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Journal Articles

Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms

Sara Marando, Annika Bande

J. Chem. Phys. 163, 024124 (2025)

https://doi.org/10.1063/5.0268255

Published: July 2025

View articletitled, Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms

Journal Articles

Schrödinger cat ground state representing two enantiomers of H₃O₂⁻

ChunMei Liu, Jörn Manz, Jian Wen, Yonggang Yang

J. Chem. Phys. 162, 174313 (2025)

https://doi.org/10.1063/5.0256270

Published: May 2025

View articletitled, Schrödinger cat ground state representing two enantiomers of H3O2−

Journal Articles

Evaluating multi-state free energy profiles from splitting probability

Rohan Singh, Parbati Biswas

J. Chem. Phys. 162, 055102 (2025)

https://doi.org/10.1063/5.0246238

Published: February 2025

View articletitled, Evaluating multi-state free energy profiles from splitting probability

Journal Articles

Mpemba effect in the relaxation of an active Brownian particle in a trap without metastable states

Apurba Biswas, R. Rajesh

J. Chem. Phys. 162, 034115 (2025)

https://doi.org/10.1063/5.0246857

Published: January 2025

View articletitled, Mpemba effect in the relaxation of an active Brownian particle in a trap without metastable states

Journal Articles

Double Mpemba effect in the cooling of trapped colloids

Isha Malhotra, Hartmut Löwen

J. Chem. Phys. 161, 164903 (2024)

https://doi.org/10.1063/5.0225749

Published: October 2024

View articletitled, Double Mpemba effect in the cooling of trapped colloids

Journal Articles

Barrier-crossing transition-path times for non-Markovian systems

L. Lavacchi, R. R. Netz

J. Chem. Phys. 161, 114104 (2024)

https://doi.org/10.1063/5.0225742

Published: September 2024

View articletitled, Barrier-crossing transition-path times for non-Markovian systems

Journal Articles

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C₇₀

K. Panchagnula, D. Graf, E. R. Johnson, A. J. W. Thom

J. Chem. Phys. 161, 054308 (2024)

https://doi.org/10.1063/5.0223298

Published: August 2024

View articletitled, Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C70

Journal Articles

A note on vibrational perturbation theory for tunneling splitting in a symmetric double well potential

Eli Pollak

J. Chem. Phys. 161, 036101 (2024)

https://doi.org/10.1063/5.0220517

Published: July 2024

View articletitled, A note on vibrational perturbation theory for tunneling splitting in a symmetric double well potential

Journal Articles

Exploring the parameter space of an endohedral atom in a cylindrical cavity

K. Panchagnula, A. J. W. Thom

J. Chem. Phys. 159, 164308 (2023)

https://doi.org/10.1063/5.0170010

Published: October 2023

View articletitled, Exploring the parameter space of an endohedral atom in a cylindrical cavity

Includes: Supplementary data

Journal Articles

A fresh look at the vibrational and thermodynamic properties of liquids within the soft potential model

Haichen Xu, Matteo Baggioli, Tom Keyes

J. Chem. Phys. 159, 154501 (2023)

https://doi.org/10.1063/5.0158089

Published: October 2023

View articletitled, A fresh look at the vibrational and thermodynamic properties of liquids within the soft potential model

Journal Articles

Accurate generation of stochastic dynamics based on multi-model generative adversarial networks

Daniele Lanzoni, Olivier Pierre-Louis, Francesco Montalenti

J. Chem. Phys. 159, 144109 (2023)

https://doi.org/10.1063/5.0170307

Published: October 2023

View articletitled, Accurate generation of stochastic dynamics based on multi-model generative adversarial networks

Journal Articles

Regular reaction dynamics in analytical form in the vicinity of symmetrical transition states. Central barrier crossings in S_N2 reactions

J. C. Lorquet

J. Chem. Phys. 159, 094302 (2023)

https://doi.org/10.1063/5.0164174

Published: September 2023

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

Journal Articles

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

Mutsumi Kimura, Takuma Akimoto

J. Chem. Phys. 159, 055102 (2023)

https://doi.org/10.1063/5.0156073

Published: August 2023

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

Journal Articles

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

Yu Wang, Lena Simine

J. Chem. Phys. 158, 114111 (2023)

https://doi.org/10.1063/5.0135540

Published: March 2023

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

Includes: Supplementary data

Journal Articles

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

Michael Wenzel, Roland Mitric

J. Chem. Phys. 158, 034105 (2023)

https://doi.org/10.1063/5.0130340

Published: January 2023

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

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

J. Chem. Phys. 158, 014501 (2023)

https://doi.org/10.1063/5.0128820

Published: January 2023

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

Journal Articles

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

Wanwan Feng (丰梷梷), Dan Li (李丹), Longjiu Cheng (程龙玖)

J. Chem. Phys. 157, 094302 (2022)

https://doi.org/10.1063/5.0103228

Published: September 2022

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

Includes: Supplementary data

Journal Articles

Assessing models of force-dependent unbinding rates via infrequent metadynamics

Willmor J. Peña Ccoa, Glen M. Hocky

J. Chem. Phys. 156, 125102 (2022)

https://doi.org/10.1063/5.0081078

Published: March 2022

View articletitled, Assessing models of force-dependent unbinding rates via infrequent metadynamics

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

J. Chem. Phys. 156, 114115 (2022)

https://doi.org/10.1063/5.0085344

Published: March 2022

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

Includes: Supplementary data

Journal Articles

Correlated escape of active particles across a potential barrier

Lorenzo Caprini, Fabio Cecconi, Umberto Marini Bettolo Marconi

J. Chem. Phys. 155, 234902 (2021)

https://doi.org/10.1063/5.0074072

Published: December 2021

View articletitled, Correlated escape of active particles across a potential barrier

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Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms

Schrödinger cat ground state representing two enantiomers of H₃O₂⁻

Evaluating multi-state free energy profiles from splitting probability

Mpemba effect in the relaxation of an active Brownian particle in a trap without metastable states

Double Mpemba effect in the cooling of trapped colloids

Barrier-crossing transition-path times for non-Markovian systems

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C₇₀

A note on vibrational perturbation theory for tunneling splitting in a symmetric double well potential

Exploring the parameter space of an endohedral atom in a cylindrical cavity

A fresh look at the vibrational and thermodynamic properties of liquids within the soft potential model

Accurate generation of stochastic dynamics based on multi-model generative adversarial networks

Regular reaction dynamics in analytical form in the vicinity of symmetrical transition states. Central barrier crossings in S_N2 reactions

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

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

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

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

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

Assessing models of force-dependent unbinding rates via infrequent metadynamics

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

Correlated escape of active particles across a potential barrier

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