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Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

Physical chemistry chemical physics : PCCP, 2011-11, Vol.13 (44), p.19943-1995

2011

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Effects of an Applied Electric Field on the Vapor−Liquid Equilibria of Water, Methanol, and Dimethyl Ether

The journal of physical chemistry. B, 2010-04, Vol.114 (12), p.4261-4270

2010

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Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory

The Journal of chemical physics, 2011-09, Vol.135 (12), p.124712-124712-8

2011

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Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

Chemphyschem, 2014-08, Vol.15 (11), p.2225-2229

2014

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Molecular-Level Comparison of Alkylsilane and Polar-Embedded Reversed-Phase Liquid Chromatography Systems

Analytical chemistry (Washington), 2008-08, Vol.80 (16), p.6214-6221

2008

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Peer Review Appreciation at JCED

Journal of chemical and engineering data, 2018-09, Vol.63 (9), p.3169-3169

2018

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Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases

Journal of Chromatography A, 2011-12, Vol.1218 (51), p.9183-9193

2011

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Liquid-liquid equilibria for soft-repulsive particles: improved equation of state and methodology for representing molecules of different sizes and chemistry in dissipative particle dynamics

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044902-044902

2015

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Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

Journal of chemical theory and computation, 2024-06, Vol.20 (12), p.5259-5275

2024

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Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation : I. Effects on chain conformation and interfacial properties

Journal of chromatography, 2008-09, Vol.1204 (1), p.11-19

2008

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Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes

The journal of physical chemistry. B, 2000-08, Vol.104 (33), p.8008-8016

2000

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Deep neural network learning of complex binary sorption equilibria from molecular simulation data

Chemical science (Cambridge), 2019-04, Vol.10 (16), p.4377-4388

2019

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Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (32), p.13578-13585

2013

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Solubility in Supercritical Carbon Dioxide: Importance of the Poynting Correction and Entrainer Effects

The journal of physical chemistry. B, 2008-09, Vol.112 (36), p.11374-11380

2008

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Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Journal of chemical and engineering data, 2019-12, Vol.64 (12), p.5985-5998

2019

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Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7669-7678

2012

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Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

Angewandte Chemie (International ed.), 2016-05, Vol.55 (20), p.5938-5942

International ed. in English, 2016

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Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules

Wuli huaxue xuebao, 2018-01, Vol.34 (10), p.1106-1115

2018

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Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation : II. Effects on solute retention

Journal of chromatography, 2008-09, Vol.1204 (1), p.20-27

2008

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Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

The journal of physical chemistry. B, 2015-06, Vol.119 (23), p.7041-7052

2015

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Transferable potentials for phase equilibria. Improved united‐atom description of ethane and ethylene

AIChE journal, 2017-11, Vol.63 (11), p.5098-5110

2017

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Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation

Fluid phase equilibria, 2007-11, Vol.260 (2), p.218-231

2007

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Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.431-440

2017

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Development of a PointNet for Detecting Morphologies of Self-Assembled Block Oligomers in Atomistic Simulations

The journal of physical chemistry. B, 2021-05, Vol.125 (20), p.5275-5284

2021

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Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

Crystal growth & design, 2019-11, Vol.19 (11), p.6682-6697

2019

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Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

Effects of an Applied Electric Field on the Vapor−Liquid Equilibria of Water, Methanol, and Dimethyl Ether

Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory

Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

Molecular-Level Comparison of Alkylsilane and Polar-Embedded Reversed-Phase Liquid Chromatography Systems

Peer Review Appreciation at JCED

Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases

Liquid-liquid equilibria for soft-repulsive particles: improved equation of state and methodology for representing molecules of different sizes and chemistry in dissipative particle dynamics

Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation : I. Effects on chain conformation and interfacial properties

Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes

Deep neural network learning of complex binary sorption equilibria from molecular simulation data

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

Solubility in Supercritical Carbon Dioxide: Importance of the Poynting Correction and Entrainer Effects

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules

Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation : II. Effects on solute retention

Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

Transferable potentials for phase equilibria. Improved united‐atom description of ethane and ethylene

Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation

Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble

Development of a PointNet for Detecting Morphologies of Self-Assembled Block Oligomers in Atomistic Simulations

Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

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