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Journal Articles

Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function

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Andreas Erbs Hillers-Bendtsen, Magnus Bukhave Johansen, Theo Juncker von Buchwald, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen, Trygve Helgaker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024114 (2025)
https://doi.org/10.1063/5.0236908
Published: January 2025
View articletitled, Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function
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3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors

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Andrey Asadchev, Edward F. Valeev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244109 (2024)
https://doi.org/10.1063/5.0217001
Published: June 2024
View articletitled, 3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
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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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Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians

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Jacques K. Desmarais, Alessandro De Frenza, Alessandro Erba
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 154103 (2023)
https://doi.org/10.1063/5.0144841
Published: April 2023
View articletitled, Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians
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Includes: Supplementary data
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An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screening

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Felix Zeller, Eric Berquist, Evgeny Epifanovsky, Tim Neudecker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184802 (2022)
https://doi.org/10.1063/5.0124067
Published: November 2022
View articletitled, An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screening
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Includes: Supplementary data
Journal Articles

Explicit phenomenological solutions for magnetization exposed to an arbitrary NMR diffusion steady state pulse sequence

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Anthony M. Lee, Timothy Stait-Gardner, William S. Price
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 144204 (2021)
https://doi.org/10.1063/5.0062190
Published: October 2021
View articletitled, Explicit phenomenological solutions for magnetization exposed to an arbitrary NMR diffusion steady state pulse sequence
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Includes: Supplementary data
Journal Articles

Optimizing two-electron repulsion integral calculations with McMurchie–Davidson method on graphic processing unit

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Yingqi Tian, Bingbing Suo, Yingjin Ma, Zhong Jin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 034112 (2021)
https://doi.org/10.1063/5.0052105
Published: July 2021
View articletitled, Optimizing two-electron repulsion integral calculations with McMurchie–Davidson method on graphic processing unit
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Includes: Supplementary data
Journal Articles

Maximum likelihood estimates of diffusion coefficients from single-particle tracking experiments

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Jakob Tómas Bullerjahn, Gerhard Hummer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 234105 (2021)
https://doi.org/10.1063/5.0038174
Published: June 2021
View articletitled, Maximum likelihood estimates of diffusion coefficients from single-particle tracking experiments
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Includes: Supplementary data
Journal Articles

Stability analysis of a double similarity transformed coupled cluster theory

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Valay Agarawal, Anish Chakraborty, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 084113 (2020)
https://doi.org/10.1063/5.0018383
Published: August 2020
View articletitled, Stability analysis of a double similarity transformed coupled cluster theory
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Includes: Supplementary data
Journal Articles

Exactly solvable models of stochastic gene expression

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Lucy Ham, David Schnoerr, Rowan D. Brackston, Michael P. H. Stumpf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 144106 (2020)
https://doi.org/10.1063/1.5143540
Published: April 2020
View articletitled, Exactly solvable models of stochastic gene expression
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Journal Articles

Wigner numbers

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Wesley D. Allen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 244122 (2019)
https://doi.org/10.1063/1.5135721
Published: December 2019
View articletitled, Wigner numbers
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Includes: Supplementary data
Journal Articles

Membrane penetration and trapping of an active particle

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Abdallah Daddi-Moussa-Ider, Segun Goh, Benno Liebchen, Christian Hoell, Arnold J. T. M. Mathijssen, Francisca Guzmán-Lastra, Christian Scholz, Andreas M. Menzel, Hartmut Löwen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 064906 (2019)
https://doi.org/10.1063/1.5080807
Published: February 2019
View articletitled, Membrane penetration and trapping of an active particle
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Journal Articles

Molecular search with conformational change: One-dimensional discrete-state stochastic model

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Jaeoh Shin, Anatoly B. Kolomeisky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 174104 (2018)
https://doi.org/10.1063/1.5051035
Published: November 2018
View articletitled, Molecular search with conformational change: One-dimensional discrete-state stochastic model
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Journal Articles

Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals

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Gyula Samu, Mihály Kállay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 124101 (2018)
https://doi.org/10.1063/1.5049529
Published: September 2018
View articletitled, Efficient evaluation of the geometrical first derivatives of three-center Coulomb integrals
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Includes: Supplementary data
Journal Articles

A simple closure procedure for the study of velocity autocorrelation functions in fluids as a “bridge” between different theoretical approaches

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V. V. Ignatyuk, I. M. Mryglod, T. Bryk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 054101 (2018)
https://doi.org/10.1063/1.5042772
Published: August 2018
View articletitled, A simple closure procedure for the study of velocity autocorrelation functions in fluids as a “bridge” between different theoretical approaches
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Journal Articles

Communication: Renormalization method for infinite lattice sums revisited: Lattice sums with Bloch phase factors

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Štefan Varga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 051102 (2018)
https://doi.org/10.1063/1.5018359
Published: February 2018
View articletitled, Communication: Renormalization method for infinite lattice sums revisited: Lattice sums with Bloch phase factors
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Journal Articles

Quantum interference in multi-branched molecules: The exact transfer matrix solutions

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Yu Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 214115 (2017)
https://doi.org/10.1063/1.4989872
Published: December 2017
View articletitled, Quantum interference in multi-branched molecules: The exact transfer matrix solutions
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Journal Articles

Cage model of polar fluids: Finite cage inertia generalization

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W. T. Coffey, M. Zarifakis, Y. P. Kalmykov, S. V. Titov, W. J. Dowling, A. S. Titov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 034509 (2017)
https://doi.org/10.1063/1.4993791
Published: July 2017
View articletitled, Cage model of polar fluids: Finite cage inertia generalization
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Journal Articles

Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations

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Giuseppe M. J. Barca, Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 024103 (2017)
https://doi.org/10.1063/1.4991733
Published: July 2017
View articletitled, Three- and four-electron integrals involving Gaussian geminals: Fundamental integrals, upper bounds, and recurrence relations
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Journal Articles

Efficient evaluation of three-center Coulomb integrals

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Gyula Samu, Mihály Kállay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 204101 (2017)
https://doi.org/10.1063/1.4983393
Published: May 2017
View articletitled, Efficient evaluation of three-center Coulomb integrals
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Includes: Supplementary data