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Journal Articles

Insights into hydrogen and methane storage capacities: Grand canonical Monte Carlo simulations of SIGSUA

A. Granja-DelRío, I. Cabria

J. Chem. Phys. 160, 154712 (2024)

https://doi.org/10.1063/5.0193291

Published: April 2024

View article titled, Insights into hydrogen and methane storage capacities: Grand canonical Monte Carlo simulations of SIGSUA

Journal Articles

Microscopic dynamics of gas molecules confined in porous channel-like ice structure

L. del Rosso, D. Colognesi, A. Donati, S. Rudić, M. Celli

J. Chem. Phys. 160, 154707 (2024)

https://doi.org/10.1063/5.0201961

Published: April 2024

View article titled, Microscopic dynamics of gas molecules confined in porous channel-like ice structure

Journal Articles

Thermodynamics of reversible hydrogen storage: Does alkoxy-substitution of naphthalene yield functional advantages for LOHC systems?

Sergey P. Verevkin, Artemiy A. Samarov, Sergey V. Vostrikov

J. Chem. Phys. 160, 154709 (2024)

https://doi.org/10.1063/5.0200047

Published: April 2024

View article titled, Thermodynamics of reversible hydrogen storage: Does alkoxy-substitution of naphthalene yield functional advantages for LOHC systems?

Includes: Supplementary data

Journal Articles

Modification of the van der Waals and Platteeuw model for gas hydrates considering multiple cage occupancy

Felix Fiedler, Václav Vinš, Andreas Jäger, Roland Span

J. Chem. Phys. 160, 094502 (2024)

https://doi.org/10.1063/5.0189555

Published: March 2024

View article titled, Modification of the van der Waals and Platteeuw model for gas hydrates considering multiple cage occupancy

Includes: Supplementary data

Journal Articles

Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles

Zhiru Huang, Zhifan Wang, Xiaojun Zhou, Fan Wang

J. Chem. Phys. 159, 224302 (2023)

https://doi.org/10.1063/5.0176335

Published: December 2023

View article titled, Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles

Includes: Supplementary data

Journal Articles

Unraveling H₂ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfè

J. Chem. Phys. 159, 204708 (2023)

https://doi.org/10.1063/5.0174232

Published: November 2023

View article titled, Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

Includes: Supplementary data

Journal Articles

The relationship between activated H₂ bond length and adsorption distance on MXenes identified with graph neural network and resonating valence bond theory

Jiewei Cheng, Tingwei Li, Yongyi Wang, Ahmed H. Ati, Qiang Sun

J. Chem. Phys. 159, 191101 (2023)

https://doi.org/10.1063/5.0169430

Published: November 2023

View article titled, The relationship between activated H2 bond length and adsorption distance on MXenes identified with graph neural network and resonating valence bond theory

Includes: Supplementary data

Journal Articles

Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach

Vasileios K. Michalis, Ioannis G. Economou, Athanasios K. Stubos, Ioannis N. Tsimpanogiannis

J. Chem. Phys. 157, 154501 (2022)

https://doi.org/10.1063/5.0108738

Published: October 2022

View article titled, Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach

Includes: Supplementary data

Journal Articles

Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMg_n (n=2–12) clusters

Ben-Chao Zhu, Lei Bao, Ping-Ji Deng, Lu Zeng, Wen-Bin Kang, Jia Guo

J. Chem. Phys. 157, 114303 (2022)

https://doi.org/10.1063/5.0093048

Published: September 2022

View article titled, Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMgn (n=2–12) clusters

Includes: Supplementary data

Journal Articles

Mechanism for H₂ diffusion in sII hydrates by molecular dynamics simulations

Tomohiro Hasegawa, Paul E. Brumby, Kenji Yasuoka, Amadeu K. Sum

J. Chem. Phys. 153, 054706 (2020)

https://doi.org/10.1063/5.0017505

Published: August 2020

View article titled, Mechanism for H2 diffusion in sII hydrates by molecular dynamics simulations

Includes: Supplementary data

Journal Articles

Adsorption and reaction of methanol on Fe₃O₄(001)

Matthew D. Marcinkowski, Kræn C. Adamsen, Nassar Doudin, Marcus A. Sharp, R. Scott Smith, Yang Wang, Stefan Wendt, Jeppe V. Lauritsen, Gareth S. Parkinson, Bruce D. Kay, Zdenek Dohnálek

J. Chem. Phys. 152, 064703 (2020)

https://doi.org/10.1063/1.5139418

Published: February 2020

View article titled, Adsorption and reaction of methanol on Fe3O4(001)

Includes: Supplementary data

Journal Articles

Low-temperature hydrogen-graphite system revisited: Experimental study and Monte Carlo simulation

Eugene Ustinov, Hideki Tanaka, Minoru Miyahara

J. Chem. Phys. 151, 024704 (2019)

https://doi.org/10.1063/1.5109625

Published: July 2019

View article titled, Low-temperature hydrogen-graphite system revisited: Experimental study and Monte Carlo simulation

Journal Articles

Investigating the influence of intramolecular bond lengths on the intermolecular interaction of H₂–AgCl complex: Binding energy, intermolecular vibrations, and isotope effects

Rui Zheng, Limin Zheng, Minghui Yang

J. Chem. Phys. 150, 164301 (2019)

https://doi.org/10.1063/1.5085751

Published: April 2019

View article titled, Investigating the influence of intramolecular bond lengths on the intermolecular interaction of H2–AgCl complex: Binding energy, intermolecular vibrations, and isotope effects

Includes: Supplementary data

Journal Articles

Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

Ivano E. Castelli, Stefan G. Soriga, Isabela C. Man

J. Chem. Phys. 149, 034704 (2018)

https://doi.org/10.1063/1.5029329

Published: July 2018

View article titled, Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

Includes: Supplementary data

Journal Articles

Magnetoelectric ϵ-Fe₂O₃: DFT study of a potential candidate for electrode material in photoelectrochemical cells

Imran Ahamed, Kanchan Ulman, Nicola Seriani, Ralph Gebauer, Arti Kashyap

J. Chem. Phys. 148, 214707 (2018)

https://doi.org/10.1063/1.5025779

Published: June 2018

View article titled, Magnetoelectric ϵ-Fe2O3: DFT study of a potential candidate for electrode material in photoelectrochemical cells

Includes: Supplementary data

Journal Articles

High pressure synthesis and stability of cobalt hydrides

Mengnan Wang, Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Philip Dalladay-Simpson, Ross T. Howie

J. Chem. Phys. 148, 144310 (2018)

https://doi.org/10.1063/1.5026535

Published: April 2018

View article titled, High pressure synthesis and stability of cobalt hydrides

Journal Articles

High-pressure phase transition of alkali metal–transition metal deuteride Li₂PdD₂

Yansun Yao, Elissaios Stavrou, Alexander F. Goncharov, Arnab Majumdar, Hui Wang, Vitali B. Prakapenka, Albert Epshteyn, Andrew P. Purdy

J. Chem. Phys. 146, 234506 (2017)

https://doi.org/10.1063/1.4986245

Published: June 2017

View article titled, High-pressure phase transition of alkali metal–transition metal deuteride Li2PdD2

Journal Articles

Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H₂ on benzene and graphene

I. Cabria, M. J. López, J. A. Alonso

J. Chem. Phys. 146, 214104 (2017)

https://doi.org/10.1063/1.4984106

Published: June 2017

View article titled, Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene

Journal Articles

Enhanced hydrogen adsorption on Li-coated B₁₂C₆N₆

Xueling Jin, Pengtang Qi, Huihui Yang, Yan Zhang, Jinyun Li, Hongshan Chen

J. Chem. Phys. 145, 164301 (2016)

https://doi.org/10.1063/1.4964394

Published: October 2016

View article titled, Enhanced hydrogen adsorption on Li-coated B12C6N6

Journal Articles

Dynamics and fragmentation of van der Waals and hydrogen bonded cluster cations: (NH₃)_n and (NH₃BH₃)_n ionized at 10.51 eV

Bing Yuan, Joong-Won Shin, Elliot R. Bernstein

J. Chem. Phys. 144, 144315 (2016)

https://doi.org/10.1063/1.4945624

Published: April 2016

View article titled, Dynamics and fragmentation of van der Waals and hydrogen bonded cluster cations: (NH3)n and (NH3BH3)n ionized at 10.51 eV

Includes: Supplementary data

NARROW

Topics

Insights into hydrogen and methane storage capacities: Grand canonical Monte Carlo simulations of SIGSUA

Microscopic dynamics of gas molecules confined in porous channel-like ice structure

Thermodynamics of reversible hydrogen storage: Does alkoxy-substitution of naphthalene yield functional advantages for LOHC systems?

Modification of the van der Waals and Platteeuw model for gas hydrates considering multiple cage occupancy

Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticles

Unraveling H₂ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

The relationship between activated H₂ bond length and adsorption distance on MXenes identified with graph neural network and resonating valence bond theory

Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach

Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMg_n (n=2–12) clusters

Mechanism for H₂ diffusion in sII hydrates by molecular dynamics simulations

Adsorption and reaction of methanol on Fe₃O₄(001)

Low-temperature hydrogen-graphite system revisited: Experimental study and Monte Carlo simulation

Investigating the influence of intramolecular bond lengths on the intermolecular interaction of H₂–AgCl complex: Binding energy, intermolecular vibrations, and isotope effects

Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

Magnetoelectric ϵ-Fe₂O₃: DFT study of a potential candidate for electrode material in photoelectrochemical cells

High pressure synthesis and stability of cobalt hydrides

High-pressure phase transition of alkali metal–transition metal deuteride Li₂PdD₂

Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H₂ on benzene and graphene

Enhanced hydrogen adsorption on Li-coated B₁₂C₆N₆

Dynamics and fragmentation of van der Waals and hydrogen bonded cluster cations: (NH₃)_n and (NH₃BH₃)_n ionized at 10.51 eV

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