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Journal Articles

Regular reaction dynamics in analytical form in the vicinity of symmetrical transition states. Central barrier crossings in SN2 reactions

J. C. Lorquet
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094302 (2023)
https://doi.org/10.1063/5.0164174
Published: September 2023
View article titled, Regular reaction dynamics in analytical form in the vicinity of symmetrical transition states. Central barrier crossings in S<sub>N</sub>2 reactions
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Journal Articles

Non-Markovian effects of conformational fluctuations on the global diffusivity in Langevin equation with fluctuating diffusivity

Mutsumi Kimura, Takuma Akimoto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 055102 (2023)
https://doi.org/10.1063/5.0156073
Published: August 2023
View article titled, Non-Markovian effects of conformational fluctuations on the global diffusivity in Langevin equation with fluctuating diffusivity
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Journal Articles

Solving the Wigner equation for chemically relevant scenarios: Dynamics in 2D

Yu Wang, Lena Simine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114111 (2023)
https://doi.org/10.1063/5.0135540
Published: March 2023
View article titled, Solving the Wigner equation for chemically relevant scenarios: Dynamics in 2D
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Includes: Supplementary data
Journal Articles

Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation

Michael Wenzel, Roland Mitric
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034105 (2023)
https://doi.org/10.1063/5.0130340
Published: January 2023
View article titled, Internal conversion rates from the extended thawed Gaussian approximation: Theory and validation
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Journal Articles

Microscopic observation of two-level systems in a metallic glass model

Felix C. Mocanu, Ludovic Berthier, Simone Ciarella, Dmytro Khomenko, David R. Reichman, Camille Scalliet, Francesco Zamponi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 014501 (2023)
https://doi.org/10.1063/5.0128820
Published: January 2023
View article titled, Microscopic observation of two-level systems in a metallic glass model
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Journal Articles

Theoretical study on L–H+–L with identical donors: Short strong hydrogen bond or not?

Wanwan Feng (丰梷梷), 丰梷梷, Dan Li (李丹), 李丹, Longjiu Cheng (程龙玖), 程龙玖
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094302 (2022)
https://doi.org/10.1063/5.0103228
Published: September 2022
View article titled, Theoretical study on L–H<sup>+</sup>–L with identical donors: Short strong hydrogen bond or not?
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Includes: Supplementary data
Journal Articles

Assessing models of force-dependent unbinding rates via infrequent metadynamics

Willmor J. Peña Ccoa, Glen M. Hocky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 125102 (2022)
https://doi.org/10.1063/5.0081078
Published: March 2022
View article titled, Assessing models of force-dependent unbinding rates via infrequent metadynamics
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Includes: Supplementary data
Journal Articles

Analytical gradients for nuclear–electronic orbital multistate density functional theory: Geometry optimizations and reaction paths

Qi Yu, Patrick E. Schneider, Sharon Hammes-Schiffer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114115 (2022)
https://doi.org/10.1063/5.0085344
Published: March 2022
View article titled, Analytical gradients for nuclear–electronic orbital multistate density functional theory: Geometry optimizations and reaction paths
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Includes: Supplementary data
Journal Articles

Correlated escape of active particles across a potential barrier

Lorenzo Caprini, Fabio Cecconi, Umberto Marini Bettolo Marconi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 234902 (2021)
https://doi.org/10.1063/5.0074072
Published: December 2021
View article titled, Correlated escape of active particles across a potential barrier
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Journal Articles

Low-energy quasilocalized excitations in structural glasses

Edan Lerner, Eran Bouchbinder
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 200901 (2021)
https://doi.org/10.1063/5.0069477
Published: November 2021
View article titled, Low-energy quasilocalized excitations in structural glasses
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Journal Articles

Optimal navigation strategy of active Brownian particles in target-search problems

Luigi Zanovello, Pietro Faccioli, Thomas Franosch, Michele Caraglio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 084901 (2021)
https://doi.org/10.1063/5.0064007
Published: August 2021
View article titled, Optimal navigation strategy of active Brownian particles in target-search problems
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Journal Articles

An extended autoencoder model for reaction coordinate discovery in rare event molecular dynamics datasets

M. Frassek, A. Arjun, P. G. Bolhuis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 064103 (2021)
https://doi.org/10.1063/5.0058639
Published: August 2021
View article titled, An extended autoencoder model for reaction coordinate discovery in rare event molecular dynamics datasets
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Includes: Supplementary data
Journal Articles

On the quantum and classical control of laser-driven isomerization in the Wigner representation

Jens Petersen, Richard Einsele, Roland Mitrić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 174103 (2021)
https://doi.org/10.1063/5.0046030
Published: May 2021
View article titled, On the quantum and classical control of laser-driven isomerization in the Wigner representation
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Journal Articles

Resetting transition is governed by an interplay between thermal and potential energy

Somrita Ray, Shlomi Reuveni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 171103 (2021)
https://doi.org/10.1063/5.0049642
Published: May 2021
View article titled, Resetting transition is governed by an interplay between thermal and potential energy
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Journal Articles

Coupling of torsion and OH-stretching in tert-butyl hydroperoxide. I. The cold and warm first OH-stretching overtone spectrum

Anne S. Hansen, Rachel M. Huchmala, Emil Vogt, Mark A. Boyer, Trisha Bhagde, Michael F. Vansco, Casper V. Jensen, Alexander Kjærsgaard, Henrik G. Kjaergaard, Anne B. McCoy, Marsha I. Lester
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164306 (2021)
https://doi.org/10.1063/5.0048020
Published: April 2021
View article titled, Coupling of torsion and OH-stretching in <em>tert</em>-butyl hydroperoxide. I. The cold and warm first OH-stretching overtone spectrum
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Includes: Supplementary data
Journal Articles

Wetting transition and phase separation on flat substrates and in porous structures

Fei Wang, Britta Nestler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 094704 (2021)
https://doi.org/10.1063/5.0044914
Published: March 2021
View article titled, Wetting transition and phase separation on flat substrates and in porous structures
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Journal Articles

An effective one-dimensional approach to calculating mean first passage time in multi-dimensional potentials

Thomas H. Gray, Ee Hou Yong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 084103 (2021)
https://doi.org/10.1063/5.0040071
Published: February 2021
View article titled, An effective one-dimensional approach to calculating mean first passage time in multi-dimensional potentials
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Includes: Supplementary data
Journal Articles

Simulated tempering with irreversible Gibbs sampling techniques

Fahim Faizi, Pedro J. Buigues, George Deligiannidis, Edina Rosta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 214111 (2020)
https://doi.org/10.1063/5.0025775
Published: December 2020
View article titled, Simulated tempering with irreversible Gibbs sampling techniques
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Includes: Supplementary data
Journal Articles

All-optical orientation of linear molecules with combined linearly and elliptically polarized two-color laser fields

Md. Maruf Hossain, Hirofumi Sakai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 104102 (2020)
https://doi.org/10.1063/5.0023396
Published: September 2020
View article titled, All-optical orientation of linear molecules with combined linearly and elliptically polarized two-color laser fields
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Journal Articles

Multiple ESIPT pathways originating from three-state conical intersections in tropolone

Probal Nag, Sivaranjana Reddy Vennapusa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 084306 (2020)
https://doi.org/10.1063/5.0020132
Published: August 2020
View article titled, Multiple ESIPT pathways originating from three-state conical intersections in tropolone
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Includes: Supplementary data