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A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges

The Journal of chemical physics, 2023-01, Vol.158 (4), p.040901-040901

2023

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Can we define a unique microscopic pressure in inhomogeneous fluids?

The Journal of chemical physics, 2021-02, Vol.154 (8), p.084502-084502

2021

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Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5548-5561

2020

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Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions

Langmuir, 2017-10, Vol.33 (42), p.11231-11245

2017

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Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces

Langmuir, 2019-04, Vol.35 (17), p.5975-5986

2019

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Dissociation of water on defective carbon substrates

Physical review letters, 2005-09, Vol.95 (13), p.136105.1-136105.4, Article 136105

2005

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The Young–Laplace equation for a solid–liquid interface

The Journal of chemical physics, 2020-11, Vol.153 (19), p.191102-191102

2020

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The Nitric Oxide Dimer Reaction in Carbon Nanopores

The journal of physical chemistry. B, 2018-04, Vol.122 (13), p.3604-3614

2018

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High-density equation of state for a two-dimensional Lennard-Jones solid

The Journal of chemical physics, 2018-05, Vol.148 (17), p.174505-174505

2018

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On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics

Entropy (Basel, Switzerland), 2013-09, Vol.15 (9), p.3734-3745

2013

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Computer Simulations of Homogeneous Nucleation of Benzene from the Melt

The journal of physical chemistry. B, 2011-09, Vol.115 (35), p.10400-10412

2011

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Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling

Chemistry of materials, 2019-02, Vol.31 (3), p.689-698

2019

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Carbon Sequestration through CO2 Foam-Enhanced Oil Recovery: A Green Chemistry Perspective

Engineering (Beijing, China), 2018-06, Vol.4 (3), p.336-342

2018

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A CGenFF‐based force field for simulations of peptoids with both cis and trans peptide bonds

Journal of computational chemistry, 2019-08, Vol.40 (22), p.1946-1956

2019

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Molecular modeling studies of peptoid polymers

AIMS materials science, 2017-01, Vol.4 (5), p.1029-1051

2017

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Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers

Journal of chemical theory and computation, 2023-12, Vol.19 (24), p.9457-9467

2023

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Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)

The Journal of chemical physics, 2019-09, Vol.151 (10)

2019

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Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces

Langmuir, 2020-02, Vol.36 (7), p.1822-1838

2020

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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

The journal of physical chemistry. B, 2021-04, Vol.125 (15), p.3867-3882

2021

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Adsorption and catalysis: The effect of confinement on chemical reactions

Applied surface science, 2005-10, Vol.252 (3), p.766-777

2005

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Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study

ACS applied materials & interfaces, 2020-10, Vol.12 (42), p.47879-47890

2020

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Development of a fused-sphere SAFT-γ Mie force field for poly(vinyl alcohol) and poly(ethylene)

The Journal of chemical physics, 2019-01, Vol.150 (3), p.034901-034901

2019

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Extending the fused-sphere SAFT-γ Mie force field parameterization approach to poly(vinyl butyral) copolymers

The Journal of chemical physics, 2020-01, Vol.152 (4), p.044903-044903

2020

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A general set of order parameters for molecular crystals

The Journal of chemical physics, 2011-02, Vol.134 (6), p.064109-064109-17

2011

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Highly Efficient 1‑Octene Hydroformylation at Low Syngas Pressure: From Single-Droplet Screening to Continuous Flow Synthesis

ACS catalysis, 2020-07, Vol.10 (14), p.7535-7542

2020

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A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges

Can we define a unique microscopic pressure in inhomogeneous fluids?

Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube

Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions

Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces

Dissociation of water on defective carbon substrates

The Young–Laplace equation for a solid–liquid interface

The Nitric Oxide Dimer Reaction in Carbon Nanopores

High-density equation of state for a two-dimensional Lennard-Jones solid

On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics

Computer Simulations of Homogeneous Nucleation of Benzene from the Melt

Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling

Carbon Sequestration through CO2 Foam-Enhanced Oil Recovery: A Green Chemistry Perspective

A CGenFF‐based force field for simulations of peptoids with both cis and trans peptide bonds

Molecular modeling studies of peptoid polymers

Using Enhanced Sampling Simulations to Study the Conformational Space of Chiral Aromatic Peptoid Monomers

Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)

Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces

SAFT-γ-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water

Adsorption and catalysis: The effect of confinement on chemical reactions

Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study

Development of a fused-sphere SAFT-γ Mie force field for poly(vinyl alcohol) and poly(ethylene)

Extending the fused-sphere SAFT-γ Mie force field parameterization approach to poly(vinyl butyral) copolymers

A general set of order parameters for molecular crystals

Highly Efficient 1‑Octene Hydroformylation at Low Syngas Pressure: From Single-Droplet Screening to Continuous Flow Synthesis

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