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Journal Articles

Newton’s algorithm for discrete classical dynamics

Søren Toxvaerd

J. Chem. Phys. 162, 024107 (2025)

https://doi.org/10.1063/5.0251514

Published: January 2025

View article titled, Newton’s algorithm for discrete classical dynamics

Journal Articles

Dimensional confinement and superdiffusive rotational motion of uniaxial colloids in the presence of cylindrical obstacles

Vikki Anand Varma, Sujin B. Babu

J. Chem. Phys. 162, 014901 (2025)

https://doi.org/10.1063/5.0238648

Published: January 2025

View article titled, Dimensional confinement and superdiffusive rotational motion of uniaxial colloids in the presence of cylindrical obstacles

Journal Articles

Automated potential energy surface development and quasi-classical dynamics for the F⁻ + SiH₃I system

Balázs J. Molnár, Attila Á. Dékány, Gábor Czakó

J. Chem. Phys. 161, 194306 (2024)

https://doi.org/10.1063/5.0238366

Published: November 2024

View article titled, Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system

Journal Articles

Insights into glass surface dynamics from fast scanning calorimetry studies of softening and vaporization of ultrathin molecular films

Rinipal Kaur, Abigail Ladau, Deepanjan Bhattacharya, Vlad Sadtchenko

J. Chem. Phys. 161, 131101 (2024)

https://doi.org/10.1063/5.0233890

Published: October 2024

View article titled, Insights into glass surface dynamics from fast scanning calorimetry studies of softening and vaporization of ultrathin molecular films

Journal Articles

Semiclassical dynamics in Wigner phase space I: Adiabatic hybrid Wigner dynamics

Shreyas Malpathak, Nandini Ananth

J. Chem. Phys. 161, 094109 (2024)

https://doi.org/10.1063/5.0223185

Published: September 2024

View article titled, Semiclassical dynamics in Wigner phase space I: Adiabatic hybrid Wigner dynamics

Journal Articles

Balancing thermodynamic stability, dynamics, and kinetics in phase separation of intrinsically disordered proteins

Guoqing Zhang, Xiakun Chu

J. Chem. Phys. 161, 095102 (2024)

https://doi.org/10.1063/5.0220861

Published: September 2024

View article titled, Balancing thermodynamic stability, dynamics, and kinetics in phase separation of intrinsically disordered proteins

Journal Articles

BAD-NEUS: Rapidly converging trajectory stratification

John Strahan, Chatipat Lorpaiboon, Jonathan Weare, Aaron R. Dinner

J. Chem. Phys. 161, 084109 (2024)

https://doi.org/10.1063/5.0215975

Published: August 2024

View article titled, BAD-NEUS: Rapidly converging trajectory stratification

Journal Articles

Salt induced slowdown of kinetics and dynamics during thermal gelation of egg-yolk

Nimmi Das Anthuparambil, Sonja Timmermann, Michelle Dargasz, Sebastian Retzbach, Maximilian D. Senft, Nafisa Begam, Anastasia Ragulskaya, Michael Paulus, Fajun Zhang, Fabian Westermeier, Michael Sprung, Frank Schreiber, Christian Gutt

J. Chem. Phys. 161, 055102 (2024)

https://doi.org/10.1063/5.0219004

Published: August 2024

View article titled, Salt induced slowdown of kinetics and dynamics during thermal gelation of egg-yolk

Journal Articles

Floquet nonadiabatic mixed quantum–classical dynamics in periodically driven solid systems

Jingqi Chen, Yu Wang, Wenjie Dou

J. Chem. Phys. 160, 214101 (2024)

https://doi.org/10.1063/5.0204158

Published: June 2024

View article titled, Floquet nonadiabatic mixed quantum–classical dynamics in periodically driven solid systems

Journal Articles

Can classical mechanics sense conical intersection?

Sourav Karmakar, Saumya Thakur, Amber Jain

J. Chem. Phys. 160, 124110 (2024)

https://doi.org/10.1063/5.0197381

Published: March 2024

View article titled, Can classical mechanics sense conical intersection?

Journal Articles

Accurate estimates of dynamical statistics using memory

Chatipat Lorpaiboon, Spencer C. Guo, John Strahan, Jonathan Weare, Aaron R. Dinner

J. Chem. Phys. 160, 084108 (2024)

https://doi.org/10.1063/5.0187145

Published: February 2024

View article titled, Accurate estimates of dynamical statistics using memory

Journal Articles

Reaction coordinate flows for model reduction of molecular kinetics

Hao Wu, Frank Noé

J. Chem. Phys. 160, 044109 (2024)

https://doi.org/10.1063/5.0176078

Published: January 2024

View article titled, Reaction coordinate flows for model reduction of molecular kinetics

Journal Articles

Kinetic pathway and micromechanics of fusion/fission for polyelectrolyte vesicles

Luofu Liu, Chao Duan, Rui Wang

J. Chem. Phys. 160, 024908 (2024)

https://doi.org/10.1063/5.0185934

Published: January 2024

View article titled, Kinetic pathway and micromechanics of fusion/fission for polyelectrolyte vesicles

Includes: Supplementary data

Journal Articles

On committor functions in milestoning

Xiaojun Ji, Ru Wang, Hao Wang, Wenjian Liu

J. Chem. Phys. 159, 244115 (2023)

https://doi.org/10.1063/5.0180513

Published: December 2023

View article titled, On committor functions in milestoning

Journal Articles

Adsorption thermodynamics and kinetics of nanomaterials: theory and experimental insight into nano-effect

Mengying Wang, Yongqiang Xue, Jianping Du

J. Chem. Phys. 159, 234106 (2023)

https://doi.org/10.1063/5.0186450

Published: December 2023

View article titled, Adsorption thermodynamics and kinetics of nanomaterials: theory and experimental insight into nano-effect

Includes: Supplementary data

Journal Articles

Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom

Ming-Hsiu Hsieh, Alex Krotz, Roel Tempelaar

J. Chem. Phys. 159, 221104 (2023)

https://doi.org/10.1063/5.0175145

Published: December 2023

View article titled, Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom

Includes: Supplementary data

Journal Articles

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

David Daniel Girardier, Hadrien Vroylandt, Sara Bonella, Fabio Pietrucci

J. Chem. Phys. 159, 164111 (2023)

https://doi.org/10.1063/5.0169050

Published: October 2023

View article titled, Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Includes: Supplementary data

Journal Articles

ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH₃NH₂ reaction

Tímea Szűcs, Gábor Czakó

J. Chem. Phys. 159, 134306 (2023)

https://doi.org/10.1063/5.0166680

Published: October 2023

View article titled, ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH3NH2 reaction

Includes: Supplementary data

Journal Articles

Relaxational dynamics of the T-number conversion of virus capsids

Alexander Bryan Clark, Mohammadamin Safdari, Selim Zoorob, Roya Zandi, Paul van der Schoot

J. Chem. Phys. 159, 084904 (2023)

https://doi.org/10.1063/5.0160822

Published: August 2023

View article titled, Relaxational dynamics of the T-number conversion of virus capsids

Journal Articles

Mapping positron annihilation lifetime spectroscopy data of a polymer to classical molecular dynamics simulations without shifting the glass transition temperature

Kazuaki Z. Takahashi

J. Chem. Phys. 159, 084903 (2023)

https://doi.org/10.1063/5.0160034

Published: August 2023

View article titled, Mapping positron annihilation lifetime spectroscopy data of a polymer to classical molecular dynamics simulations without shifting the glass transition temperature

Includes: Supplementary data

NARROW

Topics

Newton’s algorithm for discrete classical dynamics

Dimensional confinement and superdiffusive rotational motion of uniaxial colloids in the presence of cylindrical obstacles

Automated potential energy surface development and quasi-classical dynamics for the F⁻ + SiH₃I system

Insights into glass surface dynamics from fast scanning calorimetry studies of softening and vaporization of ultrathin molecular films

Semiclassical dynamics in Wigner phase space I: Adiabatic hybrid Wigner dynamics

Balancing thermodynamic stability, dynamics, and kinetics in phase separation of intrinsically disordered proteins

BAD-NEUS: Rapidly converging trajectory stratification

Salt induced slowdown of kinetics and dynamics during thermal gelation of egg-yolk

Floquet nonadiabatic mixed quantum–classical dynamics in periodically driven solid systems

Can classical mechanics sense conical intersection?

Accurate estimates of dynamical statistics using memory

Reaction coordinate flows for model reduction of molecular kinetics

Kinetic pathway and micromechanics of fusion/fission for polyelectrolyte vesicles

On committor functions in milestoning

Adsorption thermodynamics and kinetics of nanomaterials: theory and experimental insight into nano-effect

Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH₃NH₂ reaction

Relaxational dynamics of the T-number conversion of virus capsids

Mapping positron annihilation lifetime spectroscopy data of a polymer to classical molecular dynamics simulations without shifting the glass transition temperature

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