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Kirkwood–Buff integrals: From fluctuations in finite volumes to the thermodynamic limit

The Journal of chemical physics, 2022-10, Vol.157 (13), p.130901-130901

2022

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Compressibility, thermal expansion coefficient and heat capacity of CH4 and CO2 hydrate mixtures using molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (4), p.2869-2883

2015

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Theoretical study on cation codoped SrTiO3 photocatalysts for water splitting

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (47), p.24342-24349

2018

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Toward a Possibility To Exchange CO2 and CH4 in sI Clathrate Hydrates

The journal of physical chemistry. B, 2012-03, Vol.116 (12), p.3745-3753

2012

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RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

The Journal of chemical physics, 2024-09, Vol.161 (11)

2024

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Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

Journal of chemical theory and computation, 2008-07, Vol.4 (7), p.1107-1118

2008

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A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite-water interface

Faraday discussions, 2021-06, Vol.229, p.89-17

2021

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Finite-size effects of Kirkwood-Buff integrals from molecular simulations

Molecular simulation, 2018-05, Vol.44 (7), p.599-612

2018

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Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites

ACS applied materials & interfaces, 2018-05, Vol.10 (19), p.16911-16917

2018

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Computation of partial molar properties using continuous fractional component Monte Carlo

Molecular physics, 2018-11, Vol.116 (21-22), p.3331-3344

2018

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United Atom Force Field for Alkanes in Nanoporous Materials

The journal of physical chemistry. B, 2004-08, Vol.108 (33), p.12301-12313

2004

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Interfacial Tensions, Solubilities, and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study

Journal of chemical and engineering data, 2024-02, Vol.69 (2), p.307-319

2024

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Force field parametrization through fitting on inflection points in isotherms

Physical review letters, 2004-08, Vol.93 (8), p.088302.1-088302.4, Article 088302

2004

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Thermophysical Properties and Phase Behavior of CO 2 with Impurities: Insight from Molecular Simulations

Journal of chemical and engineering data, 2024-08, Vol.69 (8), p.2735-2755

2024

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Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations

Journal of chemical and engineering data, 2024-08, Vol.69 (8), p.2735-2755

2024

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Thermodynamic assessment of amine based CO2 capture technologies in power plants based on European Benchmarking Task Force methodology

Fuel (Guildford), 2014-08, Vol.129, p.318-329

2014

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Recent advances in the continuous fractional component Monte Carlo methodology

Molecular simulation, 2021-07, Vol.47 (10-11), p.804-823

2021

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Improving the accuracy of computing chemical potentials in CFCMC simulations

Molecular physics, 2019-12, Vol.117 (23-24), p.3493-3508

2019

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Adsorption equilibrium of nitrogen dioxide in porous materials

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (6), p.4189-4199

2018

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Identifying Zeolite Topologies for Storage and Release of Hydrogen

Journal of physical chemistry. C, 2018-06, Vol.122 (23), p.12485-12493

2018

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Effect of truncating electrostatic interactions on predicting thermodynamic properties of water-methanol systems

Molecular simulation, 2019-03, Vol.45 (4-5), p.336-350

2019

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Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal−Organic Frameworks

Journal of physical chemistry. C, 2009-12, Vol.113 (49), p.20869-20874

2009

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Crystals for sustainability – structuring Al-based MOFs for the allocation of heat and cold

CrystEngComm, 2015-01, Vol.17 (2), p.281-285

2015

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Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory

The Journal of chemical physics, 2005-06, Vol.122 (22), p.224712-224712

2005

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Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures

Molecular simulation, 2018-03, Vol.44 (5), p.377-383

2018

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Kirkwood–Buff integrals: From fluctuations in finite volumes to the thermodynamic limit

Compressibility, thermal expansion coefficient and heat capacity of CH4 and CO2 hydrate mixtures using molecular dynamics simulations

Theoretical study on cation codoped SrTiO3 photocatalysts for water splitting

Toward a Possibility To Exchange CO2 and CH4 in sI Clathrate Hydrates

RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions

A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite-water interface

Finite-size effects of Kirkwood-Buff integrals from molecular simulations

Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites

Computation of partial molar properties using continuous fractional component Monte Carlo

United Atom Force Field for Alkanes in Nanoporous Materials

Interfacial Tensions, Solubilities, and Transport Properties of the H2/H2O/NaCl System: A Molecular Simulation Study

Force field parametrization through fitting on inflection points in isotherms

Thermophysical Properties and Phase Behavior of CO 2 with Impurities: Insight from Molecular Simulations

Thermophysical Properties and Phase Behavior of CO2 with Impurities: Insight from Molecular Simulations

Thermodynamic assessment of amine based CO2 capture technologies in power plants based on European Benchmarking Task Force methodology

Recent advances in the continuous fractional component Monte Carlo methodology

Improving the accuracy of computing chemical potentials in CFCMC simulations

Adsorption equilibrium of nitrogen dioxide in porous materials

Identifying Zeolite Topologies for Storage and Release of Hydrogen

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water-methanol systems

Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal−Organic Frameworks

Crystals for sustainability – structuring Al-based MOFs for the allocation of heat and cold

Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory

Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures

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