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Journal Articles

Flexible framework of computing binding free energy using the energy representation theory of solution

Kazuya Okita, Yusei Maruyama, Kento Kasahara, Nobuyuki Matubayasi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034103 (2025)
https://doi.org/10.1063/5.0242641
Published: January 2025
View article titled, Flexible framework of computing binding free energy using the energy representation theory of solution
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Journal Articles

Monte Carlo simulation of an ammonia adsorption refrigeration system based on calcium chloride impregnated nanoporous carbon

Nasser D. Afify, Martin B. Sweatman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134708 (2024)
https://doi.org/10.1063/5.0227030
Published: October 2024
View article titled, Monte Carlo simulation of an ammonia adsorption refrigeration system based on calcium chloride impregnated nanoporous carbon
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Journal Articles

Density functional theory (DFT) study of water autoionization in solvated clusters

Kurt W. Kolasinski, Alexa M. Salkowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114301 (2024)
https://doi.org/10.1063/5.0221225
Published: September 2024
View article titled, Density functional theory (DFT) study of water autoionization in solvated clusters
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Journal Articles

Dynamics of a strongly coupled quantum heat engine—Computing bath observables from the hierarchy of pure states

Valentin Boettcher, Richard Hartmann, Konstantin Beyer, Walter T. Strunz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094108 (2024)
https://doi.org/10.1063/5.0192075
Published: March 2024
View article titled, Dynamics of a strongly coupled quantum heat engine—Computing bath observables from the hierarchy of pure states
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Journal Articles

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

Federico Zahariev, Tamalika Ash, Erandika Karunaratne, Erin Stender, Mark S. Gordon, Theresa L. Windus, Marilú Pérez García
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 042502 (2024)
https://doi.org/10.1063/5.0176000
Published: January 2024
View article titled, Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity
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Includes: Supplementary data
Journal Articles

Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence

Editor’s Pick
Gabriela B. Correa, Yong Zhang, Charlles R. A. Abreu, Frederico W. Tavares, Edward J. Maginn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104105 (2023)
https://doi.org/10.1063/5.0163564
Published: September 2023
View article titled, Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence
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Includes: Supplementary data
Journal Articles

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, John A. Keith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204111 (2022)
https://doi.org/10.1063/5.0079487
Published: May 2022
View article titled, Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen
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Includes: Supplementary data
Journal Articles

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily A. Eikey, Alex M. Maldonado, Charles D. Griego, Guido Falk von Rudorff, John A. Keith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 064106 (2022)
https://doi.org/10.1063/5.0079483
Published: February 2022
View article titled, Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states
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Includes: Supplementary data
Journal Articles

Influence of a Cu–zirconia interface structure on CO2 adsorption and activation

Lars Gell, Aku Lempelto, Toni Kiljunen, Karoliina Honkala
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 214707 (2021)
https://doi.org/10.1063/5.0049293
Published: June 2021
View article titled, Influence of a Cu–zirconia interface structure on CO<sub>2</sub> adsorption and activation
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Includes: Supplementary data
Journal Articles

Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry

E. Duboué-Dijon, J. Hénin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 204101 (2021)
https://doi.org/10.1063/5.0046853
Published: May 2021
View article titled, Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry
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