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Journal Articles

On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H₂ from Cu(111) at 925 K

Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Bauke Smits, Jörg Meyer, Mark F. Somers

J. Chem. Phys. 161, 014306 (2024)

https://doi.org/10.1063/5.0217639

Published: July 2024

View article titled, On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K

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

p-block germanenes as a promising electrocatalysts for the oxygen reduction reaction

Pengju Wang, Weizhi Xia, Nanshu Liu, Wei Pei, Si Zhou, Yusong Tu, Jijun Zhao

J. Chem. Phys. 160, 234705 (2024)

https://doi.org/10.1063/5.0211907

Published: June 2024

View article titled, p-block germanenes as a promising electrocatalysts for the oxygen reduction reaction

Journal Articles

Bond-selective effect for the dissociative chemisorption of HOD on the Ni(100) surface revealed at the full-dimensional quantum dynamical level

Tianhui Liu, Bina Fu, Dong H. Zhang

J. Chem. Phys. 160, 174303 (2024)

https://doi.org/10.1063/5.0201925

Published: May 2024

View article titled, Bond-selective effect for the dissociative chemisorption of HOD on the Ni(100) surface revealed at the full-dimensional quantum dynamical level

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

Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface

Mark E. Bernard, Ian Harrison

J. Chem. Phys. 160, 084702 (2024)

https://doi.org/10.1063/5.0193675

Published: February 2024

View article titled, Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface

Includes: Supplementary data

Journal Articles

Open-boundary cluster model with a parameter-free complex absorbing potential

Kosuke Imamura, Tomokazu Yasuike, Hirofumi Sato

J. Chem. Phys. 160, 034103 (2024)

https://doi.org/10.1063/5.0184571

Published: January 2024

View article titled, Open-boundary cluster model with a parameter-free complex absorbing potential

Journal Articles

The curious case of CO₂ dissociation on Cu(110)

Saurabh Kumar Singh, Pranav R. Shirhatti

J. Chem. Phys. 160, 024702 (2024)

https://doi.org/10.1063/5.0176642

Published: January 2024

View article titled, The curious case of CO2 dissociation on Cu(110)

Includes: Supplementary data

Journal Articles

Six-dimensional quantum dynamics study for the dissociative chemisorption of H₂ on pure and alloyed AgAu surfaces

Tianhui Liu, Tianze Peng, Bina Fu, Dong H. Zhang

J. Chem. Phys. 160, 014703 (2024)

https://doi.org/10.1063/5.0187233

Published: January 2024

View article titled, Six-dimensional quantum dynamics study for the dissociative chemisorption of H2 on pure and alloyed AgAu surfaces

Journal Articles

Assessing the dynamics of CO adsorption on Cu(110) using the vdW-DF2 functional and artificial neural networks

Federico J. Gonzalez, Giulia N. Seminara, Miranda I. López, Juan M. Lombardi, Maximiliano Ramos, Carmen A. Tachino, Alejandra E. Martínez, H. Fabio Busnengo

J. Chem. Phys. 159, 224709 (2023)

https://doi.org/10.1063/5.0180653

Published: December 2023

View article titled, Assessing the dynamics of CO adsorption on Cu(110) using the vdW-DF2 functional and artificial neural networks

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

Spin-dependent electrochemistry and electrochemical enantioselective recognition with chiral methylated bis(ethylenedithio)-tetrathiafulvalenes

Andrea Stefani, Alexandra Bogdan, Flavia Pop, Francesco Tassinari, Luca Pasquali, Claudio Fontanesi, Narcis Avarvari

J. Chem. Phys. 159, 204706 (2023)

https://doi.org/10.1063/5.0171831

Published: November 2023

View article titled, Spin-dependent electrochemistry and electrochemical enantioselective recognition with chiral methylated bis(ethylenedithio)-tetrathiafulvalenes

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

Carbonized titanium dioxide with good adsorption properties for cationic dyes via simple heat treatment

Maoliang Huang, Hongwei Wang, Yue Xiao, Kang Li

J. Chem. Phys. 158, 224702 (2023)

https://doi.org/10.1063/5.0146751

Published: June 2023

View article titled, Carbonized titanium dioxide with good adsorption properties for cationic dyes via simple heat treatment

Includes: Supplementary data

Journal Articles

Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study

Tianhui Liu, Bina Fu, Dong H. Zhang

J. Chem. Phys. 158, 214305 (2023)

https://doi.org/10.1063/5.0153538

Published: June 2023

View article titled, Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study

Includes: Supplementary data

Journal Articles

Growth and passivation of individual carbon nanoparticles by C₂H₂ addition at high temperatures: Dependence of growth rate and evolution on material and size

Chris Y. Lau, Daniel J. Rodriguez, Abigail M. Friese, Scott L. Anderson

J. Chem. Phys. 158, 194706 (2023)

https://doi.org/10.1063/5.0143948

Published: May 2023

View article titled, Growth and passivation of individual carbon nanoparticles by C2H2 addition at high temperatures: Dependence of growth rate and evolution on material and size

Includes: Supplementary data

Journal Articles

Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes

Ravishankar Sundararaman, Kathleen Schwarz

J. Chem. Phys. 158, 121102 (2023)

https://doi.org/10.1063/5.0143307

Published: March 2023

View article titled, Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes

Includes: Supplementary data

Journal Articles

Electron scattering with ethane adsorbed on rare gas multilayers: Hole transfer, coulomb decay, and ion dissociation

Sramana Kundu, Hang Hu, Xiaosong Li, Micah Schaible, Thomas M. Orlando

J. Chem. Phys. 158, 124309 (2023)

https://doi.org/10.1063/5.0099594

Published: March 2023

View article titled, Electron scattering with ethane adsorbed on rare gas multilayers: Hole transfer, coulomb decay, and ion dissociation

Includes: Supplementary data

Journal Articles

Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes

Xiang-Ying Li, Xiang-Feng Jin, Xiao-Hui Yang, Xue Wang, Jia-Bo Le, Jun Cheng

J. Chem. Phys. 158, 084701 (2023)

https://doi.org/10.1063/5.0139534

Published: February 2023

View article titled, Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes

Includes: Supplementary data

Journal Articles

The quantum dynamics of H₂ on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2

B. Smits, M. F. Somers

J. Chem. Phys. 158, 014704 (2023)

https://doi.org/10.1063/5.0134817

Published: January 2023

View article titled, The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2

Includes: Supplementary data

NARROW

Topics

On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H₂ from Cu(111) at 925 K

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

p-block germanenes as a promising electrocatalysts for the oxygen reduction reaction

Bond-selective effect for the dissociative chemisorption of HOD on the Ni(100) surface revealed at the full-dimensional quantum dynamical level

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

Microcanonical treatment of HCl dissociative chemisorption on Au(111): Reactive dampening through inefficient translational energy coupling and an active surface

Open-boundary cluster model with a parameter-free complex absorbing potential

The curious case of CO₂ dissociation on Cu(110)

Six-dimensional quantum dynamics study for the dissociative chemisorption of H₂ on pure and alloyed AgAu surfaces

Assessing the dynamics of CO adsorption on Cu(110) using the vdW-DF2 functional and artificial neural networks

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

Spin-dependent electrochemistry and electrochemical enantioselective recognition with chiral methylated bis(ethylenedithio)-tetrathiafulvalenes

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

Carbonized titanium dioxide with good adsorption properties for cationic dyes via simple heat treatment

Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study

Growth and passivation of individual carbon nanoparticles by C₂H₂ addition at high temperatures: Dependence of growth rate and evolution on material and size

Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes

Electron scattering with ethane adsorbed on rare gas multilayers: Hole transfer, coulomb decay, and ion dissociation

Molecular understanding of the Helmholtz capacitance difference between Cu(100) and graphene electrodes

The quantum dynamics of H₂ on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments 2

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