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Journal Articles

relentless: Transparent, reproducible molecular dynamics simulations for optimization

Adithya N Sreenivasan, C. Levi Petix, Zachary M. Sherman, Michael P. Howard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 212502 (2024)
https://doi.org/10.1063/5.0233683
Published: December 2024
View article titled, relentless: Transparent, reproducible molecular dynamics simulations for optimization
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Journal Articles

Nonlinear conductivity of aqueous electrolytes: Beyond the first Wien effect

Hélène Berthoumieux, Vincent Démery, Anthony C. Maggs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184504 (2024)
https://doi.org/10.1063/5.0226773
Published: November 2024
View article titled, Nonlinear conductivity of aqueous electrolytes: Beyond the first Wien effect
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Journal Articles

The surface tension of Martini 3 water mixtures

Lorenzo Iannetti, Sonia Cambiaso, Fabio Rasera, Alberto Giacomello, Giulia Rossi, Davide Bochicchio, Antonio Tinti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084707 (2024)
https://doi.org/10.1063/5.0221199
Published: August 2024
View article titled, The surface tension of Martini 3 water mixtures
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Journal Articles

Integrating Newton’s equations of motion in the reciprocal space

Antonio Cammarata, Miljan Dašić, Paolo Nicolini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084111 (2024)
https://doi.org/10.1063/5.0224108
Published: August 2024
View article titled, Integrating Newton’s equations of motion in the reciprocal space
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Journal Articles

Guest editorial: Special Topic on software for atomistic machine learning

Matthias Rupp, Emine Küçükbenli, Gábor Csányi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 060401 (2024)
https://doi.org/10.1063/5.0228461
Published: August 2024
View article titled, Guest editorial: Special Topic on software for atomistic machine learning
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Journal Articles

Accurate estimation of the normalized mutual information of multidimensional data

Daniel Nagel, Georg Diez, Gerhard Stock
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054108 (2024)
https://doi.org/10.1063/5.0217960
Published: August 2024
View article titled, Accurate estimation of the normalized mutual information of multidimensional data
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Journal Articles

Ionic Coulomb blockade controls the current in a short narrow carbon nanotube

William A. T. Gibby, Miraslau L. Barabash, Igor A. Khovanov, Dmitry G. Luchinsky, Peter V. E. McClintock
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054710 (2024)
https://doi.org/10.1063/5.0210853
Published: August 2024
View article titled, Ionic Coulomb blockade controls the current in a short narrow carbon nanotube
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Journal Articles

A rotational/roto-translational constraint method for condensed matter

Jitai Yang, Ke Li, Jia Liu, Jia Nie, Hui Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054101 (2024)
https://doi.org/10.1063/5.0216913
Published: August 2024
View article titled, A rotational/roto-translational constraint method for condensed matter
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Journal Articles

MiMiC: A high-performance framework for multiscale molecular dynamics simulations

Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K. Johnson, David Carrasco-Busturia, Bharath Raghavan, François Mouvet, Angela Acocella, Sambit Das, Vikram Gavini, Davide Mandelli, Emiliano Ippoliti, Simone Meloni, Paolo Carloni, Ursula Rothlisberger, Jógvan Magnus Haugaard Olsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 022501 (2024)
https://doi.org/10.1063/5.0211053
Published: July 2024
View article titled, MiMiC: A high-performance framework for multiscale molecular dynamics simulations
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Journal Articles

A comparative study of polyethylene oxide (PEO) using different coarse-graining methods

Sanjeet Kumar Singh, Diego Pantano, Arnaud Prebe, Armand Soldera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224904 (2024)
https://doi.org/10.1063/5.0203496
Published: June 2024
View article titled, A comparative study of polyethylene oxide (PEO) using different coarse-graining methods
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Journal Articles

Surface viscosity of liquid interfaces from Green–Kubo relations

Pál Jedlovszky, Marcello Sega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 201101 (2024)
https://doi.org/10.1063/5.0206954
Published: May 2024
View article titled, Surface viscosity of liquid interfaces from Green–Kubo relations
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Journal Articles

Non-adiabatic direct quantum dynamics using force fields: Toward solvation

Editor’s Pick
L. L. E. Cigrang, J. A. Green, S. Gómez, J. Cerezo, R. Improta, G. Prampolini, F. Santoro, G. A. Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174120 (2024)
https://doi.org/10.1063/5.0204911
Published: May 2024
View article titled, Non-adiabatic direct quantum dynamics using force fields: Toward solvation
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Includes: Supplementary data
Journal Articles

Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate

J. Algaba, S. Blazquez, E. Feria, J. M. Míguez, M. M. Conde, F. J. Blas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164722 (2024)
https://doi.org/10.1063/5.0201306
Published: April 2024
View article titled, Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate
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Includes: Supplementary data
Journal Articles

A water structure indicator suitable for generic contexts: Two-liquid behavior at hydration and nanoconfinement conditions and a molecular approach to hydrophobicity and wetting

Nicolás A. Loubet, Alejandro R. Verde, Gustavo A. Appignanesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144502 (2024)
https://doi.org/10.1063/5.0203989
Published: April 2024
View article titled, A water structure indicator suitable for generic contexts: Two-liquid behavior at hydration and nanoconfinement conditions and a molecular approach to hydrophobicity and wetting
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Journal Articles

DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

Nathan London, Dil K. Limbu, Mohammad R. Momeni, Farnaz A. Shakib
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 132501 (2024)
https://doi.org/10.1063/5.0197822
Published: April 2024
View article titled, DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations
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Journal Articles

Free-energy landscape and spinodals for the liquid–liquid transition of the TIP4P/2005 and TIP4P/Ice models of water

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Francesco Sciortino, Thomas E. Gartner, III, Pablo G. Debenedetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104501 (2024)
https://doi.org/10.1063/5.0196964
Published: March 2024
View article titled, Free-energy landscape and spinodals for the liquid–liquid transition of the TIP4P/2005 and TIP4P/Ice models of water
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Includes: Supplementary data
Journal Articles

Solute interaction-driven and solvent interaction-driven liquid–liquid phase separation induced by molecular size difference

Editor’s Pick
Yuya Iida, Shotaro Hiraide, Minoru T. Miyahara, Satoshi Watanabe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044504 (2024)
https://doi.org/10.1063/5.0190119
Published: January 2024
View article titled, Solute interaction-driven and solvent interaction-driven liquid–liquid phase separation induced by molecular size difference
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Journal Articles

Optimized reaction coordinates for analysis of enhanced sampling

Julian Widmer, Cassiano Langini, Andreas Vitalis, Amedeo Caflisch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 015101 (2023)
https://doi.org/10.1063/5.0149207
Published: July 2023
View article titled, Optimized reaction coordinates for analysis of enhanced sampling
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Includes: Supplementary data
Journal Articles

Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture

Diego Becerra, Pranav R. Jois, Lisa M. Hall
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224901 (2023)
https://doi.org/10.1063/5.0152817
Published: June 2023
View article titled, Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture
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Includes: Supplementary data
Journal Articles

Regularized Bennett and Zwanzig free energy estimators

S. Decherchi, G. Ciccotti, A. Cavalli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124101 (2023)
https://doi.org/10.1063/5.0137837
Published: March 2023
View article titled, Regularized Bennett and Zwanzig free energy estimators
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