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Journal Articles

i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations

FeaturedScilightOpen Access
Yair Litman, Venkat Kapil, Yotam M. Y. Feldman, Davide Tisi, Tomislav Begušić, Karen Fidanyan, Guillaume Fraux, Jacob Higer, Matthias Kellner, Tao E. Li, Eszter S. Pós, Elia Stocco, George Trenins, Barak Hirshberg, Mariana Rossi, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 062504 (2024)
https://doi.org/10.1063/5.0215869
Published: August 2024
View articletitled, i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
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Journal Articles

Exact tunneling splittings from symmetrized path integrals

Editor’s PickOpen Access
George Trenins, Lars Meuser, Hannah Bertschi, Odysseas Vavourakis, Reto Flütsch, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034108 (2023)
https://doi.org/10.1063/5.0158879
Published: July 2023
View articletitled, Exact tunneling splittings from symmetrized path integrals
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Includes: Supplementary data
Journal Articles

Improved torque estimator for condensed-phase quasicentroid molecular dynamics

Open Access
George Trenins, Christopher Haggard, Stuart C. Althorpe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174108 (2022)
https://doi.org/10.1063/5.0129482
Published: November 2022
View articletitled, Improved torque estimator for condensed-phase quasicentroid molecular dynamics
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Journal Articles

Nonadiabatic instanton rate theory beyond the golden-rule limit

Open Access
George Trenins, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174115 (2022)
https://doi.org/10.1063/5.0088518
Published: May 2022
View articletitled, Nonadiabatic instanton rate theory beyond the golden-rule limit
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Journal Articles

Testing the quasicentroid molecular dynamics method on gas-phase ammonia

Open Access
Christopher Haggard, Vijay Ganesh Sadhasivam, George Trenins, Stuart C. Althorpe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 174120 (2021)
https://doi.org/10.1063/5.0068250
Published: November 2021
View articletitled, Testing the quasicentroid molecular dynamics method on gas-phase ammonia
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Includes: Supplementary data
Journal Articles

Path-integral dynamics of water using curvilinear centroids

Editor’s PickAvailable to Purchase
George Trenins, Michael J. Willatt, Stuart C. Althorpe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 054109 (2019)
https://doi.org/10.1063/1.5100587
Published: August 2019
View articletitled, Path-integral dynamics of water using curvilinear centroids
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Journal Articles

Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra

Available to Purchase
George Trenins, Stuart C. Althorpe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 014102 (2018)
https://doi.org/10.1063/1.5038616
Published: July 2018
View articletitled, Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
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Includes: Supplementary data