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Journal Articles

Preliminary investigation on the implementation of an artificial synapse using TaOx-based memristor with thermally oxidized active layer

Juri Kim, Yongjin Park, Jung-Kyu Lee, Sungjun Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214711 (2023)
https://doi.org/10.1063/5.0182699
Published: December 2023
View article titled, Preliminary investigation on the implementation of an artificial synapse using TaO<sub>x</sub>-based memristor with thermally oxidized active layer
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Includes: Supplementary data
Journal Articles

Drive-specific selection in multistable mechanical networks

Hridesh Kedia, Deng Pan, Jean-Jacques Slotine, Jeremy L. England
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214106 (2023)
https://doi.org/10.1063/5.0171993
Published: December 2023
View article titled, Drive-specific selection in multistable mechanical networks
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Includes: Supplementary data
Journal Articles

The prediction of dynamical quantities in granular avalanches based on graph neural networks

Ling Zhang, Jianfeng Chen, Hang Zhang, Duan Huang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214901 (2023)
https://doi.org/10.1063/5.0172022
Published: December 2023
View article titled, The prediction of dynamical quantities in granular avalanches based on graph neural networks
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Includes: Supplementary data
Journal Articles

A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation

Sergei Manzhos, Manabu Ihara
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 211103 (2023)
https://doi.org/10.1063/5.0182373
Published: December 2023
View article titled, A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation
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Includes: Supplementary data
Journal Articles

Microstructure evolution under thermo-mechanical operating of rocksalt-structure TiN via neural network potential

Fangyu Guo, Bo Chen, Qiyu Zeng, Xiaoxiang Yu, Kaiguo Chen, Dongdong Kang, Yong Du, Jianhua Wu, Jiayu Dai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204702 (2023)
https://doi.org/10.1063/5.0171528
Published: November 2023
View article titled, Microstructure evolution under thermo-mechanical operating of rocksalt-structure TiN via neural network potential
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Journal Articles

Variational principle to regularize machine-learned density functionals: The non-interacting kinetic-energy functional

Pablo del Mazo-Sevillano, Jan Hermann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194107 (2023)
https://doi.org/10.1063/5.0166432
Published: November 2023
View article titled, Variational principle to regularize machine-learned density functionals: The non-interacting kinetic-energy functional
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Includes: Supplementary data
Journal Articles

Quantum and classical molecular dynamics for H atom scattering from graphene

Lei Shi, Markus Schröder, Hans-Dieter Meyer, Daniel Peláez, Alec M. Wodtke, Kai Golibrzuch, Anna-Maria Schönemann, Alexander Kandratsenka, Fabien Gatti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194102 (2023)
https://doi.org/10.1063/5.0176655
Published: November 2023
View article titled, Quantum and classical molecular dynamics for H atom scattering from graphene
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Journal Articles

The relationship between activated H2 bond length and adsorption distance on MXenes identified with graph neural network and resonating valence bond theory

Jiewei Cheng, Tingwei Li, Yongyi Wang, Ahmed H. Ati, Qiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 191101 (2023)
https://doi.org/10.1063/5.0169430
Published: November 2023
View article titled, The relationship between activated H<sub>2</sub> bond length and adsorption distance on MXenes identified with graph neural network and resonating valence bond theory
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Includes: Supplementary data
Journal Articles

From ab initio to continuum: Linking multiple scales using deep-learned forces

Haiyi Wu, Chenxing Liang, Jinu Jeong, N. R. Aluru
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184108 (2023)
https://doi.org/10.1063/5.0166927
Published: November 2023
View article titled, From <em>ab initio</em> to continuum: Linking multiple scales using deep-learned forces
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Includes: Supplementary data
Journal Articles

Stress and heat flux via automatic differentiation

Marcel F. Langer, J. Thorben Frank, Florian Knoop
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174105 (2023)
https://doi.org/10.1063/5.0155760
Published: November 2023
View article titled, Stress and heat flux via automatic differentiation
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Includes: Supplementary data
Journal Articles

Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach

Fujie Tang, Kefeng Shi, Xifan Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174501 (2023)
https://doi.org/10.1063/5.0167999
Published: November 2023
View article titled, Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach
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Journal Articles

KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory

R. Remme, T. Kaczun, M. Scheurer, A. Dreuw, F. A. Hamprecht
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144113 (2023)
https://doi.org/10.1063/5.0158275
Published: October 2023
View article titled, KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
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Journal Articles

Developments and further applications of ephemeral data derived potentials

Pascal T. Salzbrenner, Se Hun Joo, Lewis J. Conway, Peter I. C. Cooke, Bonan Zhu, Milosz P. Matraszek, William C. Witt, Chris J. Pickard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144801 (2023)
https://doi.org/10.1063/5.0158710
Published: October 2023
View article titled, Developments and further applications of ephemeral data derived potentials
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Journal Articles

Molecular dynamics-driven global potential energy surfaces: Application to the AlF dimer

Xiangyue Liu, Weiqi Wang, Jesús Pérez-Ríos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144103 (2023)
https://doi.org/10.1063/5.0169080
Published: October 2023
View article titled, Molecular dynamics-driven global potential energy surfaces: Application to the AlF dimer
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Journal Articles

First-principles molten salt phase diagrams through thermodynamic integration

Tanooj Shah, Kamron Fazel, Jie Lian, Liping Huang, Yunfeng Shi, Ravishankar Sundararaman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124502 (2023)
https://doi.org/10.1063/5.0164824
Published: September 2023
View article titled, First-principles molten salt phase diagrams through thermodynamic integration
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Includes: Supplementary data
Journal Articles

How to train a neural network potential

Alea Miako Tokita, Jörg Behler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 121501 (2023)
https://doi.org/10.1063/5.0160326
Published: September 2023
View article titled, How to train a neural network potential
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Includes: Supplementary data
Journal Articles

Neural network learned Pauli potential for the advancement of orbital-free density functional theory

Aparna Gangwar, Satya S. Bulusu, Arup Banerjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 124114 (2023)
https://doi.org/10.1063/5.0165524
Published: September 2023
View article titled, Neural network learned Pauli potential for the advancement of orbital-free density functional theory
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Includes: Supplementary data
Journal Articles

Toward a structural identification of metastable molecular conformations

Simon Lemcke, Jörn H. Appeldorn, Michael Wand, Thomas Speck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114105 (2023)
https://doi.org/10.1063/5.0164145
Published: September 2023
View article titled, Toward a structural identification of metastable molecular conformations
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Includes: Supplementary data
Journal Articles

Elucidating the water–anatase TiO2(101) interface structure using infrared signatures and molecular dynamics

Christopher R. O’Connor, Marcos F. Calegari Andrade, Annabella Selloni, Greg A. Kimmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104707 (2023)
https://doi.org/10.1063/5.0161895
Published: September 2023
View article titled, Elucidating the water–anatase TiO<sub>2</sub>(101) interface structure using infrared signatures and molecular dynamics
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Includes: Supplementary data
Journal Articles

DeepQMC: An open-source software suite for variational optimization of deep-learning molecular wave functions

Z. Schätzle, P. B. Szabó, M. Mezera, J. Hermann, F. Noé
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094108 (2023)
https://doi.org/10.1063/5.0157512
Published: September 2023
View article titled, DeepQMC: An open-source software suite for variational optimization of deep-learning molecular wave functions
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