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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

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

Spin-dependent charge transmission through chiral 2T3N self-assembled monolayer on Au

Andrea Stefani, Massimo Innocenti, Walter Giurlani, Nicola Calisi, Maddalena Pedio, Roberto Felici, Laura Favaretto, Manuela Melucci, Chiara Zanardi, Andrew C. Jones, Suryakant Mishra, Nicola Zema, Claudio Fontanesi

J. Chem. Phys. 159, 104701 (2023)

https://doi.org/10.1063/5.0151350

Published: September 2023

View article titled, Spin-dependent charge transmission through chiral 2T3N self-assembled monolayer on Au

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

Journal Articles

Quantum dynamics reveal different ligand effects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface

Tianhui Liu, Huixia Shi, Bina Fu, Dong H. Zhang

J. Chem. Phys. 157, 244702 (2022)

https://doi.org/10.1063/5.0131503

Published: December 2022

View article titled, Quantum dynamics reveal different ligand effects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface

Journal Articles

Roles of excess minority carrier recombination and chemisorbed O₂ species at SiO₂/Si interfaces in Si dry oxidation: Comparison between p-Si(001) and n-Si(001) surfaces

Yasutaka Tsuda, Akitaka Yoshigoe, Shuichi Ogawa, Tetsuya Sakamoto, Yoshiki Yamamoto, Yukio Yamamoto, Yuji Takakuwa

J. Chem. Phys. 157, 234705 (2022)

https://doi.org/10.1063/5.0109558

Published: December 2022

View article titled, Roles of excess minority carrier recombination and chemisorbed O2 species at SiO2/Si interfaces in Si dry oxidation: Comparison between p-Si(001) and n-Si(001) surfaces

Includes: Supplementary data

Journal Articles

Effect of surface temperature on quantum dynamics of D₂ on Cu(111) using a chemically accurate potential energy surface

Joy Dutta, Koushik Naskar, Satrajit Adhikari, Jörg Meyer, Mark F. Somers

J. Chem. Phys. 157, 194112 (2022)

https://doi.org/10.1063/5.0109549

Published: November 2022

View article titled, Effect of surface temperature on quantum dynamics of D2 on Cu(111) using a chemically accurate potential energy surface

Includes: Supplementary data

Journal Articles

Beyond single-crystal surfaces: The GAL21 water/metal force field

Paul Clabaut, Matthieu Beisert, Carine Michel, Stephan N. Steinmann

J. Chem. Phys. 157, 194705 (2022)

https://doi.org/10.1063/5.0130368

Published: November 2022

View article titled, Beyond single-crystal surfaces: The GAL21 water/metal force field

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

B. Smits, M. F. Somers

J. Chem. Phys. 157, 134704 (2022)

https://doi.org/10.1063/5.0112036

Published: October 2022

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

Includes: Supplementary data

Journal Articles

Spin and alignment effects in O₂ chemisorption on Fe(110), Ni(111), and Co(0001) films grown on W(110)

Mitsunori Kurahashi

J. Chem. Phys. 157, 124703 (2022)

https://doi.org/10.1063/5.0111934

Published: September 2022

View article titled, Spin and alignment effects in O2 chemisorption on Fe(110), Ni(111), and Co(0001) films grown on W(110)

Journal Articles

Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics

Ao Chen, Jia-Bo Le, Yongbo Kuang, Jun Cheng

J. Chem. Phys. 157, 094702 (2022)

https://doi.org/10.1063/5.0100678

Published: September 2022

View article titled, Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics

Includes: Supplementary data

Journal Articles

Limits to scaling relations between adsorption energies?

Sudarshan Vijay, Georg Kastlunger, Karen Chan, Jens K. Nørskov

J. Chem. Phys. 156, 231102 (2022)

https://doi.org/10.1063/5.0096625

Published: June 2022

View article titled, Limits to scaling relations between adsorption energies?

Includes: Supplementary data

Journal Articles

Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H₂ from Cu(111)

B. Smits, L. G. B. Litjens, M. F. Somers

J. Chem. Phys. 156, 214706 (2022)

https://doi.org/10.1063/5.0094985

Published: June 2022

View article titled, Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H2 from Cu(111)

Includes: Supplementary data

NARROW

Topics

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

Spin-dependent charge transmission through chiral 2T3N self-assembled monolayer on Au

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

Quantum dynamics reveal different ligand effects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface

Roles of excess minority carrier recombination and chemisorbed O₂ species at SiO₂/Si interfaces in Si dry oxidation: Comparison between p-Si(001) and n-Si(001) surfaces

Effect of surface temperature on quantum dynamics of D₂ on Cu(111) using a chemically accurate potential energy surface

Beyond single-crystal surfaces: The GAL21 water/metal force field

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

Spin and alignment effects in O₂ chemisorption on Fe(110), Ni(111), and Co(0001) films grown on W(110)

Modeling stepped Pt/water interfaces at potential of zero charge with ab initio molecular dynamics

Limits to scaling relations between adsorption energies?

Accurate description of the quantum dynamical surface temperature effects on the dissociative chemisorption of H₂ from Cu(111)

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