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Journal Articles

Fast and flexible long-range models for atomistic machine learning

Philip Loche, Kevin K. Huguenin-Dumittan, Melika Honarmand, Qianjun Xu, Egor Rumiantsev, Wei Bin How, Marcel F. Langer, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 142501 (2025)
https://doi.org/10.1063/5.0251713
Published: April 2025
View articletitled, Fast and flexible long-range models for atomistic machine learning
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Journal Articles

Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities

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Andrea Grisafi, Mathieu Salanne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024109 (2024)
https://doi.org/10.1063/5.0218379
Published: July 2024
View articletitled, Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities
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Journal Articles

Surface viscosity of liquid interfaces from Green–Kubo relations

Pál Jedlovszky, Marcello Sega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 201101 (2024)
https://doi.org/10.1063/5.0206954
Published: May 2024
View articletitled, Surface viscosity of liquid interfaces from Green–Kubo relations
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Journal Articles

A simple efficient algorithm for molecular simulations of constant potential electrodes

Ranisha S. Sitlapersad, Anthony R. Thornton, Wouter K. den Otter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034107 (2024)
https://doi.org/10.1063/5.0171502
Published: January 2024
View articletitled, A simple efficient algorithm for molecular simulations of constant potential electrodes
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Journal Articles

Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm

Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 154109 (2023)
https://doi.org/10.1063/5.0166476
Published: October 2023
View articletitled, Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm
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Journal Articles

A new method for reactive constant pH simulations

Yan Levin, Amin Bakhshandeh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 111101 (2023)
https://doi.org/10.1063/5.0166840
Published: September 2023
View articletitled, A new method for reactive constant pH simulations
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Journal Articles

Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations

Udoka Nwankwo, Yi-Di Wang, Chi-Hang Lam, Nicolas Onofrio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044104 (2023)
https://doi.org/10.1063/5.0150280
Published: July 2023
View articletitled, Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

A random batch Ewald method for charged particles in the isothermal–isobaric ensemble

Jiuyang Liang, Pan Tan, Liang Hong, Shi Jin, Zhenli Xu, Lei Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 144102 (2022)
https://doi.org/10.1063/5.0107140
Published: October 2022
View articletitled, A random batch Ewald method for charged particles in the isothermal–isobaric ensemble
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Includes: Supplementary data
Journal Articles

Optimization of the Ewald method for calculating Coulomb interactions in molecular simulations

K. D. Hammonds, D. M. Heyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074108 (2022)
https://doi.org/10.1063/5.0101450
Published: August 2022
View articletitled, Optimization of the Ewald method for calculating Coulomb interactions in molecular simulations
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Journal Articles

Flexible multipole moments in smooth particle mesh Ewald

Benjamin C. B. Symons, Paul L. A. Popelier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244107 (2022)
https://doi.org/10.1063/5.0095581
Published: June 2022
View articletitled, Flexible multipole moments in smooth particle mesh Ewald
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Journal Articles

Grid inhomogeneous solvation theory for cross-solvation in rigid solvents

Franz Waibl, Johannes Kraml, Valentin J. Hoerschinger, Florian Hofer, Anna S. Kamenik, Monica L. Fernández-Quintero, Klaus R. Liedl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204101 (2022)
https://doi.org/10.1063/5.0087549
Published: May 2022
View articletitled, Grid inhomogeneous solvation theory for cross-solvation in rigid solvents
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Includes: Supplementary data
Journal Articles

DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding

John P. Pederson, Jesse G. McDaniel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174105 (2022)
https://doi.org/10.1063/5.0087386
Published: May 2022
View articletitled, DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding
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Includes: Supplementary data
Journal Articles

Widom insertion method in simulations with Ewald summation

Amin Bakhshandeh, Yan Levin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134110 (2022)
https://doi.org/10.1063/5.0085527
Published: April 2022
View articletitled, Widom insertion method in simulations with Ewald summation
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Journal Articles

Stress tensor and constant pressure simulation for polarizable Gaussian multipole model

Haixin Wei, Piotr Cieplak, Yong Duan, Ray Luo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114114 (2022)
https://doi.org/10.1063/5.0082548
Published: March 2022
View articletitled, Stress tensor and constant pressure simulation for polarizable Gaussian multipole model
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Includes: Supplementary data
Journal Articles

Toward Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals

Ondřej Demel, Michael J. Lecours, Richard Habrovský, Marcel Nooijen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 154104 (2021)
https://doi.org/10.1063/5.0060099
Published: October 2021
View articletitled, Toward Laplace MP2 method using range separated Coulomb potential and orbital selective virtuals
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Includes: Supplementary data
Journal Articles

Ewald sum corrections in simulations of ion and dipole solvation and electron transfer

Dmitry V. Matyushov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 114110 (2021)
https://doi.org/10.1063/5.0061644
Published: September 2021
View articletitled, Ewald sum corrections in simulations of ion and dipole solvation and electron transfer
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Journal Articles

Constant potential simulations on a mesh

Ludwig J. V. Ahrens-Iwers, Robert H. Meißner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 104104 (2021)
https://doi.org/10.1063/5.0063381
Published: September 2021
View articletitled, Constant potential simulations on a mesh
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Includes: Supplementary data
Journal Articles

Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals

Liam Harnett-Caulfield, Aron Walsh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024113 (2021)
https://doi.org/10.1063/5.0044866
Published: July 2021
View articletitled, Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals
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Includes: Supplementary data
Journal Articles

The stress in a dispersion of mutually polarizable spheres

K. M. Reed, J. W. Swan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014903 (2021)
https://doi.org/10.1063/5.0052127
Published: July 2021
View articletitled, The stress in a dispersion of mutually polarizable spheres
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Journal Articles

Shadow Hamiltonian in classical NVE molecular dynamics simulations involving Coulomb interactions

K. D. Hammonds, D. M. Heyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 174102 (2021)
https://doi.org/10.1063/5.0048194
Published: May 2021
View articletitled, Shadow Hamiltonian in classical NVE molecular dynamics simulations involving Coulomb interactions
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