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Journal Articles

Molecular-sized bubbles in a liquid: Free energy of formation beyond the capillarity approximation

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Joël Puibasset
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034110 (2025)
https://doi.org/10.1063/5.0272545
Published: July 2025
View article titled, Molecular-sized bubbles in a liquid: Free energy of formation beyond the capillarity approximation
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Journal Articles

Deep quantum Monte Carlo approach for polaritonic chemistry

Editor’s PickOpen Access
Yifan Tang, Gian Marcello Andolina, Alice Cuzzocrea, Matěj Mezera, P. Bernát Szabó, Zeno Schätzle, Frank Noé, Paolo A. Erdman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034108 (2025)
https://doi.org/10.1063/5.0272805
Published: July 2025
View article titled, Deep quantum Monte Carlo approach for polaritonic chemistry
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Journal Articles

Charge regulation effects on colloidal mixture nanoparticles

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Leticia López-Flores, Monica Olvera de la Cruz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034303 (2025)
https://doi.org/10.1063/5.0277107
Published: July 2025
View article titled, Charge regulation effects on colloidal mixture nanoparticles
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Journal Articles

Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors

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Geoffrey R. Weal, Maryam Nurhuda, Justin M. Hodgkiss, Paul A. Hume, Daniel M. Packwood
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024125 (2025)
https://doi.org/10.1063/5.0273675
Published: July 2025
View article titled, Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors
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Journal Articles

AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies

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Sandip Mandal, Khadka B. Chhetri, Yun Hee Jang, Yves Lansac, Prabal K. Maiti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024115 (2025)
https://doi.org/10.1063/5.0272245
Published: July 2025
View article titled, AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies
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Journal Articles

Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations

Open Access
Stuart Shepard, Anthony Scemama, Saverio Moroni, Claudia Filippi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024119 (2025)
https://doi.org/10.1063/5.0272733
Published: July 2025
View article titled, Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
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Journal Articles

Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries

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Monika Narayan Angwani, Kaustubh Rane
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014104 (2025)
https://doi.org/10.1063/5.0271346
Published: July 2025
View article titled, Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries
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Journal Articles

Magnetic interactions between nanoscale domains in liquids

Open Access
Mohammadhasan Dinpajooh, Giovanna Ricchiuti, Andrew J. Ritchhart, Tao E. Li, Elias Nakouzi, Sebastian T. Mergelsberg, Venkateshkumar Prabhakaran, Jaehun Chun, Maria L. Sushko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014502 (2025)
https://doi.org/10.1063/5.0260005
Published: July 2025
View article titled, Magnetic interactions between nanoscale domains in liquids
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Journal Articles

Molecular dynamics study on hydrogen permeation behavior and mechanism in polyethylene type IV hydrogen storage cylinder liner

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Wenjie Mou, Gongman He, Chilou Zhou, Bing Gan, Yaling Liu, Shuaishuai Shi, Minglei Xia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234703 (2025)
https://doi.org/10.1063/5.0273012
Published: June 2025
View article titled, Molecular dynamics study on hydrogen permeation behavior and mechanism in polyethylene type IV hydrogen storage cylinder liner
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Journal Articles

Scalable quantum simulations of molecular systems via improved optimization of neural quantum states

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Guang-Ze Zhang, Jia-Cheng Huang, Lian-Wei Ye, Jun Li, Han-Shi Hu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224108 (2025)
https://doi.org/10.1063/5.0269200
Published: June 2025
View article titled, Scalable quantum simulations of molecular systems via improved optimization of neural quantum states
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Journal Articles

Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility

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Sanyam, Anirban Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184702 (2025)
https://doi.org/10.1063/5.0265890
Published: May 2025
View article titled, Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility
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Journal Articles

Femtosecond-and-atom-resolved solvation dynamics of a Na+ ion in a helium nanodroplet

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Simon H. Albrechtsen, Jeppe K. Christensen, Christian E. Petersen, Constant A. Schouder, Pedro Javier Carchi-Villalta, Iker Sánchez-Pérez, Massimiliano Bartolomei, Tomás González-Lezana, Fernando Pirani, Henrik Stapelfeldt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174309 (2025)
https://doi.org/10.1063/5.0260588
Published: May 2025
View article titled, Femtosecond-and-atom-resolved solvation dynamics of a Na+ ion in a helium nanodroplet
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Journal Articles

Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces

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Alexander Ibrahim, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164503 (2025)
https://doi.org/10.1063/5.0268558
Published: April 2025
View article titled, Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
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Journal Articles

Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −

Open Access
Victor P. Vysotskiy, Ulf Ryde
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 165101 (2025)
https://doi.org/10.1063/5.0261086
Published: April 2025
View article titled, Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
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Journal Articles

Computational analysis of the spatial distributions of low-energy electrons generated via water photolysis and photoinjection into electrodes in water

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Takeshi Kai, Tomohiro Toigawa, Yusuke Matsuya, Yuho Hirata, Hidetsugu Tsuchida, Akinari Yokoya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154102 (2025)
https://doi.org/10.1063/5.0252783
Published: April 2025
View article titled, Computational analysis of the spatial distributions of low-energy electrons generated via water photolysis and photoinjection into electrodes in water
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Journal Articles

Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset

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Benjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani, Angelos Michaelides, Dario Alfè, Andrea Zen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144107 (2025)
https://doi.org/10.1063/5.0254021
Published: April 2025
View article titled, Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
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Journal Articles

Simulating inverse patchy colloid models

Open Access
Daniele Notarmuzi, Silvano Ferrari, Emanuele Locatelli, Emanuela Bianchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144902 (2025)
https://doi.org/10.1063/5.0259637
Published: April 2025
View article titled, Simulating inverse patchy colloid models
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Journal Articles

Accurate electron densities from quantum Monte Carlo calculations using real-space grids

Open Access
Alexander Kaiser, Stephan Kümmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134108 (2025)
https://doi.org/10.1063/5.0250838
Published: April 2025
View article titled, Accurate electron densities from quantum Monte Carlo calculations using real-space grids
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Journal Articles

Electron correlation in benzene: A QMC study of neutral and charged states

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Edson Rodrigues de Oliveira, Renato Pessoa, Ladir Cândido
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124307 (2025)
https://doi.org/10.1063/5.0244421
Published: March 2025
View article titled, Electron correlation in benzene: A QMC study of neutral and charged states
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Journal Articles

Applying the active learning strategy to the construction of full-dimensional neural network potential energy surfaces: Critical tests in H2O–He spectroscopic calculation

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You Li, Xiao-Long Zhang, Hui Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124304 (2025)
https://doi.org/10.1063/5.0263653
Published: March 2025
View article titled, Applying the active learning strategy to the construction of full-dimensional neural network potential energy surfaces: Critical tests in H2O–He spectroscopic calculation
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