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Journal Articles

Slow dynamical modes from static averages

Editor’s PickAvailable to Purchase
Timothée Devergne, Vladimir Kostic, Massimiliano Pontil, Michele Parrinello
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124108 (2025)
https://doi.org/10.1063/5.0246248
Published: March 2025
View articletitled, Slow dynamical modes from static averages
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Journal Articles

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

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Arnaldo Rapallo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084114 (2024)
https://doi.org/10.1063/5.0189518
Published: February 2024
View articletitled, Fractional Extended Diffusion Theory to capture anomalous relaxation from biased/accelerated molecular simulations
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Journal Articles

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

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Palak Patel, Mohit Sharma, Sarika Maitra Bhattacharyya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044501 (2023)
https://doi.org/10.1063/5.0156794
Published: July 2023
View articletitled, Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size
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Journal Articles

Implementation of the self-consistent phonons method with ab initio potentials (AI-SCP)

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Colin Schiltz, Dmitrij Rappoport, Vladimir A. Mandelshtam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194801 (2023)
https://doi.org/10.1063/5.0146682
Published: May 2023
View articletitled, Implementation of the self-consistent phonons method with ab initio potentials (AI-SCP)
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Includes: Supplementary data
Journal Articles

Machine learning of an implicit solvent for dynamic Monte Carlo simulations

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Ankush Checkervarty, Jens-Uwe Sommer, Marco Werner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124904 (2023)
https://doi.org/10.1063/5.0116618
Published: March 2023
View articletitled, Machine learning of an implicit solvent for dynamic Monte Carlo simulations
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Includes: Supplementary data
Journal Articles

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

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Leonid Shirkov, Michał Tomza
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094109 (2023)
https://doi.org/10.1063/5.0135929
Published: March 2023
View articletitled, Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms
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Includes: Supplementary data
Journal Articles

The BKT transition and its dynamics in a spin fluid

Open Access
Thomas Bissinger, Matthias Fuchs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044902 (2023)
https://doi.org/10.1063/5.0129663
Published: January 2023
View articletitled, The BKT transition and its dynamics in a spin fluid
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Journal Articles

Deformable hard particles confined in a disordered porous matrix

Open Access
Alexander Stadik, Gerhard Kahl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244507 (2021)
https://doi.org/10.1063/5.0068680
Published: December 2021
View articletitled, Deformable hard particles confined in a disordered porous matrix
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Journal Articles

Predicting atomic-level reaction mechanisms for SN2 reactions via machine learning

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Fanbin Meng, Yan Li, Dunyou Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 224111 (2021)
https://doi.org/10.1063/5.0074422
Published: December 2021
View articletitled, Predicting atomic-level reaction mechanisms for SN2 reactions via machine learning
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Includes: Supplementary data
Journal Articles

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

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Anaël Lemaître
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194501 (2021)
https://doi.org/10.1063/5.0065613
Published: November 2021
View articletitled, Stress hyperuniformity and transient oscillatory-exponential correlation decay as signatures of strength vs fragility in glasses
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Journal Articles

Conformation and dynamics of ring polymers under symmetric thin film confinement

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Tianren Zhang, Karen I. Winey, Robert A. Riggleman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 184905 (2020)
https://doi.org/10.1063/5.0024729
Published: November 2020
View articletitled, Conformation and dynamics of ring polymers under symmetric thin film confinement
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Includes: Supplementary data
Journal Articles

Melts of nonconcatenated rings in spherical confinement

Open Access
Stanard Mebwe Pachong, Iurii Chubak, Kurt Kremer, Jan Smrek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 064903 (2020)
https://doi.org/10.1063/5.0013929
Published: August 2020
View articletitled, Melts of nonconcatenated rings in spherical confinement
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Includes: Supplementary data
Journal Articles

Effect of heavy impurities on the dynamics of supercooled liquids

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Saurish Chakrabarty, Ran Ni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 234502 (2020)
https://doi.org/10.1063/5.0012096
Published: June 2020
View articletitled, Effect of heavy impurities on the dynamics of supercooled liquids
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Journal Articles

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

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Luis F. Elizondo-Aguilera, Ernesto C. Cortés-Morales, Pablo F. Zubieta-Rico, Magdaleno Medina-Noyola, Ramón Castañeda-Priego, Thomas Voigtmann, Gabriel Pérez-Ángel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 204501 (2020)
https://doi.org/10.1063/5.0004200
Published: May 2020
View articletitled, Spherical harmonic projections of the static structure factor of the dipolar hard sphere model: Theory vs simulations
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Journal Articles

Radial distribution functions of water: Models vs experiments

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Gaia Camisasca, Harshad Pathak, Kjartan Thor Wikfeldt, Lars G. M. Pettersson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 044502 (2019)
https://doi.org/10.1063/1.5100871
Published: July 2019
View articletitled, Radial distribution functions of water: Models vs experiments
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Includes: Supplementary data
Journal Articles

Slow dynamics coupled with cluster formation in ultrasoft-potential glasses

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Ryoji Miyazaki, Takeshi Kawasaki, Kunimasa Miyazaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 074503 (2019)
https://doi.org/10.1063/1.5086379
Published: February 2019
View articletitled, Slow dynamics coupled with cluster formation in ultrasoft-potential glasses
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Journal Articles

Preface: Special Topic on Nuclear Quantum Effects

Free
Mark Tuckerman, David Ceperley
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 102001 (2018)
https://doi.org/10.1063/1.5026714
Published: March 2018
View articletitled, Preface: Special Topic on Nuclear Quantum Effects
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Journal Articles

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

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Shuangshuang Zhang, Shuanhu Qi, Leonid I. Klushin, Alexander M. Skvortsov, Dadong Yan, Friederike Schmid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 044903 (2018)
https://doi.org/10.1063/1.5013346
Published: January 2018
View articletitled, Phase transitions in single macromolecules: Loop-stretch transition versus loop adsorption transition in end-grafted polymer chains
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Journal Articles

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

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Yuta Yoshimoto, Zhen Li, Ikuya Kinefuchi, George Em Karniadakis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 244110 (2017)
https://doi.org/10.1063/1.5009041
Published: December 2017
View articletitled, Construction of non-Markovian coarse-grained models employing the Mori–Zwanzig formalism and iterative Boltzmann inversion
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Journal Articles

Accelerated path-integral simulations using ring-polymer interpolation

Editor’s PickAvailable to Purchase
Samuel J. Buxton, Scott Habershon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 224107 (2017)
https://doi.org/10.1063/1.5006465
Published: December 2017
View articletitled, Accelerated path-integral simulations using ring-polymer interpolation
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