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Journal Articles

From disorder to order: A dynamic approach to mesophase formation in soft sphere model

María Victoria Uranga Wassermann, Ezequiel R. Soulé, Cristian Balbuena
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114902 (2024)
https://doi.org/10.1063/5.0224154
Published: September 2024
View article titled, From disorder to order: A dynamic approach to mesophase formation in soft sphere model
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Journal Articles

KeldyshQFT: A C++ codebase for real-frequency multiloop functional renormalization group and parquet computations of the single-impurity Anderson model

Nepomuk Ritz, Anxiang Ge, Elias Walter, Santiago Aguirre, Jan von Delft, Fabian B. Kugler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054118 (2024)
https://doi.org/10.1063/5.0221340
Published: August 2024
View article titled, KeldyshQFT: A C++ codebase for real-frequency multiloop functional renormalization group and parquet computations of the single-impurity Anderson model
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Journal Articles

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces

Karol Kowalski, Bo Peng, Nicholas P. Bauman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224107 (2024)
https://doi.org/10.1063/5.0207534
Published: June 2024
View article titled, The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces
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Journal Articles

A Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations

Viktor Klippenstein, Niklas Wolf, Nico F. A. van der Vegt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204115 (2024)
https://doi.org/10.1063/5.0203832
Published: May 2024
View article titled, A Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations
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Journal Articles

Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems

Abraham Ponra, Carolyne Bakasa, Anne Justine Etindele, Mark E. Casida
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244306 (2023)
https://doi.org/10.1063/5.0173572
Published: December 2023
View article titled, Diagrammatic multiplet sum method (MSM) density functional theory (DFT): Investigation of the transferability of integrals in “simple” DFT-based approaches to multideterminantal problems
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Includes: Supplementary data
Journal Articles

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee, Zhi-Hao Cui, Tianyu Zhu, Chong Sun, Linqing Peng, Ruojing Peng, Ke Liao, Johannes Tölle, Junjie Yang, Shuoxue Li, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234801 (2023)
https://doi.org/10.1063/5.0180424
Published: December 2023
View article titled, <sc>Block2</sc>: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
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Journal Articles

Molecular noise-induced activator-inhibitor duality in enzyme inhibition kinetics

Manmath Panigrahy, Arti Dua
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 155101 (2023)
https://doi.org/10.1063/5.0152686
Published: October 2023
View article titled, Molecular noise-induced activator-inhibitor duality in enzyme inhibition kinetics
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Includes: Supplementary data
Journal Articles

A systematic improvement to UGA-SSMRCCSD equations and its implication for potential energy curves

Dibyajyoti Chakravarti, Sangita Sen, Debashis Mukherjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134102 (2023)
https://doi.org/10.1063/5.0168941
Published: October 2023
View article titled, A systematic improvement to UGA-SSMRCCSD equations and its implication for potential energy curves
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Includes: Supplementary data
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 double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

Editor’s Pick
Axel D. Becke, Golokesh Santra, Jan M. L. Martin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 151103 (2023)
https://doi.org/10.1063/5.0141238
Published: April 2023
View article titled, A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database
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Includes: Supplementary data
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

Featured
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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