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Journal Articles

Surface potentials of conductors in electrolyte solutions

Olga I. Vinogradova, Elena F. Silkina, Evgeny S. Asmolov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204702 (2024)
https://doi.org/10.1063/5.0232318
Published: November 2024
View article titled, Surface potentials of conductors in electrolyte solutions
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Journal Articles

Effect of load-resisting force on photoisomerization mechanism of a single second generation light-driven molecular rotary motor

Xiaojuan Pang, Kaiyue Zhao, Deping Hu, Quanjie Zhong, Ningbo Zhang, Chenwei Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164302 (2024)
https://doi.org/10.1063/5.0216074
Published: October 2024
View article titled, Effect of load-resisting force on photoisomerization mechanism of a single second generation light-driven molecular rotary motor
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Includes: Supplementary data
Journal Articles

Path-filtering in path-integral simulations of open quantum systems using GFlowNets

Jeremy Lackman-Mincoff, Moksh Jain, Nikolay Malkin, Yoshua Bengio, Lena Simine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144106 (2024)
https://doi.org/10.1063/5.0226408
Published: October 2024
View article titled, Path-filtering in path-integral simulations of open quantum systems using GFlowNets
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Journal Articles

Extended perturbative approach including Redfield and Förster limits for qualitative analysis of exciton dynamics in any photosynthetic light harvesting and reaction center

Akihiro Kimura
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124102 (2024)
https://doi.org/10.1063/5.0227158
Published: September 2024
View article titled, Extended perturbative approach including Redfield and Förster limits for qualitative analysis of exciton dynamics in any photosynthetic light harvesting and reaction center
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Journal Articles

Exact analytical solution of the Flory–Huggins model and extensions to multicomponent systems

J. Pedro de Souza, Howard A. Stone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044902 (2024)
https://doi.org/10.1063/5.0215923
Published: July 2024
View article titled, Exact analytical solution of the Flory–Huggins model and extensions to multicomponent systems
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Journal Articles

Simulation of interlayer coupling for electroactive covalent organic framework design

Tanner M. Leo, Megan Robbins, Alana Sullivan, Henry Thornes, Garrett Fitzsimmons, Alyssa Goodey, Tim Kowalczyk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184704 (2024)
https://doi.org/10.1063/5.0206246
Published: May 2024
View article titled, Simulation of interlayer coupling for electroactive covalent organic framework design
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Includes: Supplementary data
Journal Articles

Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential

Editor’s Pick
J. T. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144106 (2023)
https://doi.org/10.1063/5.0167484
Published: October 2023
View article titled, Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential
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Includes: Supplementary data
Journal Articles

Quantum chemical descriptors based on semiempirical methods for large biomolecules

Igor B. Grillo, Gabriel A. Urquiza-Carvalho, Gerd B. Rocha
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 201001 (2023)
https://doi.org/10.1063/5.0132687
Published: May 2023
View article titled, Quantum chemical descriptors based on semiempirical methods for large biomolecules
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Journal Articles

Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines

Jeppe C. Dyre, Ulf R. Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164504 (2023)
https://doi.org/10.1063/5.0147416
Published: April 2023
View article titled, Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines
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Journal Articles

Electronic transition dipole moments from time-independent excited-state density-functional tight-binding

Megan Y. Deshaye, Alex T. Wrede, Tim Kowalczyk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134104 (2023)
https://doi.org/10.1063/5.0139023
Published: April 2023
View article titled, Electronic transition dipole moments from time-independent excited-state density-functional tight-binding
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Includes: Supplementary data
Journal Articles

Model selection in atomistic simulation

Jonathan E. Moussa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134103 (2023)
https://doi.org/10.1063/5.0142248
Published: April 2023
View article titled, Model selection in atomistic simulation
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Journal Articles

Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

Enrique M. Cabaleiro-Lago, Berta Fernández, Roberto Rodríguez-Fernández, Jesús Rodríguez-Otero, Saulo A. Vázquez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124105 (2023)
https://doi.org/10.1063/5.0140668
Published: March 2023
View article titled, Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
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Includes: Supplementary data
Journal Articles

Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states

Jinzhe Zeng (曾晋哲), Yujun Tao (陶玉君), Timothy J. Giese, Darrin M. York
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124110 (2023)
https://doi.org/10.1063/5.0139281
Published: March 2023
View article titled, Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states
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Includes: Supplementary data
Journal Articles

A study of the valence photoelectron spectrum of uracil and mixed water–uracil clusters

Giuseppe Mattioli, Lorenzo Avaldi, Paola Bolognesi, Annarita Casavola, Filippo Morini, Thomas Van Caekenberghe, John D. Bozek, Mattea C. Castrovilli, Jacopo Chiarinelli, Alicja Domaracka, Suvasthika Indrajith, Sylvain Maclot, Aleksandar R. Milosavljević, Chiara Nicolafrancesco, Christophe Nicolas, Patrick Rousseau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114301 (2023)
https://doi.org/10.1063/5.0135574
Published: March 2023
View article titled, A study of the valence photoelectron spectrum of uracil and mixed water–uracil clusters
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Includes: Supplementary data
Journal Articles

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Christoph Bannwarth, Todd J. Martínez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 074109 (2023)
https://doi.org/10.1063/5.0132776
Published: February 2023
View article titled, SQMBox: Interfacing a semiempirical integral library to modular <em>ab initio</em> electronic structure enables new semiempirical methods
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Includes: Supplementary data
Journal Articles

Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights

Yuxinxin Chen (陈余忻忻), Yanchi Ou (欧彦池), Peikun Zheng (郑培锟), Yaohuang Huang (黄瑶煌), Fuchun Ge (葛赋春), Pavlo O. Dral
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 074103 (2023)
https://doi.org/10.1063/5.0137101
Published: February 2023
View article titled, Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights
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Includes: Supplementary data
Journal Articles

Electronic states and transitions of PrO and PrO+ probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory

Yuchen Zhang, Taiji Nakamura, Lu Wu, Wenjin Cao, George Schoendorff, Mark S. Gordon, Dong-Sheng Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114304 (2022)
https://doi.org/10.1063/5.0113741
Published: September 2022
View article titled, Electronic states and transitions of PrO and PrO<sup>+</sup> probed by threshold ionization spectroscopy and spin–orbit multiconfiguration perturbation theory
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Includes: Supplementary data
Journal Articles

Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine

Iker León, Marco Fusè, Elena R. Alonso, Santiago Mata, Giordano Mancini, Cristina Puzzarini, José L. Alonso, Vincenzo Barone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074107 (2022)
https://doi.org/10.1063/5.0102841
Published: August 2022
View article titled, Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine
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Includes: Supplementary data
Journal Articles

Accelerating molecular property calculations with semiempirical preconditioning

Zehao Zhou (周泽浩), Shane M. Parker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204111 (2021)
https://doi.org/10.1063/5.0071013
Published: November 2021
View article titled, Accelerating molecular property calculations with semiempirical preconditioning
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Includes: Supplementary data
Journal Articles

Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

Nicolai Ree, Mads Koerstz, Kurt V. Mikkelsen, Jan H. Jensen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 184105 (2021)
https://doi.org/10.1063/5.0063694
Published: November 2021
View article titled, Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm
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Includes: Supplementary data