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Molecular-sized bubbles in a liquid: Free energy of formation beyond the capillarity approximation
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 034110 (2025)
Published: July 2025
Journal Articles
Yifan Tang, Gian Marcello Andolina, Alice Cuzzocrea, Matěj Mezera, P. Bernát Szabó, Zeno Schätzle, Frank Noé, Paolo A. Erdman
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The Journal of Chemical Physics
J. Chem. Phys. 163, 034108 (2025)
Published: July 2025
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Charge regulation effects on colloidal mixture nanoparticles
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The Journal of Chemical Physics
J. Chem. Phys. 163, 034303 (2025)
Published: July 2025
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Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 024125 (2025)
Published: July 2025
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AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 024115 (2025)
Published: July 2025
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Scalable free energy computation of polymers in explicit solvent using TMMC and pre-generated conformation libraries
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The Journal of Chemical Physics
J. Chem. Phys. 163, 014104 (2025)
Published: July 2025
Journal Articles
Mohammadhasan Dinpajooh, Giovanna Ricchiuti, Andrew J. Ritchhart, Tao E. Li, Elias Nakouzi, Sebastian T. Mergelsberg, Venkateshkumar Prabhakaran, Jaehun Chun, Maria L. Sushko
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The Journal of Chemical Physics
J. Chem. Phys. 163, 014502 (2025)
Published: July 2025
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Molecular dynamics study on hydrogen permeation behavior and mechanism in polyethylene type IV hydrogen storage cylinder liner
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The Journal of Chemical Physics
J. Chem. Phys. 162, 234703 (2025)
Published: June 2025
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Scalable quantum simulations of molecular systems via improved optimization of neural quantum states
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The Journal of Chemical Physics
J. Chem. Phys. 162, 224108 (2025)
Published: June 2025
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Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 184702 (2025)
Published: May 2025
Journal Articles
Femtosecond-and-atom-resolved solvation dynamics of a Na+ ion in a helium nanodroplet
Available to PurchaseSimon 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)
Published: May 2025
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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:
The Journal of Chemical Physics
J. Chem. Phys. 162, 164503 (2025)
Published: April 2025
Journal Articles
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 154102 (2025)
Published: April 2025
Journal Articles
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
Available to PurchaseBenjamin 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)
Published: April 2025
Journal Articles
Simulating inverse patchy colloid models
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 144902 (2025)
Published: April 2025
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Accurate electron densities from quantum Monte Carlo calculations using real-space grids
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 134108 (2025)
Published: April 2025
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Electron correlation in benzene: A QMC study of neutral and charged states
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 124307 (2025)
Published: March 2025
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 124304 (2025)
Published: March 2025
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