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Journal Articles

Molecular picture of electric double layers with weakly adsorbed water

Mei Jia, Junyi Wang, Qixiang Liu, Xiaohui Yang, Chao Zhang

J. Chem. Phys. 161, 104702 (2024)

https://doi.org/10.1063/5.0226111

Published: September 2024

View article titled, Molecular picture of electric double layers with weakly adsorbed water

Journal Articles

Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation

Carina S. T. Peraça, Albert F. B. Bittencourt, Raquel C. Bezerra, Juarez L. F. Da Silva

J. Chem. Phys. 160, 244108 (2024)

https://doi.org/10.1063/5.0198986

Published: June 2024

View article titled, Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation

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

Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parameters

Yeongsu Cho, Heather J. Kulik

J. Chem. Phys. 160, 154101 (2024)

https://doi.org/10.1063/5.0201934

Published: April 2024

View article titled, Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parameters

Includes: Supplementary data

Journal Articles

Reducing contact resistance of MoS₂-based field effect transistors through uniform interlayer insertion via atomic layer deposition

Whang Je Woo, Seunggi Seo, Hwi Yoon, Sanghun Lee, Donghyun Kim, Seonyeong Park, Youngjun Kim, Inkyu Sohn, JuSang Park, Seung-min Chung, Hyungjun Kim

J. Chem. Phys. 160, 104701 (2024)

https://doi.org/10.1063/5.0196668

Published: March 2024

View article titled, Reducing contact resistance of MoS2-based field effect transistors through uniform interlayer insertion via atomic layer deposition

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

Gaussian attractive potential for carboxylate/cobalt surface interactions

Xiaojing Wu, Stephan N. Steinmann, Carine Michel

J. Chem. Phys. 159, 164115 (2023)

https://doi.org/10.1063/5.0173351

Published: October 2023

View article titled, Gaussian attractive potential for carboxylate/cobalt surface interactions

Includes: Supplementary data

Journal Articles

Enantiosensitive growth dynamics of chiral molecules on ferromagnetic substrates and the origin of the CISS effect

M. J. Spilsbury, A. Feito, A. Delgado, M. J. Capitán, J. Álvarez, J. J. de Miguel

J. Chem. Phys. 159, 114706 (2023)

https://doi.org/10.1063/5.0160011

Published: September 2023

View article titled, Enantiosensitive growth dynamics of chiral molecules on ferromagnetic substrates and the origin of the CISS effect

Includes: Supplementary data

Journal Articles

Theoretical study of nonadiabatic hydrogen atom scattering dynamics on metal surfaces using the hierarchical equations of motion method

Xiaohan Dan, Qiang Shi

J. Chem. Phys. 159, 044101 (2023)

https://doi.org/10.1063/5.0155172

Published: July 2023

View article titled, Theoretical study of nonadiabatic hydrogen atom scattering dynamics on metal surfaces using the hierarchical equations of motion method

Journal Articles

Low-energy argon ion bombardment-induced decomposition of physisorbed hydrofluorocarbons on silicon nitride surfaces: A computational mechanistic study

Erik S. Cheng, Gyeong S. Hwang

J. Chem. Phys. 159, 014707 (2023)

https://doi.org/10.1063/5.0155929

Published: July 2023

View article titled, Low-energy argon ion bombardment-induced decomposition of physisorbed hydrofluorocarbons on silicon nitride surfaces: A computational mechanistic study

Includes: Supplementary data

Journal Articles

Molecular simulations of sliding on SDS surfactant films

Johannes L. Hörmann, Liu Chenxu (刘宸旭), Meng Yonggang (孟永钢), Lars Pastewka

J. Chem. Phys. 158, 244703 (2023)

https://doi.org/10.1063/5.0153397

Published: June 2023

View article titled, Molecular simulations of sliding on SDS surfactant films

Journal Articles

Thermal decomposition of trimethylindium and indium trisguanidinate precursors for InN growth: An ab initio and kinetic modeling study

Giane B. Damas, Karl Rönnby, Henrik Pedersen, Lars Ojamäe

J. Chem. Phys. 158, 174313 (2023)

https://doi.org/10.1063/5.0148070

Published: May 2023

View article titled, Thermal decomposition of trimethylindium and indium trisguanidinate precursors for InN growth: An ab initio and kinetic modeling study

Includes: Supplementary data

Journal Articles

Electrolyte effect for carbon dioxide reduction reaction on copper electrode interface: A DFT prediction

Xia-Guang Zhang, Yu Zhao, Si Chen, Shu-Ming Xing, Jin-Chao Dong, Jian-Feng Li

J. Chem. Phys. 158, 094704 (2023)

https://doi.org/10.1063/5.0139463

Published: March 2023

View article titled, Electrolyte effect for carbon dioxide reduction reaction on copper electrode interface: A DFT prediction

Includes: Supplementary data

Journal Articles

Development of accurate potentials for the physisorption of water on graphene

Jelle Vekeman, Inmaculada García Cuesta, Noelia Faginas-Lago, José Sánchez-Marín, Alfredo M. J. Sánchez de Merás

J. Chem. Phys. 158, 024104 (2023)

https://doi.org/10.1063/5.0131626

Published: January 2023

View article titled, Development of accurate potentials for the physisorption of water on graphene

Includes: Supplementary data

Journal Articles

Water activation and splitting by single anionic iridium atoms

Zhaoguo Zhu (朱兆国), Gaoxiang Liu, Sandra M. Ciborowski, Yulu Cao, Rachel M. Harris, Kit H. Bowen

J. Chem. Phys. 157, 234304 (2022)

https://doi.org/10.1063/5.0130277

Published: December 2022

View article titled, Water activation and splitting by single anionic iridium atoms

Includes: Supplementary data

Journal Articles

Adsorption of C2–C5 alcohols on ice: A grand canonical Monte Carlo simulation study

Julien Joliat, Sylvain Picaud, Antoine Patt, Pal Jedlovszky

J. Chem. Phys. 156, 224702 (2022)

https://doi.org/10.1063/5.0096013

Published: June 2022

View article titled, Adsorption of C2–C5 alcohols on ice: A grand canonical Monte Carlo simulation study

Journal Articles

Ab initio study of the adsorption properties of CO₂ reduction intermediates: The effect of Ni₅Ga₃ alloy and the Ni₅Ga₃/ZrO₂ interface

Rafael A. De Sousa, Vivianne K. Ocampo-Restrepo, Lucas G. Verga, Juarez L. F. Da Silva

J. Chem. Phys. 156, 214106 (2022)

https://doi.org/10.1063/5.0091145

Published: June 2022

View article titled, Ab initio study of the adsorption properties of CO2 reduction intermediates: The effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface

Includes: Supplementary data

Journal Articles

Desorption of physisorbed molecular oxygen from coronene films and graphite surfaces

Abdi Salam Mohamed Ibrahim, Sabine Morisset, Saoud Baouche, Francois Dulieu

J. Chem. Phys. 156, 194307 (2022)

https://doi.org/10.1063/5.0087870

Published: May 2022

View article titled, Desorption of physisorbed molecular oxygen from coronene films and graphite surfaces

Journal Articles

Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO₂ on 3d, 4d, and 5d transition-metal clusters

Matheus N. Collacique, Vivianne K. Ocampo-Restrepo, Juarez L. F. Da Silva

J. Chem. Phys. 156, 124106 (2022)

https://doi.org/10.1063/5.0085364

Published: March 2022

View article titled, Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters

Includes: Supplementary data

Journal Articles

Chemisorbed vs physisorbed surface charge and its impact on electrokinetic transport: Carbon vs boron nitride surface

Etienne Mangaud, Marie-Laure Bocquet, Lydéric Bocquet, Benjamin Rotenberg

J. Chem. Phys. 156, 044703 (2022)

https://doi.org/10.1063/5.0074808

Published: January 2022

View article titled, Chemisorbed vs physisorbed surface charge and its impact on electrokinetic transport: Carbon vs boron nitride surface

Includes: Supplementary data

NARROW

Topics

Molecular picture of electric double layers with weakly adsorbed water

Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation

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

Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parameters

Reducing contact resistance of MoS₂-based field effect transistors through uniform interlayer insertion via atomic layer deposition

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

Gaussian attractive potential for carboxylate/cobalt surface interactions

Enantiosensitive growth dynamics of chiral molecules on ferromagnetic substrates and the origin of the CISS effect

Theoretical study of nonadiabatic hydrogen atom scattering dynamics on metal surfaces using the hierarchical equations of motion method

Low-energy argon ion bombardment-induced decomposition of physisorbed hydrofluorocarbons on silicon nitride surfaces: A computational mechanistic study

Molecular simulations of sliding on SDS surfactant films

Thermal decomposition of trimethylindium and indium trisguanidinate precursors for InN growth: An ab initio and kinetic modeling study

Electrolyte effect for carbon dioxide reduction reaction on copper electrode interface: A DFT prediction

Development of accurate potentials for the physisorption of water on graphene

Water activation and splitting by single anionic iridium atoms

Adsorption of C2–C5 alcohols on ice: A grand canonical Monte Carlo simulation study

Ab initio study of the adsorption properties of CO₂ reduction intermediates: The effect of Ni₅Ga₃ alloy and the Ni₅Ga₃/ZrO₂ interface

Desorption of physisorbed molecular oxygen from coronene films and graphite surfaces

Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO₂ on 3d, 4d, and 5d transition-metal clusters

Chemisorbed vs physisorbed surface charge and its impact on electrokinetic transport: Carbon vs boron nitride surface

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