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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 article titled, A new method for reactive constant pH simulations
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Journal Articles

Geometric approach to nonequilibrium hasty shortcuts

Supraja S. Chittari, Zhiyue Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084106 (2023)
https://doi.org/10.1063/5.0157846
Published: August 2023
View article titled, Geometric approach to nonequilibrium hasty shortcuts
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Includes: Supplementary data
Journal Articles

Phase space perspective on a model for isomerization in an optical cavity

Subhadip Mondal, Srihari Keshavamurthy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074106 (2023)
https://doi.org/10.1063/5.0160586
Published: August 2023
View article titled, Phase space perspective on a model for isomerization in an optical cavity
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Includes: Supplementary data
Journal Articles

Hidden singularities in spontaneously polarized molecular solids

Andrew Cassidy, Frank P. Pijpers, David Field
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144501 (2023)
https://doi.org/10.1063/5.0138642
Published: April 2023
View article titled, Hidden singularities in spontaneously polarized molecular solids
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Includes: Supplementary data
Journal Articles

Ice phonon spectra and Bayes inference: A gateway to a new understanding of terahertz sound propagation in water

A. De Francesco, F. Formisano, L. Scaccia, E. Guarini, U. Bafile, A. Alatas, S. T. Lynch, A. Cunsolo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134509 (2023)
https://doi.org/10.1063/5.0141372
Published: April 2023
View article titled, Ice phonon spectra and Bayes inference: A gateway to a new understanding of terahertz sound propagation in water
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Includes: Supplementary data
Journal Articles

Quantum mechanics of open systems: Dissipaton theories

Yao Wang, YiJing Yan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 170901 (2022)
https://doi.org/10.1063/5.0123999
Published: November 2022
View article titled, Quantum mechanics of open systems: Dissipaton theories
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Journal Articles

Onsager reciprocal relations and chemo-mechanical coupling for chemically active colloids

Marco De Corato, Ignacio Pagonabarraga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084901 (2022)
https://doi.org/10.1063/5.0098425
Published: August 2022
View article titled, Onsager reciprocal relations and chemo-mechanical coupling for chemically active colloids
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Journal Articles

Nonequilibrium work distributions in quantum impurity system–bath mixing processes

Hong Gong, Yao Wang, Xiao Zheng, Rui–Xue Xu, YiJing Yan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054109 (2022)
https://doi.org/10.1063/5.0095549
Published: August 2022
View article titled, Nonequilibrium work distributions in quantum impurity system–bath mixing processes
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Journal Articles

Defining the temperature of an isolated molecule

Mario Barbatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204304 (2022)
https://doi.org/10.1063/5.0090205
Published: May 2022
View article titled, Defining the temperature of an isolated molecule
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Journal Articles

Moving boundary truncated grid method for electronic nonadiabatic dynamics

Chun-Yaung Lu, Tsung-Yen Lee, Chia-Chun Chou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044107 (2022)
https://doi.org/10.1063/5.0078909
Published: January 2022
View article titled, Moving boundary truncated grid method for electronic nonadiabatic dynamics
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Journal Articles

Phase space geometry of isolated to condensed chemical reactions

Yutaka Nagahata, Rigoberto Hernandez, Tamiki Komatsuzaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 210901 (2021)
https://doi.org/10.1063/5.0059618
Published: December 2021
View article titled, Phase space geometry of isolated to condensed chemical reactions
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Journal Articles

Mechanism of periodic field driven self-assembly process

Duo Xu, Rui Shi, Zhao-Yan Sun, Zhong-Yuan Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 144904 (2021)
https://doi.org/10.1063/5.0048072
Published: April 2021
View article titled, Mechanism of periodic field driven self-assembly process
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Journal Articles

The phase space distribution of confined fluids under shear is not fractal

Luca Maffioli, Nathan Clisby, Federico Frascoli, B. D. Todd
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 094116 (2021)
https://doi.org/10.1063/5.0039192
Published: March 2021
View article titled, The phase space distribution of confined fluids under shear is not fractal
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Journal Articles

Entropy production in model colloidal suspensions under shear via the fluctuation theorem

Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224113 (2020)
https://doi.org/10.1063/5.0025954
Published: December 2020
View article titled, Entropy production in model colloidal suspensions under shear via the fluctuation theorem
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Journal Articles

Quantum dissipative systems beyond the standard harmonic model: Features of linear absorption and dynamics

Luke D. Smith, Arend G. Dijkstra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 164109 (2019)
https://doi.org/10.1063/1.5122896
Published: October 2019
View article titled, Quantum dissipative systems beyond the standard harmonic model: Features of linear absorption and dynamics
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Journal Articles

Quantum impurity models coupled to Markovian and non-Markovian baths

Marco Schiro, Orazio Scarlatella
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 044102 (2019)
https://doi.org/10.1063/1.5100157
Published: July 2019
View article titled, Quantum impurity models coupled to Markovian and non-Markovian baths
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Includes: Supplementary data
Journal Articles

The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropy

Xiang Gao, Emilio Gallicchio, Adrian E. Roitberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 034113 (2019)
https://doi.org/10.1063/1.5111333
Published: July 2019
View article titled, The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropy
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Journal Articles

On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method

Gianpaolo Gobbo, Giovanni Ciccotti, Bernhardt L. Trout
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 201104 (2019)
https://doi.org/10.1063/1.5099378
Published: May 2019
View article titled, On computing the solubility of molecular systems subject to constraints using the extended Einstein crystal method
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Journal Articles

A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states

Stephen J. Cotton, William H. Miller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 104101 (2019)
https://doi.org/10.1063/1.5087160
Published: March 2019
View article titled, A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states
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Journal Articles

A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions

Neil Raymond, Dmitri Iouchtchenko, Pierre-Nicholas Roy, Marcel Nooijen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 194110 (2018)
https://doi.org/10.1063/1.5025058
Published: May 2018
View article titled, A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions
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