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Journal Articles

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

Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfè
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204708 (2023)
https://doi.org/10.1063/5.0174232
Published: November 2023
View article titled, Unraveling H<sub>2</sub> chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo
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Includes: Supplementary data
Journal Articles

Gaussian attractive potential for carboxylate/cobalt surface interactions

Xiaojing Wu, Stephan N. Steinmann, Carine Michel
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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 <em>ab initio</em> and kinetic modeling study
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214106 (2022)
https://doi.org/10.1063/5.0091145
Published: June 2022
View article titled, <em>Ab initio</em> study of the adsorption properties of CO<sub>2</sub> reduction intermediates: The effect of Ni<sub>5</sub>Ga<sub>3</sub> alloy and the Ni<sub>5</sub>Ga<sub>3</sub>/ZrO<sub>2</sub> interface
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 124106 (2022)
https://doi.org/10.1063/5.0085364
Published: March 2022
View article titled, <em>Ab initio</em> investigation of the role of the <em>d</em>-states on the adsorption and activation properties of CO<sub>2</sub> on 3<em>d</em>, 4<em>d</em>, and 5<em>d</em> transition-metal clusters
Open the PDF for <em>Ab initio</em> investigation of the role of the <em>d</em>-states on the adsorption and activation properties of CO<sub>2</sub> on 3<em>d</em>, 4<em>d</em>, and 5<em>d</em> transition-metal clusters in another window
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
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

Cryo infrared spectroscopy of N2 adsorption onto bimetallic rhodium–iron clusters in isolation

Matthias P. Klein, Amelie A. Ehrhard, Maximilian E. Huber, Annika Straßner, Daniela V. Fries, Sebastian Dillinger, Jennifer Mohrbach, Gereon Niedner-Schatteburg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 014302 (2022)
https://doi.org/10.1063/5.0075289
Published: January 2022
View article titled, Cryo infrared spectroscopy of N<sub>2</sub> adsorption onto bimetallic rhodium–iron clusters in isolation
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Includes: Supplementary data
Journal Articles

Toward comprehensive exploration of the physisorption space in porous pseudomaterials using an iterative mutation search algorithm

Paul Boone, Christopher E. Wilmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 234114 (2021)
https://doi.org/10.1063/5.0064378
Published: December 2021
View article titled, Toward comprehensive exploration of the physisorption space in porous pseudomaterials using an iterative mutation search algorithm
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Journal Articles

Reinvestigating oxygen adsorption on Ag(111) by using strongly constrained and appropriately normed semi-local density functional with the revised Vydrov van Voorhis van der Waals force correction

Jack J. Hinsch, Junxian Liu, Yun Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 234704 (2021)
https://doi.org/10.1063/5.0073407
Published: December 2021
View article titled, Reinvestigating oxygen adsorption on Ag(111) by using strongly constrained and appropriately normed semi-local density functional with the revised Vydrov van Voorhis van der Waals force correction
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Journal Articles

The trapping of methane on Ir(111): A first-principles quantum study

Bret Jackson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 044705 (2021)
https://doi.org/10.1063/5.0058672
Published: July 2021
View article titled, The trapping of methane on Ir(111): A first-principles quantum study
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Includes: Supplementary data
Journal Articles

LayerPCM: An implicit scheme for dielectric screening from layered substrates

Jannis Krumland, Gabriel Gil, Stefano Corni, Caterina Cocchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 224114 (2021)
https://doi.org/10.1063/5.0050158
Published: June 2021
View article titled, LayerPCM: An implicit scheme for dielectric screening from layered substrates
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