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Journal Articles

A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy

Heqing Tian, Wenguang Zhang, Chaxiu Guo

J. Chem. Phys. 161, 144501 (2024)

https://doi.org/10.1063/5.0219401

Published: October 2024

View article titled, A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy

Journal Articles

Core–shell cobalt-iron@N-doped carbon: A high-performance cathode material for lithium–sulfur batteries

Xiuling Zhang, Jiaying Zhang, Yun Feng, Linkun Shen, Xiangyu Cao, Lu Liu, Juanzhi Yan

J. Chem. Phys. 161, 134701 (2024)

https://doi.org/10.1063/5.0231617

Published: October 2024

View article titled, Core–shell cobalt-iron@N-doped carbon: A high-performance cathode material for lithium–sulfur batteries

Journal Articles

Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field

Yuchi Chen, Qiangqiang Huang, Te-Huan Liu, Ronggui Yang, Xin Qian

J. Chem. Phys. 161, 124111 (2024)

https://doi.org/10.1063/5.0225520

Published: September 2024

View article titled, Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field

Includes: Supplementary data

Journal Articles

A model for zwitterionic polymers and their capacitance applications

Dorian Bruch, Zhen-Gang Wang

J. Chem. Phys. 161, 104901 (2024)

https://doi.org/10.1063/5.0226496

Published: September 2024

View article titled, A model for zwitterionic polymers and their capacitance applications

Journal Articles

Electrolytes in conducting nanopores: Revisiting constant charge and constant potential simulations

Alexander Reinauer, Svyatoslav Kondrat, Christian Holm

J. Chem. Phys. 161, 104101 (2024)

https://doi.org/10.1063/5.0226959

Published: September 2024

View article titled, Electrolytes in conducting nanopores: Revisiting constant charge and constant potential simulations

Journal Articles

The wetting of H₂O by CO₂

Samuel G. H. Brookes, Venkat Kapil, Christoph Schran, Angelos Michaelides

J. Chem. Phys. 161, 084711 (2024)

https://doi.org/10.1063/5.0224230

Published: August 2024

View article titled, The wetting of H2O by CO2

Journal Articles

Amorphous/polycrystalline NiMn selenide for high-performance supercapacitors

Lun-Qiang Tang, Kai Zhang, Hong-Yan Zeng, Wei Yan, Hong-Li Yue, Ming-Xin Wang

J. Chem. Phys. 161, 084704 (2024)

https://doi.org/10.1063/5.0222583

Published: August 2024

View article titled, Amorphous/polycrystalline NiMn selenide for high-performance supercapacitors

Journal Articles

Investigation into the impact of charging rates on the stress development within silicon composite electrodes

Dawei Li, Hainan Jiang, Xiaolin Li, Jiahui Liu, Yaolong He, Yuejiu Zheng, Junqian Zhang

J. Chem. Phys. 161, 034704 (2024)

https://doi.org/10.1063/5.0218688

Published: July 2024

View article titled, Investigation into the impact of charging rates on the stress development within silicon composite electrodes

Journal Articles

Effects of temperature and CO₂ concentration on the early stage nucleation of calcium carbonate by reactive molecular dynamics simulations

Ling Qin, Junyi Yang, Jiuwen Bao, Gaurav Sant, Sheng Wang, Peng Zhang, Xiaojian Gao, Hui Wang, Qi Yu, Ditao Niu, Mathieu Bauchy

J. Chem. Phys. 160, 234501 (2024)

https://doi.org/10.1063/5.0213151

Published: June 2024

View article titled, Effects of temperature and CO2 concentration on the early stage nucleation of calcium carbonate by reactive molecular dynamics simulations

Journal Articles

A networked iron and nitrogen-doped ZIF-8/MWCNTs heterostructure for oxygen reduction reaction

Qingxia Li, Dongmei Song, Xinxing Zhan, Xin Tong, Changgang Hu, Juan Tian

J. Chem. Phys. 160, 204704 (2024)

https://doi.org/10.1063/5.0201482

Published: May 2024

View article titled, A networked iron and nitrogen-doped ZIF-8/MWCNTs heterostructure for oxygen reduction reaction

Journal Articles

Molecular heat transport across a time-periodic temperature gradient

Renai Chen, Tammie Gibson, Galen T. Craven

J. Chem. Phys. 160, 194305 (2024)

https://doi.org/10.1063/5.0204819

Published: May 2024

View article titled, Molecular heat transport across a time-periodic temperature gradient

Journal Articles

Tuning structural and electronic properties of metal-organic framework 5 by metal substitution and linker functionalization

Joshua Edzards, Holger-Dietrich Saßnick, Julia Santana Andreo, Caterina Cocchi

J. Chem. Phys. 160, 184706 (2024)

https://doi.org/10.1063/5.0203605

Published: May 2024

View article titled, Tuning structural and electronic properties of metal-organic framework 5 by metal substitution and linker functionalization

Includes: Supplementary data

Journal Articles

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Jonathan R. Owens, Bojun Feng, Jie Liu, David Moore

J. Chem. Phys. 160, 164711 (2024)

https://doi.org/10.1063/5.0202963

Published: April 2024

View article titled, Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Includes: Supplementary data

Journal Articles

Cation doping and oxygen vacancies in the orthorhombic FeNbO₄ material for solid oxide fuel cell applications: A density functional theory study

Xingyu Wang (王兴宇), David Santos-Carballal, Nora H. de Leeuw

J. Chem. Phys. 160, 154713 (2024)

https://doi.org/10.1063/5.0192749

Published: April 2024

View article titled, Cation doping and oxygen vacancies in the orthorhombic FeNbO4 material for solid oxide fuel cell applications: A density functional theory study

Includes: Supplementary data

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

Multiscale modeling of CO₂ capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods

Mehrangiz Torkzadeh, Majid Moosavi

J. Chem. Phys. 160, 154502 (2024)

https://doi.org/10.1063/5.0195668

Published: April 2024

View article titled, Multiscale modeling of CO2 capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods

Includes: Supplementary data

Journal Articles

Interfacial properties of the brine + carbon dioxide + oil + silica system

Yafan Yang, Arun Kumar Narayanan Nair, Denvid Lau, Shuyu Sun

J. Chem. Phys. 160, 114702 (2024)

https://doi.org/10.1063/5.0197087

Published: March 2024

View article titled, Interfacial properties of the brine + carbon dioxide + oil + silica system

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

NARROW

Topics

A theoretical study of thermal properties and structural evolution in binary carbonates phase change material: Machine learning-enhanced sampling strategy

Core–shell cobalt-iron@N-doped carbon: A high-performance cathode material for lithium–sulfur batteries

Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field

A model for zwitterionic polymers and their capacitance applications

Electrolytes in conducting nanopores: Revisiting constant charge and constant potential simulations

The wetting of H₂O by CO₂

Amorphous/polycrystalline NiMn selenide for high-performance supercapacitors

Investigation into the impact of charging rates on the stress development within silicon composite electrodes

Effects of temperature and CO₂ concentration on the early stage nucleation of calcium carbonate by reactive molecular dynamics simulations

A networked iron and nitrogen-doped ZIF-8/MWCNTs heterostructure for oxygen reduction reaction

Molecular heat transport across a time-periodic temperature gradient

Tuning structural and electronic properties of metal-organic framework 5 by metal substitution and linker functionalization

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Cation doping and oxygen vacancies in the orthorhombic FeNbO₄ material for solid oxide fuel cell applications: A density functional theory study

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?

Multiscale modeling of CO₂ capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods

Interfacial properties of the brine + carbon dioxide + oil + silica system

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

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