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Journal Articles

From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments

Jean-Paul Malrieu, Jean-Louis Heully
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034110 (2023)
https://doi.org/10.1063/5.0153416
Published: July 2023
View article titled, From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments
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Journal Articles

Optimizing Jastrow factors for the transcorrelated method

J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo López Ríos, Werner Dobrautz, Aron Cohen, Ali Alavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224105 (2023)
https://doi.org/10.1063/5.0147877
Published: June 2023
View article titled, Optimizing Jastrow factors for the transcorrelated method
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Journal Articles

MDiGest: A Python package for describing allostery from molecular dynamics simulations

Federica Maschietto, Brandon Allen, Gregory W. Kyro, Victor S. Batista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 215103 (2023)
https://doi.org/10.1063/5.0140453
Published: June 2023
View article titled, MDiGest: A Python package for describing allostery from molecular dynamics simulations
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Journal Articles

A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group

Meng Huang, Francesco A. Evangelista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124112 (2023)
https://doi.org/10.1063/5.0137096
Published: March 2023
View article titled, A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group
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Includes: Supplementary data
Journal Articles

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

Kaushik D. Nanda, Sahil Gulania, Anna I. Krylov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054102 (2023)
https://doi.org/10.1063/5.0135052
Published: February 2023
View article titled, Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework
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Includes: Supplementary data
Journal Articles

Density-functional theory vs density-functional fits: The best of both

Axel D. Becke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234102 (2022)
https://doi.org/10.1063/5.0128996
Published: December 2022
View article titled, Density-functional theory vs density-functional fits: The best of both
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Includes: Supplementary data
Journal Articles

On the theory of the spin I = 1/2 double quantum NMR: Effects of spins spatial displacements between RF pulses

I. V. Brekotkin, N. F. Fatkullin, K. Lindt, C. Mattea, S. Stapf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224108 (2022)
https://doi.org/10.1063/5.0124510
Published: December 2022
View article titled, On the theory of the spin I = 1/2 double quantum NMR: Effects of spins spatial displacements between RF pulses
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Journal Articles

Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a4 Σ − states of CH and CF

Thom H. Dunning, Jr., Lu T. Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084124 (2022)
https://doi.org/10.1063/5.0104693
Published: August 2022
View article titled, Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the <em>a</em><sup>4</sup> Σ <sup>−</sup> states of CH and CF
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Journal Articles

Cross-correlation corrected friction in generalized Langevin models: Application to the continuous Asakura–Oosawa model

Viktor Klippenstein, Nico F. A. van der Vegt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 044103 (2022)
https://doi.org/10.1063/5.0093056
Published: August 2022
View article titled, Cross-correlation corrected friction in generalized Langevin models: Application to the continuous Asakura–Oosawa model
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Includes: Supplementary data
Journal Articles

Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian

Nicolai Machholdt Høyer, Frederik Ørsted Kjeldal, Andreas Erbs Hillers-Bendtsen, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 024106 (2022)
https://doi.org/10.1063/5.0082583
Published: July 2022
View article titled, Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian
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Journal Articles

Cluster perturbation theory. VIII. First order properties for a coupled cluster state

Andreas Erbs Hillers-Bendtsen, Nicolai Machholdt Høyer, Frederik Ørsted Kjeldal, Kurt V. Mikkelsen, Jeppe Olsen, Poul Jørgensen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 024108 (2022)
https://doi.org/10.1063/5.0082585
Published: July 2022
View article titled, Cluster perturbation theory. VIII. First order properties for a coupled cluster state
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Journal Articles

Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)

Lu T. Xu, Thom H. Dunning, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014107 (2022)
https://doi.org/10.1063/5.0093414
Published: July 2022
View article titled, Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)
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Journal Articles

Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

Ion Mitxelena, Mario Piris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214102 (2022)
https://doi.org/10.1063/5.0092611
Published: June 2022
View article titled, Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions
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Journal Articles

Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes

Soichiro Nishio, Yuki Kurashige
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114107 (2022)
https://doi.org/10.1063/5.0075978
Published: March 2022
View article titled, Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes
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Includes: Supplementary data
Journal Articles

Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights

Moritz Brütting, Hilke Bahmann, Stephan Kümmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104109 (2022)
https://doi.org/10.1063/5.0082957
Published: March 2022
View article titled, Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights
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Includes: Supplementary data
Journal Articles

The parental active model: A unifying stochastic description of self-propulsion

Lorenzo Caprini, Alexander R. Sprenger, Hartmut Löwen, René Wittmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 071102 (2022)
https://doi.org/10.1063/5.0084213
Published: February 2022
View article titled, The parental active model: A unifying stochastic description of self-propulsion
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Journal Articles

Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes

Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 084102 (2021)
https://doi.org/10.1063/5.0059128
Published: August 2021
View article titled, Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes
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Includes: Supplementary data
Journal Articles

Supercooled melt structure and dynamics of single-chain nanoparticles: A computer simulation study

Xiang-Meng Jia, Wen-Feng Lin, Huan-Yu Zhao, Hu-Jun Qian, Zhong-Yuan Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 054901 (2021)
https://doi.org/10.1063/5.0056293
Published: August 2021
View article titled, Supercooled melt structure and dynamics of single-chain nanoparticles: A computer simulation study
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Includes: Supplementary data
Journal Articles

Constructing tensor network influence functionals for general quantum dynamics

Erika Ye, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 044104 (2021)
https://doi.org/10.1063/5.0047260
Published: July 2021
View article titled, Constructing tensor network influence functionals for general quantum dynamics
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Journal Articles

Exploration of interlacing and avoided crossings in a manifold of potential energy curves by a unitary group adapted state specific multi-reference perturbation theory (UGA-SSMRPT)

Dibyajyoti Chakravarti, Koustav Hazra, Riya Kayal, Sudip Sasmal, Debashis Mukherjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014101 (2021)
https://doi.org/10.1063/5.0054731
Published: July 2021
View article titled, Exploration of interlacing and avoided crossings in a manifold of potential energy curves by a unitary group adapted state specific multi-reference perturbation theory (UGA-SSMRPT)
Open the PDF for Exploration of interlacing and avoided crossings in a manifold of potential energy curves by a unitary group adapted state specific multi-reference perturbation theory (UGA-SSMRPT) in another window
Includes: Supplementary data