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Journal Articles

Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions

Jonathan T. Willman, Romain Perriot, Christopher Ticknor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144316 (2025)
https://doi.org/10.1063/5.0252373
Published: April 2025
View articletitled, Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions
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Journal Articles

Smart navigation through a rotating barrier: Deep reinforcement learning with application to size-based separation of active microagents

Mohammad Hossein Masoudi, Ali Naji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144904 (2025)
https://doi.org/10.1063/5.0269792
Published: April 2025
View articletitled, Smart navigation through a rotating barrier: Deep reinforcement learning with application to size-based separation of active microagents
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Journal Articles

Fast and flexible long-range models for atomistic machine learning

Philip Loche, Kevin K. Huguenin-Dumittan, Melika Honarmand, Qianjun Xu, Egor Rumiantsev, Wei Bin How, Marcel F. Langer, Michele Ceriotti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 142501 (2025)
https://doi.org/10.1063/5.0251713
Published: April 2025
View articletitled, Fast and flexible long-range models for atomistic machine learning
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Journal Articles

How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons

Yair Davidson, Aviad Philipp, Sabyasachi Chakraborty, Alex M. Bronstein, Renana Gershoni-Poranne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144101 (2025)
https://doi.org/10.1063/5.0257558
Published: April 2025
View articletitled, How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons
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Journal Articles

Enhancing the prediction of TADF emitter properties using Δ-machine learning: A hybrid semi-empirical and deep tensor neural network approach

Nikhitha R., Anirban Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144103 (2025)
https://doi.org/10.1063/5.0263384
Published: April 2025
View articletitled, Enhancing the prediction of TADF emitter properties using Δ-machine learning: A hybrid semi-empirical and deep tensor neural network approach
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Journal Articles

Machine-learnt potential highlights melting and freezing of aluminum nanoparticles

Davide Alimonti, Francesca Baletto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144302 (2025)
https://doi.org/10.1063/5.0253649
Published: April 2025
View articletitled, Machine-learnt potential highlights melting and freezing of aluminum nanoparticles
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Journal Articles

Prediction of adsorption energies of CmHnOp (m ≤ 2, n ≤ 6, p ≤ 2) on transition metals and alloys with machine learning methods

Hong Zhu, Hui Guo, Zhi-Hui Liu, Zhao-Xu Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134705 (2025)
https://doi.org/10.1063/5.0256411
Published: April 2025
View articletitled, Prediction of adsorption energies of CmHnOp (m ≤ 2, n ≤ 6, p ≤ 2) on transition metals and alloys with machine learning methods
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Journal Articles

Erratum: “Inference of Onsager coefficient from microscopic simulations by machine learning” [J. Chem. Phys. 162, 034901 (2025)]

Kaihua Zhang, Shuanhu Qi, Yongzhi Ren, Jiajia Zhou, Ying Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 129902 (2025)
https://doi.org/10.1063/5.0266496
Published: March 2025
View articletitled, Erratum: “Inference of Onsager coefficient from microscopic simulations by machine learning” [J. Chem. Phys. 162, 034901 (2025)]
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Journal Articles

Solvation free energies from neural thermodynamic integration

Editor’s Pick
Bálint Máté, François Fleuret, Tristan Bereau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124107 (2025)
https://doi.org/10.1063/5.0251736
Published: March 2025
View articletitled, Solvation free energies from neural thermodynamic integration
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Journal Articles

Iterative charge equilibration for fourth-generation high-dimensional neural network potentials

Emir Kocer, Andreas Singraber, Jonas A. Finkler, Philipp Misof, Tsz Wai Ko, Christoph Dellago, Jörg Behler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124106 (2025)
https://doi.org/10.1063/5.0252566
Published: March 2025
View articletitled, Iterative charge equilibration for fourth-generation high-dimensional neural network potentials
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Journal Articles

Slow dynamical modes from static averages

Editor’s Pick
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

Thermal conductivity of the layered titanate K0.8Li0.27Ti1.73O4 explored by a deep learning interatomic potential

Yan Gao, Xinshuo Wang, Huiyu Yuan, Haiyan Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124702 (2025)
https://doi.org/10.1063/5.0255515
Published: March 2025
View articletitled, Thermal conductivity of the layered titanate K0.8Li0.27Ti1.73O4 explored by a deep learning interatomic potential
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Journal Articles

Efficient exploration of reaction pathways using reaction databases and active learning

Domantas Kuryla, Gábor Csányi, Adri C. T. van Duin, Angelos Michaelides
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114122 (2025)
https://doi.org/10.1063/5.0235715
Published: March 2025
View articletitled, Efficient exploration of reaction pathways using reaction databases and active learning
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Journal Articles

Pressure-induced structural and dielectric changes in liquid water at room temperature

Yizhi Song, Xifan Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114508 (2025)
https://doi.org/10.1063/5.0247114
Published: March 2025
View articletitled, Pressure-induced structural and dielectric changes in liquid water at room temperature
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Journal Articles

Molecular structures with spectroscopic accuracy at DFT cost by the templating synthon approach and the PCS141 database

Federico Lazzari, Silvia Di Grande, Luigi Crisci, Marco Mendolicchio, Vincenzo Barone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114310 (2025)
https://doi.org/10.1063/5.0255564
Published: March 2025
View articletitled, Molecular structures with spectroscopic accuracy at DFT cost by the templating synthon approach and the PCS141 database
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Journal Articles

The many faces of vibrational energy relaxation in N2(v) + O(1D) collisions: Dynamics on 1Π and 1Δ potential energy surfaces

Qizhen Hong, Massimiliano Bartolomei, Fernando Pirani, Quanhua Sun, Cecilia Coletti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114308 (2025)
https://doi.org/10.1063/5.0255380
Published: March 2025
View articletitled, The many faces of vibrational energy relaxation in N2(v) + O(1D) collisions: Dynamics on 1Π and 1Δ potential energy surfaces
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Journal Articles

An ab initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of FOX-7

Yinhua Ma, Nan Wang, Zhiyang Chen, Li Zhao, Runze Liu, Danna Song, Huaxin Liu, Jianyong Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114705 (2025)
https://doi.org/10.1063/5.0256140
Published: March 2025
View articletitled, An ab initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of FOX-7
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Journal Articles

Multidimensional high-throughput screening for mixed perovskite materials with machine learning

Chengbing Chen, Jianrong Xiao, Zhiyong Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114101 (2025)
https://doi.org/10.1063/5.0251300
Published: March 2025
View articletitled, Multidimensional high-throughput screening for mixed perovskite materials with machine learning
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Journal Articles

Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence

Hindol Chatterjee, Pallab Dutta, Martin Zacharias, Neelanjana Sengupta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104110 (2025)
https://doi.org/10.1063/5.0250082
Published: March 2025
View articletitled, Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence
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Journal Articles

Evidence and origin of anomalous diffusion of Ag+ ion in amorphous silica: A molecular dynamics study with neural network interatomic potentials

Salomé Trillot, Nathalie Tarrat, Nicolas Combe, Patrizio Benzo, Caroline Bonafos, Magali Benoit
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104701 (2025)
https://doi.org/10.1063/5.0251120
Published: March 2025
View articletitled, Evidence and origin of anomalous diffusion of Ag+ ion in amorphous silica: A molecular dynamics study with neural network interatomic potentials
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