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Journal Articles

More considerations about the symmetry of the stress tensor of fluids

Ji Luo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044112 (2024)
https://doi.org/10.1063/5.0210717
Published: July 2024
View article titled, More considerations about the symmetry of the stress tensor of fluids
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Journal Articles

Grid : A Python library for molecular integration, interpolation, differentiation, and more

Alireza Tehrani, Xiaotian Derrick Yang, Marco Martínez-González, Leila Pujal, Raymundo Hernández-Esparza, Matthew Chan, Esteban Vöhringer-Martinez, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 172503 (2024)
https://doi.org/10.1063/5.0202240
Published: May 2024
View article titled, Grid : A Python library for molecular integration, interpolation, differentiation, and more
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Journal Articles

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114103 (2024)
https://doi.org/10.1063/5.0192465
Published: March 2024
View article titled, Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom
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Journal Articles

Reaction coordinate flows for model reduction of molecular kinetics

Editor’s Pick
Hao Wu, Frank Noé
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044109 (2024)
https://doi.org/10.1063/5.0176078
Published: January 2024
View article titled, Reaction coordinate flows for model reduction of molecular kinetics
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Journal Articles

Determining internal coordinate sets for optimal representation of molecular vibration

Kemal Oenen, Dennis F. Dinu, Klaus R. Liedl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014104 (2024)
https://doi.org/10.1063/5.0180657
Published: January 2024
View article titled, Determining internal coordinate sets for optimal representation of molecular vibration
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Includes: Supplementary data
Journal Articles

Nested gausslet basis sets

Steven R. White, Michael J. Lindsey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234112 (2023)
https://doi.org/10.1063/5.0180092
Published: December 2023
View article titled, Nested gausslet basis sets
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Journal Articles

Erratum: “Geometry optimization made simple with explicit translation and rotation coordinates” [J. Chem. Phys. 144, 214108 (2016)]

Lee-Ping Wang, Chenchen Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 019901 (2022)
https://doi.org/10.1063/5.0102029
Published: July 2022
View article titled, Erratum: “Geometry optimization made simple with explicit translation and rotation coordinates” [J. Chem. Phys. 144, 214108 (2016)]
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Journal Articles

Geometry optimization speedup through a geodesic approach to internal coordinates

Eric D. Hermes, Khachik Sargsyan, Habib N. Najm, Judit Zádor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 094105 (2021)
https://doi.org/10.1063/5.0060146
Published: September 2021
View article titled, Geometry optimization speedup through a geodesic approach to internal coordinates
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Includes: Supplementary data
Journal Articles

Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling

Editor’s Pick
Alexander E. Doran, So Hirata
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 104112 (2020)
https://doi.org/10.1063/5.0020583
Published: September 2020
View article titled, Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling
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Includes: Supplementary data
Journal Articles

Derivation of ρ -dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

Dominika Viglaska, Michael Rey, Andrei V. Nikitin, Vladimir G. Tyuterev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 084102 (2020)
https://doi.org/10.1063/5.0016365
Published: August 2020
View article titled, Derivation of ρ -dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism
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Journal Articles

Examining the order-of-limits problem and lattice constant performance of the Tao–Mo functional

James W. Furness, Niladri Sengupta, Jinliang Ning, Adrienn Ruzsinszky, Jianwei Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 244112 (2020)
https://doi.org/10.1063/5.0008014
Published: June 2020
View article titled, Examining the order-of-limits problem and lattice constant performance of the Tao–Mo functional
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Journal Articles

Derivation of the Derjaguin approximation for the case of inhomogeneous solvents

Editor’s Pick
Håkan Wennerström, Joakim Stenhammar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 234704 (2020)
https://doi.org/10.1063/5.0011446
Published: June 2020
View article titled, Derivation of the Derjaguin approximation for the case of inhomogeneous solvents
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Journal Articles

Single-spin vector analysis of strongly coupled nuclei in TOCSY NMR experiments

Anders B. Nielsen, Michael Ryan Hansen, Jørgen Ellegaard Andersen, Thomas Vosegaard
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 134117 (2019)
https://doi.org/10.1063/1.5123046
Published: October 2019
View article titled, Single-spin vector analysis of strongly coupled nuclei in TOCSY NMR experiments
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Includes: Supplementary data
Journal Articles

Neural-network potential energy surface with small database and high precision: A benchmark of the H + H2 system

Qingfei Song, Qiuyu Zhang, Qingyong Meng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 114302 (2019)
https://doi.org/10.1063/1.5118692
Published: September 2019
View article titled, Neural-network potential energy surface with small database and high precision: A benchmark of the H + H<sub>2</sub> system
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Includes: Supplementary data
Journal Articles

Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements

Xiao-Long Zhang, Yong-Tao Ma, Yu Zhai, Hui Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 074301 (2019)
https://doi.org/10.1063/1.5115496
Published: August 2019
View article titled, Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements
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Journal Articles

Quantitative determination of the nonlinear bulk and surface response from alpha-quartz using phase sensitive SFG spectroscopy

Scilight
Martin Thämer, Tobias Garling, R. Kramer Campen, Martin Wolf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 064707 (2019)
https://doi.org/10.1063/1.5109868
Published: August 2019
View article titled, Quantitative determination of the nonlinear bulk and surface response from alpha-quartz using phase sensitive SFG spectroscopy
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Includes: Supplementary data
Journal Articles

Group-theoretical formulation of an Eckart-frame kinetic energy operator in curvilinear coordinates for polyatomic molecules

Michael Rey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 024101 (2019)
https://doi.org/10.1063/1.5109482
Published: July 2019
View article titled, Group-theoretical formulation of an Eckart-frame kinetic energy operator in curvilinear coordinates for polyatomic molecules
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Journal Articles

Steady-state flux of diffusing particles to a rough boundary formed by absorbing spikes periodically protruding from a reflecting base

Alexei T. Skvortsov, Alexander M. Berezhkovskii, Leonardo Dagdug
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 194109 (2019)
https://doi.org/10.1063/1.5088725
Published: May 2019
View article titled, Steady-state flux of diffusing particles to a rough boundary formed by absorbing spikes periodically protruding from a reflecting base
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Journal Articles

Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of cis, trans, and as-C2H2D2 isotopomers

Dominika Viglaska, Michael Rey, Andrei V. Nikitin, Vladimir G. Tyuterev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 194303 (2019)
https://doi.org/10.1063/1.5096883
Published: May 2019
View article titled, Symmetry effects in rotationally resolved spectra of bi-deuterated ethylene: Theoretical line intensities of <em>cis</em>, <em>trans</em>, and <em>as</em>-C<sub>2</sub>H<sub>2</sub>D<sub>2</sub> isotopomers
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Journal Articles

A preconditioning scheme for minimum energy path finding methods

Stela Makri, Christoph Ortner, James R. Kermode
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 094109 (2019)
https://doi.org/10.1063/1.5064465
Published: March 2019
View article titled, A preconditioning scheme for minimum energy path finding methods
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