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Journal Articles

Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study

Open Access
Milan Říha, Markéta Munzarová, Jaroslav V. Burda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214301 (2025)
https://doi.org/10.1063/5.0268731
Published: June 2025
View articletitled, Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study
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Journal Articles

Potential distribution theory of alchemical transfer

Editor’s PickOpen Access
Solmaz Azimi, Emilio Gallicchio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054106 (2025)
https://doi.org/10.1063/5.0244918
Published: February 2025
View articletitled, Potential distribution theory of alchemical transfer
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Journal Articles

Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field

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Yuchi Chen, Qiangqiang Huang, Te-Huan Liu, Ronggui Yang, Xin Qian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124111 (2024)
https://doi.org/10.1063/5.0225520
Published: September 2024
View articletitled, Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field
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Includes: Supplementary data
Journal Articles

Monte Carlo QM/MM simulation studies of the Cannizzaro reaction in ionic liquids for improved biofuel production

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Maria Romero, Jamie S. Kushnir, Bruno Mochi, Caroline Velez, Orlando Acevedo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084117 (2024)
https://doi.org/10.1063/5.0222092
Published: August 2024
View articletitled, Monte Carlo QM/MM simulation studies of the Cannizzaro reaction in ionic liquids for improved biofuel production
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Journal Articles

Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels

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Dávid Vrška, Michal Pitoňák, Tomáš Bučko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174106 (2024)
https://doi.org/10.1063/5.0205448
Published: May 2024
View articletitled, Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels
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Includes: Supplementary data
Journal Articles

Encoding prior knowledge in ensemble refinement

Open Access
Jürgen Köfinger, Gerhard Hummer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114111 (2024)
https://doi.org/10.1063/5.0189901
Published: March 2024
View articletitled, Encoding prior knowledge in ensemble refinement
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Journal Articles

A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals

Open Access
Aleks Reinhardt, Pin Yu Chew, Bingqing Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184110 (2023)
https://doi.org/10.1063/5.0173341
Published: November 2023
View articletitled, A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
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Journal Articles

Learned mappings for targeted free energy perturbation between peptide conformations

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Soohaeng Yoo Willow, Lulu Kang, David D. L. Minh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124104 (2023)
https://doi.org/10.1063/5.0164662
Published: September 2023
View articletitled, Learned mappings for targeted free energy perturbation between peptide conformations
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Includes: Supplementary data
Journal Articles

Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water model

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Peter Ogrin, Tomaz Urbic
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114505 (2023)
https://doi.org/10.1063/5.0159438
Published: September 2023
View articletitled, Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water model
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Journal Articles

Dynamics of single-base editing: Theoretical analysis

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Vardan Hoviki Vardanyan, Qian Wang, Anatoly B. Kolomeisky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 245101 (2023)
https://doi.org/10.1063/5.0157193
Published: June 2023
View articletitled, Dynamics of single-base editing: Theoretical analysis
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Journal Articles

SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches

Open Access
Piero Procacci, Guido Guarnieri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124117 (2023)
https://doi.org/10.1063/5.0143824
Published: March 2023
View articletitled, SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approaches
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Includes: Supplementary data
Journal Articles

Supervised learning and the finite-temperature string method for computing committor functions and reaction rates

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Muhammad R. Hasyim, Clay H. Batton, Kranthi K. Mandadapu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184111 (2022)
https://doi.org/10.1063/5.0102423
Published: November 2022
View articletitled, Supervised learning and the finite-temperature string method for computing committor functions and reaction rates
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Includes: Supplementary data
Journal Articles

Multilevel simulation of hard-sphere mixtures

Open Access
Paul B. Rohrbach, Hideki Kobayashi, Robert Scheichl, Nigel B. Wilding, Robert L. Jack
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124109 (2022)
https://doi.org/10.1063/5.0102875
Published: September 2022
View articletitled, Multilevel simulation of hard-sphere mixtures
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Journal Articles

Molecular interactions at the metal–liquid interfaces

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Mathilde Orselly, Julien Devémy, Agathe Bouvet-Marchand, Alain Dequidt, Cédric Loubat, Patrice Malfreyt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 234705 (2022)
https://doi.org/10.1063/5.0095872
Published: June 2022
View articletitled, Molecular interactions at the metal–liquid interfaces
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Journal Articles

Estimation of binding rates and affinities from multiensemble Markov models and ligand decoupling

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Yunhui Ge, Vincent A. Voelz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134115 (2022)
https://doi.org/10.1063/5.0088024
Published: April 2022
View articletitled, Estimation of binding rates and affinities from multiensemble Markov models and ligand decoupling
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Journal Articles

Phase behavior and percolation in mixed patchy colloids

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Yiwei Zhu, Walter G. Chapman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 134901 (2021)
https://doi.org/10.1063/5.0039287
Published: April 2021
View articletitled, Phase behavior and percolation in mixed patchy colloids
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Journal Articles

Targeted free energy estimation via learned mappings

FeaturedOpen Access
Peter Wirnsberger, Andrew J. Ballard, George Papamakarios, Stuart Abercrombie, Sébastien Racanière, Alexander Pritzel, Danilo Jimenez Rezende, Charles Blundell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 144112 (2020)
https://doi.org/10.1063/5.0018903
Published: October 2020
View articletitled, Targeted free energy estimation via learned mappings
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Journal Articles

Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian

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Chetan Rupakheti, Guillaume Lamoureux, Alexander D. MacKerell, Jr., Benoît Roux
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 114108 (2020)
https://doi.org/10.1063/5.0019987
Published: September 2020
View articletitled, Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian
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Journal Articles

A fast and high-quality charge model for the next generation general AMBER force field

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Xibing He, Viet H. Man, Wei Yang, Tai-Sung Lee, Junmei Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 114502 (2020)
https://doi.org/10.1063/5.0019056
Published: September 2020
View articletitled, A fast and high-quality charge model for the next generation general AMBER force field
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Includes: Supplementary data
Journal Articles

A potential for molecular simulation of compounds with linear moieties

Open Access
David van der Spoel, Henning Henschel, Paul J. van Maaren, Mohammad M. Ghahremanpour, Luciano T. Costa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 084503 (2020)
https://doi.org/10.1063/5.0015184
Published: August 2020
View articletitled, A potential for molecular simulation of compounds with linear moieties
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Includes: Supplementary data