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Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations

The journal of physical chemistry. B, 2019-12, Vol.123 (51), p.11014-11025

2019

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System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074109-074109

2016

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Predictive model for the intra-diffusion coefficients of H2 and O2 in vapour H2O based on data from molecular dynamics simulations

Molecular physics, 2023-10, Vol.ahead-of-print (ahead-of-print)

2023

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Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3799-3806

2020

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Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

Molecular simulation, 2021-07, Vol.47 (10-11), p.831-845

2021

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Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2667-2677

2018

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Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

Molecular simulation, 2019-03, Vol.45 (4-5), p.425-453

2019

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A review on nature-inspired gating membranes: From concept to design and applications

The Journal of Chemical Physics, 2022-10, Vol.157 (14), p.144704-144704

2022

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Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures

The journal of physical chemistry. B, 2014-05, Vol.118 (20), p.5532-5541

2014

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Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models

Industrial & engineering chemistry research, 2018-10, Vol.57 (43), p.14784-14794

2018

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Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering

Polymers, 2023-07, Vol.15 (14), p.3024

2023

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The dilatable membrane of oleosomes (lipid droplets) allows their in vitro resizing and triggered release of lipids

Soft matter, 2023-08, Vol.19 (33), p.6355-6367

2023

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Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6690-6700

2018

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Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2

Molecular physics, 2015-09, Vol.113 (17-18), p.2805-2814

2015

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Artificial intelligence and thermodynamics help solving arson cases

Scientific reports, 2020-11, Vol.10 (1), p.20502-20502, Article 20502

2020

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Two-Phase Equilibrium Conditions in Nanopores

Nanomaterials (Basel, Switzerland), 2020-03, Vol.10 (4), p.608

2020

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On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

The Journal of chemical physics, 2020-01, Vol.152 (2), p.024501-024501

2020

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Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects

Nanomaterials (Basel, Switzerland), 2020-04, Vol.10 (4), p.771

2020

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Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

ACS applied materials & interfaces, 2021-09, Vol.13 (36), p.43233-43240

2021

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Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

Nanomaterials (Basel, Switzerland), 2020-02, Vol.10 (2), p.293

2020

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Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations

Journal of chemical and engineering data, 2021-08, Vol.66 (8), p.3226-3244

2021

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Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Fluid phase equilibria, 2019-10, Vol.497, p.10-18

2019

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Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water

The journal of physical chemistry. B, 2021-11, Vol.125 (44), p.12303-12314

2021

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Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

Fluid phase equilibria, 2021-01, Vol.528, p.112842-112842, Article 112842

2021

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Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

The Journal of chemical physics, 2024-08, Vol.161 (5)

2024

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Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Predictive model for the intra-diffusion coefficients of H2 and O2 in vapour H2O based on data from molecular dynamics simulations

Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

A review on nature-inspired gating membranes: From concept to design and applications

Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures

Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models

Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering

The dilatable membrane of oleosomes (lipid droplets) allows their in vitro resizing and triggered release of lipids

Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics

Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2

Artificial intelligence and thermodynamics help solving arson cases

Two-Phase Equilibrium Conditions in Nanopores

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water

Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

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