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Erik E. Santiso, Ph.D. - Publications

Affiliations: 
2007 North Carolina State University, Raleigh, NC 
Area:
Chemical Engineering, Physical Chemistry
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44 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Shi K, Smith ER, Santiso EE, Gubbins KE. A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges. The Journal of Chemical Physics. 158: 040901. PMID 36725519 DOI: 10.1063/5.0132487  0.778
2021 Shi K, Santiso EE, Gubbins KE. Can we define a unique microscopic pressure in inhomogeneous fluids? The Journal of Chemical Physics. 154: 084502. PMID 33639773 DOI: 10.1063/5.0044487  0.785
2020 Walker CC, Genzer J, Santiso EE. The effect of poly(vinyl butyral) co-monomer sequence on adhesion to amorphous silica: a coarse-grained molecular dynamics study. Acs Applied Materials & Interfaces. PMID 32921047 DOI: 10.1021/Acsami.0C10747  0.357
2020 Shi K, Shen Y, Santiso EE, Gubbins KE. Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube. Journal of Chemical Theory and Computation. PMID 32786919 DOI: 10.1021/Acs.Jctc.0C00607  0.781
2020 Schneible JD, Shi K, Young AT, Ramesh S, He N, Dowdey CE, Dubnansky JM, Lilova RL, Gao W, Santiso E, Daniele M, Menegatti S. Modified gaphene oxide (GO) particles in peptide hydrogels: a hybrid system enabling scheduled delivery of synergistic combinations of chemotherapeutics. Journal of Materials Chemistry. B. PMID 32219269 DOI: 10.1039/D0Tb00064G  0.741
2020 Walker CC, Genzer J, Santiso EE. Extending the fused-sphere SAFT-γ Mie force field parameterization approach to poly(vinyl butyral) copolymers. The Journal of Chemical Physics. 152: 044903. PMID 32007037 DOI: 10.1063/1.5126213  0.343
2020 Shi K, Santiso EE, Gubbins KE. Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31983207 DOI: 10.1021/Acs.Langmuir.9B03633  0.763
2020 da Silva FLB, Carloni P, Cheung D, Cottone G, Donnini S, Allen Foegeding E, Gulzar M, Jacquier JC, Lobaskin V, MacKernan D, Naveh ZMH, Radhakrishnan R, Santiso EE. Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations. Annual Review of Food Science and Technology. PMID 31951485 DOI: 10.1146/Annurev-Food-032519-051640  0.519
2020 Pervaje AK, Tilly JC, Detwiler AT, Spontak RJ, Khan SA, Santiso EE. Molecular Simulations of Thermoset Polymers Implementing Theoretical Kinetics with Top-Down Coarse-Grained Models Macromolecules. 53: 2310-2322. DOI: 10.1021/Acs.Macromol.9B02255  0.307
2019 Clark JA, Santiso EE, Frischknecht AL. Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes). The Journal of Chemical Physics. 151: 104901. PMID 31521074 DOI: 10.1063/1.5116684  0.317
2019 Weiser LJ, Santiso EE. A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bonds. Journal of Computational Chemistry. PMID 31062370 DOI: 10.1002/Jcc.25850  0.725
2019 Shi K, Santiso EE, Gubbins KE. Bottom-up Approach to the Coarse-grained Surface Model: Effective Solid-fluid Potentials for Adsorption on Heterogeneous Surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 30955335 DOI: 10.1021/Acs.Langmuir.9B00440  0.768
2019 Walker CC, Genzer J, Santiso EE. Development of a fused-sphere SAFT-γ Mie force field for poly(vinyl alcohol) and poly(ethylene). The Journal of Chemical Physics. 150: 034901. PMID 30660157 DOI: 10.1063/1.5078742  0.349
2019 Pervaje AK, Walker CC, Santiso EE. Molecular simulation of polymers with a SAFT-γ Mie approach Molecular Simulation. 45: 1223-1241. DOI: 10.1080/08927022.2019.1645331  0.325
2018 Shi K, Gu K, Shen Y, Srivastava D, Santiso EE, Gubbins KE. High-density equation of state for a two-dimensional Lennard-Jones solid. The Journal of Chemical Physics. 148: 174505. PMID 29739216 DOI: 10.1063/1.5029488  0.739
2018 King MJ, Theofanis PL, Lemaire PC, Santiso EE, Parsons GN. 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: 061507. DOI: 10.1116/1.5044740  0.524
2018 Pervaje AK, Tilly JC, Inglefield DL, Spontak RJ, Khan SA, Santiso EE. Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-γ Mie Force Field Macromolecules. 51: 9526-9537. DOI: 10.1021/Acs.Macromol.8B01734  0.318
2018 Gubbins KE, Gu K, Huang L, Long Y, Mansell JM, Santiso EE, Shi K, Śliwińska-Bartkowiak M, Srivastava D. Surface-Driven High-Pressure Processing Engineering. 4: 311-320. DOI: 10.1016/J.Eng.2018.05.004  0.749
2017 Srivastava D, Turner CH, Santiso EE, Gubbins KE. The Nitric Oxide Dimer Reaction in Carbon Nano-Pores. The Journal of Physical Chemistry. B. PMID 29241009 DOI: 10.1021/Acs.Jpcb.7B10876  0.793
2017 Srivastava D, Santiso E, Gubbins KE. Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid-Wall Interactions. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28910534 DOI: 10.1021/Acs.Langmuir.7B02260  0.81
2017 Srivastava D, Santiso E, Gubbins KE, Barroso da Silva FL. Computationally mapping pKa shifts due to the presence of a polyelectrolyte chain around whey proteins. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28859478 DOI: 10.1021/Acs.Langmuir.7B02271  0.749
2016 He X, Shen Y, Hung FR, Santiso EE. Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface. The Journal of Chemical Physics. 145: 211919. PMID 28799378 DOI: 10.1063/1.4963336  0.654
2015 He X, Shen Y, Hung FR, Santiso EE. Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt. The Journal of Chemical Physics. 143: 124506. PMID 26429023 DOI: 10.1063/1.4931654  0.645
2015 Herdes C, Santiso EE, James C, Eastoe J, Müller EA. Modelling the interfacial behaviour of dilute light-switching surfactant solutions. Journal of Colloid and Interface Science. 445: 16-23. PMID 25594882 DOI: 10.1016/J.Jcis.2014.12.040  0.555
2014 Santiso EE. Understanding the effect of adsorption on activated processes using molecular theory and simulation Molecular Simulation. 40: 664-677. DOI: 10.1080/08927022.2013.840903  0.362
2013 Santiso EE, Musolino N, Trout BL. Design of linear ligands for selective separation using a genetic algorithm applied to molecular architecture. Journal of Chemical Information and Modeling. 53: 1638-60. PMID 23844994 DOI: 10.1021/Ci400043Q  0.32
2013 Santiso E, Herdes C, Müller E. On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics Entropy. 15: 3734-3745. DOI: 10.3390/E15093734  0.559
2013 He X, Santiso EE, Hung FR. Structure, dynamics and crystallization of ionic liquids in the bulk and under confinement Computational Molecular Science and Engineering Forum 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 59.  0.574
2011 Centrone A, Santiso EE, Hatton TA. Separation of chemical reaction intermediates by metal-organic frameworks. Small (Weinheim An Der Bergstrasse, Germany). 7: 2356-64. PMID 21626684 DOI: 10.1002/Smll.201100098  0.313
2009 Paul S, Santiso EE, Buongiorno Nardelli M. Sequestration and selective oxidation of carbon monoxide on graphene edges. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 355008. PMID 21828629 DOI: 10.1088/0953-8984/21/35/355008  0.32
2008 Huang L, Santiso EE, Nardelli MB, Gubbins KE. Catalytic role of carbons in methane decomposition for CO- and CO2-free hydrogen generation. The Journal of Chemical Physics. 128: 214702. PMID 18537442 DOI: 10.1063/1.2931456  0.657
2008 Santiso EE, Buongiorno Nardelli M, Gubbins KE. A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons. The Journal of Chemical Physics. 128: 034704. PMID 18205515 DOI: 10.1063/1.2819238  0.634
2008 Santiso EE, Nardelli MB, Gubbins KE. Isomerization kinetics of small hydrocarbons in confinement Adsorption. 14: 181-188. DOI: 10.1007/S10450-007-9075-8  0.629
2007 Santiso EE, Kostov MK, George AM, Nardelli MB, Gubbins KE. Confinement effects on chemical reactions-Toward an integrated rational catalyst design Applied Surface Science. 253: 5570-5579. DOI: 10.1016/J.Apsusc.2006.12.121  0.615
2006 Santiso EE, George AM, Gubbins KE, Buongiorno Nardelli M. Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde. The Journal of Chemical Physics. 125: 084711. PMID 16965043 DOI: 10.1063/1.2220566  0.624
2005 Kostov MK, Santiso EE, George AM, Gubbins KE, Nardelli MB. Dissociation of water on defective carbon substrates. Physical Review Letters. 95: 136105. PMID 16197155 DOI: 10.1103/Physrevlett.95.136105  0.588
2005 Hung FR, Coasne B, Santiso EE, Gubbins KE, Siperstein FR, Sliwinska-Bartkowiak M. Molecular modeling of freezing of simple fluids confined within carbon nanotubes. The Journal of Chemical Physics. 122: 144706. PMID 15847552 DOI: 10.1063/1.1881072  0.763
2005 Hung FR, Coasne B, Santiso EE, Gubbins KE, Siperstein FR, Sliwinska-Bartkowiak M. Molecular modeling of freezing of simple fluids confined within carbon nanotubes Journal of Chemical Physics. 122. DOI: 10.1063/1.1881072  0.722
2005 Santiso EE, George AM, Turner CH, Kostov MK, Gubbins KE, Buongiorno-Nardelli M, Sliwinska-Bartkowiak M. Adsorption and catalysis: The effect of confinement on chemical reactions Applied Surface Science. 252: 766-777. DOI: 10.1016/J.Apsusc.2005.02.101  0.603
2005 Sliwinska-Bartkowiak M, Hung FR, Santiso EE, Coasne B, Dudziak G, Siperstein FR, Gubbins KE. Effect of confinement on freezing of CCl4 in cylindrical pores Adsorption. 11: 391-396. DOI: 10.1007/S10450-005-5956-X  0.753
2005 Santiso EE, George AM, Sliwinska-Bartkowiak M, Nardelli MB, Gubbins KE. Effect of confinement on chemical reactions Adsorption. 11: 349-354. DOI: 10.1007/S10450-005-5949-9  0.638
2005 Santiso E, Firoozabadi A. Curvature dependency of surface tension in multicomponent systems Aiche Journal. 52: 311-322. DOI: 10.1002/Aic.10588  0.337
2004 Santiso EE, Gubbins KE. Multi-scale molecular modeling of chemical reactivity Molecular Simulation. 30: 699-748. DOI: 10.1080/08927020412331294878  0.602
2002 SANTISO E, MÜLLER EA. Dense packing of binary and polydisperse hard spheres Molecular Physics. 100: 2461-2469. DOI: 10.1080/00268970210125313  0.515
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