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Journal Articles

Efficient and scalable electrostatics via spherical grids and treecode summation

Free
Andrew C. Simmonett, Bernard R. Brooks, Thomas A. Darden
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224101 (2025)
https://doi.org/10.1063/5.0264934
Published: June 2025
View articletitled, Efficient and scalable electrostatics via spherical grids and treecode summation
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Journal Articles

A parallel CUDA implementation of the Gauss–Legendre–spherical-t method for electrostatic interactions

Open Access
James E. Gonzales, II, Wonmuk Hwang, Bernard R. Brooks
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 222501 (2025)
https://doi.org/10.1063/5.0264935
Published: June 2025
View articletitled, A parallel CUDA implementation of the Gauss–Legendre–spherical-t method for electrostatic interactions
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Journal Articles

Gauss–Legendre-spherical-t (GLST) cubature-based factorization of long-range electrostatics in simulations

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Wonmuk Hwang, James E. Gonzales, II, Bernard R. Brooks
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224102 (2025)
https://doi.org/10.1063/5.0264936
Published: June 2025
View articletitled, Gauss–Legendre-spherical-t (GLST) cubature-based factorization of long-range electrostatics in simulations
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Journal Articles

From predictors and SHAKE toward unified integration scheme for molecular dynamics

Open Access
Jiří Janek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084103 (2025)
https://doi.org/10.1063/5.0241560
Published: February 2025
View articletitled, From predictors and SHAKE toward unified integration scheme for molecular dynamics
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Journal Articles

Control of probability flow in Markov chain Monte Carlo—Nonreversibility and lifting

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Hidemaro Suwa, Synge Todo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174107 (2024)
https://doi.org/10.1063/5.0233858
Published: November 2024
View articletitled, Control of probability flow in Markov chain Monte Carlo—Nonreversibility and lifting
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Journal Articles

Numerical evaluation of orientation averages and its application to molecular physics

Open Access
Alexander Blech, Raoul M. M. Ebeling, Marec Heger, Christiane P. Koch, Daniel M. Reich
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 131501 (2024)
https://doi.org/10.1063/5.0230569
Published: October 2024
View articletitled, Numerical evaluation of orientation averages and its application to molecular physics
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Journal Articles

GBasis : A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions

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Taewon David Kim, Leila Pujal, Michelle Richer, Maximilian van Zyl, Marco Martínez-González, Alireza Tehrani, Valerii Chuiko, Gabriela Sánchez-Díaz, Wesley Sanchez, William Adams, Xiaomin Huang, Braden D. Kelly, Esteban Vöhringer-Martinez, Toon Verstraelen, Farnaz Heidar-Zadeh, Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 042503 (2024)
https://doi.org/10.1063/5.0216776
Published: July 2024
View articletitled, GBasis : A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions
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Journal Articles

Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations

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K. D. Hammonds, D. M. Heyes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244105 (2024)
https://doi.org/10.1063/5.0207085
Published: June 2024
View articletitled, Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations
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Journal Articles

Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations

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Aditya Kumar, Abhijit Chatterjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204107 (2024)
https://doi.org/10.1063/5.0209343
Published: May 2024
View articletitled, Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations
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Journal Articles

Novel barostat implementation for molecular dynamics

Open Access
Jiří Janek, Jiří Kolafa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184111 (2024)
https://doi.org/10.1063/5.0193281
Published: May 2024
View articletitled, Novel barostat implementation for molecular dynamics
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Journal Articles

The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques

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Qiming Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174116 (2024)
https://doi.org/10.1063/5.0200293
Published: May 2024
View articletitled, The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques
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Journal Articles

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

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

AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansion

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Johannes Tölle, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164108 (2024)
https://doi.org/10.1063/5.0195934
Published: April 2024
View articletitled, AB-G0W0: A practical G0W0 method without frequency integration based on an auxiliary boson expansion
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Journal Articles

The tale of HORTON: Lessons learned in a decade of scientific software development

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Matthew Chan, Toon Verstraelen, Alireza Tehrani, Michelle Richer, Xiaotian Derrick Yang, Taewon David Kim, Esteban Vöhringer-Martinez, Farnaz Heidar-Zadeh, Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 162501 (2024)
https://doi.org/10.1063/5.0196638
Published: April 2024
View articletitled, The tale of HORTON: Lessons learned in a decade of scientific software development
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Journal Articles

Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics

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Jingjing Zheng, Michael J. Frisch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144111 (2024)
https://doi.org/10.1063/5.0196634
Published: April 2024
View articletitled, Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics
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Journal Articles

Insights into elastic properties of coarse-grained DNA models: q-stiffness of cgDNA vs cgDNA+

Editor’s PickAvailable to Purchase
Wout Laeremans, Midas Segers, Aderik Voorspoels, Enrico Carlon, Jef Hooyberghs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144105 (2024)
https://doi.org/10.1063/5.0197053
Published: April 2024
View articletitled, Insights into elastic properties of coarse-grained DNA models: q-stiffness of cgDNA vs cgDNA+
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Journal Articles

Rapid simulation of two-dimensional spectra with correlated anisotropic dimensions

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Deepansh J. Srivastava, Jay H. Baltisberger, Philip J. Grandinetti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134104 (2024)
https://doi.org/10.1063/5.0200042
Published: April 2024
View articletitled, Rapid simulation of two-dimensional spectra with correlated anisotropic dimensions
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Includes: Supplementary data
Journal Articles

Transferability of atomic energies from alchemical decomposition

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Michael J. Sahre, Guido Falk von Rudorff, Philipp Marquetand, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054106 (2024)
https://doi.org/10.1063/5.0187298
Published: February 2024
View articletitled, Transferability of atomic energies from alchemical decomposition
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Includes: Supplementary data
Journal Articles

Sampling the reciprocal Coulomb potential in finite anisotropic cells

Editor’s PickOpen Access
Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd, Andreas Grüneis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 051101 (2024)
https://doi.org/10.1063/5.0182729
Published: February 2024
View articletitled, Sampling the reciprocal Coulomb potential in finite anisotropic cells
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Includes: Supplementary data
Journal Articles

Nested gausslet basis sets

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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 articletitled, Nested gausslet basis sets
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