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Journal Articles

Fractional Extended Diffusion Theory to capture anomalous relaxation from biased/accelerated molecular simulations

Arnaldo Rapallo

J. Chem. Phys. 160, 084114 (2024)

https://doi.org/10.1063/5.0189518

Published: February 2024

View article titled, Fractional Extended Diffusion Theory to capture anomalous relaxation from biased/accelerated molecular simulations

Journal Articles

Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Palak Patel, Mohit Sharma, Sarika Maitra Bhattacharyya

J. Chem. Phys. 159, 044501 (2023)

https://doi.org/10.1063/5.0156794

Published: July 2023

View article titled, Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Journal Articles

Machine learning of an implicit solvent for dynamic Monte Carlo simulations

Ankush Checkervarty, Jens-Uwe Sommer, Marco Werner

J. Chem. Phys. 158, 124904 (2023)

https://doi.org/10.1063/5.0116618

Published: March 2023

View article titled, Machine learning of an implicit solvent for dynamic Monte Carlo simulations

Includes: Supplementary data

Journal Articles

Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms

Leonid Shirkov, Michał Tomza

J. Chem. Phys. 158, 094109 (2023)

https://doi.org/10.1063/5.0135929

Published: March 2023

View article titled, Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms

Includes: Supplementary data

Journal Articles

The BKT transition and its dynamics in a spin fluid

Thomas Bissinger, Matthias Fuchs

J. Chem. Phys. 158, 044902 (2023)

https://doi.org/10.1063/5.0129663

Published: January 2023

View article titled, The BKT transition and its dynamics in a spin fluid

Journal Articles

Deformable hard particles confined in a disordered porous matrix

Alexander Stadik, Gerhard Kahl

J. Chem. Phys. 155, 244507 (2021)

https://doi.org/10.1063/5.0068680

Published: December 2021

View article titled, Deformable hard particles confined in a disordered porous matrix

Journal Articles

Predicting atomic-level reaction mechanisms for S_N2 reactions via machine learning

Fanbin Meng, Yan Li, Dunyou Wang

J. Chem. Phys. 155, 224111 (2021)

https://doi.org/10.1063/5.0074422

Published: December 2021

View article titled, Predicting atomic-level reaction mechanisms for S<sub>N</sub>2 reactions via machine learning

Includes: Supplementary data

Journal Articles

Stress hyperuniformity and transient oscillatory-exponential correlation decay as signatures of strength vs fragility in glasses

Anaël Lemaître

J. Chem. Phys. 155, 194501 (2021)

https://doi.org/10.1063/5.0065613

Published: November 2021

View article titled, Stress hyperuniformity and transient oscillatory-exponential correlation decay as signatures of strength vs fragility in glasses

Journal Articles

Conformation and dynamics of ring polymers under symmetric thin film confinement

Tianren Zhang, Karen I. Winey, Robert A. Riggleman

J. Chem. Phys. 153, 184905 (2020)

https://doi.org/10.1063/5.0024729

Published: November 2020

View article titled, Conformation and dynamics of ring polymers under symmetric thin film confinement

Includes: Supplementary data

Journal Articles

Melts of nonconcatenated rings in spherical confinement

Stanard Mebwe Pachong, Iurii Chubak, Kurt Kremer, Jan Smrek

J. Chem. Phys. 153, 064903 (2020)

https://doi.org/10.1063/5.0013929

Published: August 2020

View article titled, Melts of nonconcatenated rings in spherical confinement

Includes: Supplementary data

Journal Articles

Effect of heavy impurities on the dynamics of supercooled liquids

Saurish Chakrabarty, Ran Ni

J. Chem. Phys. 152, 234502 (2020)

https://doi.org/10.1063/5.0012096

Published: June 2020

View article titled, Effect of heavy impurities on the dynamics of supercooled liquids

Journal Articles

Spherical harmonic projections of the static structure factor of the dipolar hard sphere model: Theory vs simulations

Luis F. Elizondo-Aguilera, Ernesto C. Cortés-Morales, Pablo F. Zubieta-Rico, Magdaleno Medina-Noyola, Ramón Castañeda-Priego, Thomas Voigtmann, Gabriel Pérez-Ángel

J. Chem. Phys. 152, 204501 (2020)

https://doi.org/10.1063/5.0004200

Published: May 2020

View article titled, Spherical harmonic projections of the static structure factor of the dipolar hard sphere model: Theory vs simulations

Journal Articles

Radial distribution functions of water: Models vs experiments

Gaia Camisasca, Harshad Pathak, Kjartan Thor Wikfeldt, Lars G. M. Pettersson

J. Chem. Phys. 151, 044502 (2019)

https://doi.org/10.1063/1.5100871

Published: July 2019

View article titled, Radial distribution functions of water: Models vs experiments

Includes: Supplementary data

Journal Articles

Slow dynamics coupled with cluster formation in ultrasoft-potential glasses

Ryoji Miyazaki, Takeshi Kawasaki, Kunimasa Miyazaki

J. Chem. Phys. 150, 074503 (2019)

https://doi.org/10.1063/1.5086379

Published: February 2019

View article titled, Slow dynamics coupled with cluster formation in ultrasoft-potential glasses

Journal Articles

Preface: Special Topic on Nuclear Quantum Effects

Mark Tuckerman, David Ceperley

J. Chem. Phys. 148, 102001 (2018)

https://doi.org/10.1063/1.5026714

Published: March 2018

View article titled, Preface: Special Topic on Nuclear Quantum Effects

Journal Articles

Phase transitions in single macromolecules: Loop-stretch transition versus loop adsorption transition in end-grafted polymer chains

Shuangshuang Zhang, Shuanhu Qi, Leonid I. Klushin, Alexander M. Skvortsov, Dadong Yan, Friederike Schmid

J. Chem. Phys. 148, 044903 (2018)

https://doi.org/10.1063/1.5013346

Published: January 2018

View article titled, Phase transitions in single macromolecules: Loop-stretch transition versus loop adsorption transition in end-grafted polymer chains

Journal Articles

Construction of non-Markovian coarse-grained models employing the Mori–Zwanzig formalism and iterative Boltzmann inversion

Yuta Yoshimoto, Zhen Li, Ikuya Kinefuchi, George Em Karniadakis

J. Chem. Phys. 147, 244110 (2017)

https://doi.org/10.1063/1.5009041

Published: December 2017

View article titled, Construction of non-Markovian coarse-grained models employing the Mori–Zwanzig formalism and iterative Boltzmann inversion

Journal Articles

Accelerated path-integral simulations using ring-polymer interpolation

Samuel J. Buxton, Scott Habershon

J. Chem. Phys. 147, 224107 (2017)

https://doi.org/10.1063/1.5006465

Published: December 2017

View article titled, Accelerated path-integral simulations using ring-polymer interpolation

Journal Articles

Point-to-set dynamic length scale in binary Lennard-Jones glass-formers

Baicheng Mei, Zhenhua Wang, Yuyuan Lu, Hongfei Li, Lijia An

J. Chem. Phys. 147, 114507 (2017)

https://doi.org/10.1063/1.4986597

Published: September 2017

View article titled, Point-to-set dynamic length scale in binary Lennard-Jones glass-formers

Journal Articles

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Mariana Rossi, Venkat Kapil, Michele Ceriotti

J. Chem. Phys. 148, 102301 (2018)

https://doi.org/10.1063/1.4990536

Published: July 2017

View article titled, Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Includes: Supplementary data

NARROW

Topics

Fractional Extended Diffusion Theory to capture anomalous relaxation from biased/accelerated molecular simulations

Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size

Machine learning of an implicit solvent for dynamic Monte Carlo simulations

Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms

The BKT transition and its dynamics in a spin fluid

Deformable hard particles confined in a disordered porous matrix

Predicting atomic-level reaction mechanisms for S_N2 reactions via machine learning

Stress hyperuniformity and transient oscillatory-exponential correlation decay as signatures of strength vs fragility in glasses

Conformation and dynamics of ring polymers under symmetric thin film confinement

Melts of nonconcatenated rings in spherical confinement

Effect of heavy impurities on the dynamics of supercooled liquids

Spherical harmonic projections of the static structure factor of the dipolar hard sphere model: Theory vs simulations

Radial distribution functions of water: Models vs experiments

Slow dynamics coupled with cluster formation in ultrasoft-potential glasses

Preface: Special Topic on Nuclear Quantum Effects

Phase transitions in single macromolecules: Loop-stretch transition versus loop adsorption transition in end-grafted polymer chains

Construction of non-Markovian coarse-grained models employing the Mori–Zwanzig formalism and iterative Boltzmann inversion

Accelerated path-integral simulations using ring-polymer interpolation

Point-to-set dynamic length scale in binary Lennard-Jones glass-formers

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

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