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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

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 articletitled, 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 Articles

Transition path and interface sampling of stochastic Schrödinger dynamics

Robson Christie, Peter G. Bolhuis, David T. Limmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114120 (2025)
https://doi.org/10.1063/5.0246727
Published: March 2025
View articletitled, Transition path and interface sampling of stochastic Schrödinger dynamics
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Journal Articles

State-to-state integral cross sections for the Cl + CHD3 (vCH = 0,1) → HCl + CD3 reactions

Shu Liu, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074307 (2025)
https://doi.org/10.1063/5.0256166
Published: February 2025
View articletitled, State-to-state integral cross sections for the Cl + CHD3 (vCH = 0,1) → HCl + CD3 reactions
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Journal Articles

Freezing, melting, and the onset of glassiness in binary mixtures

Daniele Coslovich, Leonardo Galliano, Lorenzo Costigliola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 061102 (2025)
https://doi.org/10.1063/5.0252877
Published: February 2025
View articletitled, Freezing, melting, and the onset of glassiness in binary mixtures
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Journal Articles

The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies

Magnus Bukhave Johansen, Andreas Erbs Hillers-Bendtsen, Hector H. Corzo, Ashleigh Barnes, Kurt V. Mikkelsen, Dmytro Bykov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034119 (2025)
https://doi.org/10.1063/5.0228963
Published: January 2025
View articletitled, The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies
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Journal Articles

Models to predict configurational adiabats of Lennard-Jones fluids and their transport coefficients

D. M. Heyes, D. Dini, S. Pieprzyk, A. C. Brańka, L. Costigliola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084502 (2024)
https://doi.org/10.1063/5.0225650
Published: August 2024
View articletitled, Models to predict configurational adiabats of Lennard-Jones fluids and their transport coefficients
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Journal Articles

SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem

M. Gunde, N. Salles, L. Grisanti, L. Martin-Samos, A. Hemeryck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 062503 (2024)
https://doi.org/10.1063/5.0215689
Published: August 2024
View articletitled, SOFI: Finding point group symmetries in atomic clusters as finding the set of degenerate solutions in a shape-matching problem
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Journal Articles

Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction

Zhao Tu, Jiaqi Li, Mingjuan Yang, Yizhuo Chen, Yan Wang, Hongwei Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034304 (2024)
https://doi.org/10.1063/5.0216562
Published: July 2024
View articletitled, Accurate ab initio based potential energy surface and kinetics of the Cl + NH3 → HCl + NH2 reaction
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Journal Articles

Exactly solvable Hamiltonian fragments obtained from a direct sum of Lie algebras

Smik Patel, Artur F. Izmaylov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194107 (2024)
https://doi.org/10.1063/5.0207195
Published: May 2024
View articletitled, Exactly solvable Hamiltonian fragments obtained from a direct sum of Lie algebras
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Journal Articles

Quantum study of the C H 3 + photodissociation in full-dimensional neural network potential energy surfaces

Pablo del Mazo-Sevillano, Alfredo Aguado, Javier R. Goicoechea, Octavio Roncero
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184307 (2024)
https://doi.org/10.1063/5.0206895
Published: May 2024
View articletitled, Quantum study of the C H 3 + photodissociation in full-dimensional neural network potential energy surfaces
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Includes: Supplementary data
Journal Articles

Freezing density scaling of transport coefficients in the Weeks–Chandler–Andersen fluid

S. A. Khrapak, A. G. Khrapak
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134504 (2024)
https://doi.org/10.1063/5.0199310
Published: April 2024
View articletitled, Freezing density scaling of transport coefficients in the Weeks–Chandler–Andersen fluid
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Journal Articles

Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies

Alexander Sikorski, Amir Niknejad, Marcus Weber, Luca Donati
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104112 (2024)
https://doi.org/10.1063/5.0187792
Published: March 2024
View articletitled, Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies
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Journal Articles

Influence of repulsion on entropy scaling and density scaling of monatomic fluids

Denis Saric, Ian H. Bell, Gabriela Guevara-Carrion, Jadran Vrabec
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104503 (2024)
https://doi.org/10.1063/5.0196592
Published: March 2024
View articletitled, Influence of repulsion on entropy scaling and density scaling of monatomic fluids
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Includes: Supplementary data
Journal Articles

Invariant dynamics in a united-atom model of an ionic liquid

Peter A. Knudsen, David M. Heyes, Kristine Niss, Daniele Dini, Nicholas P. Bailey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034503 (2024)
https://doi.org/10.1063/5.0177373
Published: January 2024
View articletitled, Invariant dynamics in a united-atom model of an ionic liquid
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Includes: Supplementary data
Journal Articles

Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines

Jeppe C. Dyre, Ulf R. Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164504 (2023)
https://doi.org/10.1063/5.0147416
Published: April 2023
View articletitled, Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines
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Journal Articles

Enantio-specific state transfer of chiral molecules through enantio-selective shortcut-to-adiabaticity paths

Jian-Jian Cheng, Chong Ye, Yong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164303 (2023)
https://doi.org/10.1063/5.0144743
Published: April 2023
View articletitled, Enantio-specific state transfer of chiral molecules through enantio-selective shortcut-to-adiabaticity paths
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Journal Articles

The origin of the density scaling exponent for polyatomic molecules and the estimation of its value from the liquid structure

F. Kaśkosz, K. Koperwas, A. Grzybowski, M. Paluch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144503 (2023)
https://doi.org/10.1063/5.0141975
Published: April 2023
View articletitled, The origin of the density scaling exponent for polyatomic molecules and the estimation of its value from the liquid structure
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Journal Articles

Machine learning and polymer self-consistent field theory in two spatial dimensions

Yao Xuan, Kris T. Delaney, Hector D. Ceniceros, Glenn H. Fredrickson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144103 (2023)
https://doi.org/10.1063/5.0142608
Published: April 2023
View articletitled, Machine learning and polymer self-consistent field theory in two spatial dimensions
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Journal Articles

Purcell-induced suppression of superradiance for molecular overlayers on noble atom surfaces

Johannes Fiedler, Kristian Berland, Stefan Yoshi Buhmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194111 (2022)
https://doi.org/10.1063/5.0106503
Published: November 2022
View articletitled, Purcell-induced suppression of superradiance for molecular overlayers on noble atom surfaces
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Journal Articles

Detailed dynamics of discrete Gaussian semiflexible chains with arbitrary stiffness along the contour

Andrés R. Tejedor, Jaime R. Tejedor, Jorge Ramírez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164904 (2022)
https://doi.org/10.1063/5.0112951
Published: October 2022
View articletitled, Detailed dynamics of discrete Gaussian semiflexible chains with arbitrary stiffness along the contour
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Includes: Supplementary data