A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges von Shi, Kaihang, Smith, Edward R., Santiso, Erik E., Gubbins, Keith E.

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Can we define a unique microscopic pressure in inhomogeneous fluids? von Shi, Kaihang, Santiso, Erik E., Gubbins, Keith E.

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Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube von Shi, Kaihang, Shen, Yifan, Santiso, Erik E, Gubbins, Keith E

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Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions von Srivastava, Deepti, Santiso, Erik E, Gubbins, Keith E

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Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces von Shi, Kaihang, Santiso, Erik E, Gubbins, Keith E

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The Nitric Oxide Dimer Reaction in Carbon Nanopores von Srivastava, Deepti, Turner, C. Heath, Santiso, Erik E, Gubbins, Keith E

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On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics von Santiso, Erik, Herdes, Carmelo, Müller, Erich

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High-density equation of state for a two-dimensional Lennard-Jones solid von Shi, Kaihang, Gu, Kai, Shen, Yifan, Srivastava, Deepti, Santiso, Erik E., Gubbins, Keith E.

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Computer Simulations of Homogeneous Nucleation of Benzene from the Melt von Shah, Manas, Santiso, Erik E, Trout, Bernhardt L

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Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling von Mishra, Amit, Li, Tianyang, Li, Fanxing, Santiso, Erik E

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In Silico Structural Comparison of Aromatic and Aliphatic Chiral Peptoid Oligomers von Jain, Rakshit Kumar, Hall, Carol K., Santiso, Erik E.

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A CGenFF‐based force field for simulations of peptoids with both cis and trans peptide bonds von Weiser, Laura J., Santiso, Erik E.

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Molecular modeling studies of peptoid polymers von J. Weiser, Laura, E. Santiso, Erik

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Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers von Jain, Rakshit Kumar, Hall, Carol K., Santiso, Erik E.

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Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes) von Clark, Jennifer A., Santiso, Erik E., Frischknecht, Amalie L.

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Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study von Walker, Christopher C, Genzer, Jan, Santiso, Erik E

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SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water von Clark, Jennifer A, Santiso, Erik E

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Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces von Shi, Kaihang, Santiso, Erik E, Gubbins, Keith E

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Development of a fused-sphere SAFT-γ Mie force field for poly(vinyl alcohol) and poly(ethylene) von Walker, Christopher C., Genzer, Jan, Santiso, Erik E.

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Extending the fused-sphere SAFT-γ Mie force field parameterization approach to poly(vinyl butyral) copolymers von Walker, Christopher C., Genzer, Jan, Santiso, Erik E.

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