_1996, title={Mass transfer coefficients for the adsorption of pollutants from aqueous effluents using a pore diffusion model}, volume={1}, booktitle={Chemical industry and environment II}, publisher={Torino: Politecnico di Torino}, author={Iturralde, L. and Santiso, E. and Morales, F.}, editor={N. Piccinini and Delorenzo, R.Editors}, year={1996} }