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Journal Articles

Flexible multipole moments in smooth particle mesh Ewald

Benjamin C. B. Symons, Paul L. A. Popelier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244107 (2022)
https://doi.org/10.1063/5.0095581
Published: June 2022
View article titled, Flexible multipole moments in smooth particle mesh Ewald
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Journal Articles

The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory

Moneesha Ravi, Young choon Park, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 201102 (2022)
https://doi.org/10.1063/5.0091715
Published: May 2022
View article titled, The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory
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Includes: Supplementary data
Journal Articles

Path integral description of semiflexible active Brownian polymers

Thomas Eisenstecken, Roland G. Winkler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 064105 (2022)
https://doi.org/10.1063/5.0081020
Published: February 2022
View article titled, Path integral description of semiflexible active Brownian polymers
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Journal Articles

Progress in deep Markov state modeling: Coarse graining and experimental data restraints

Andreas Mardt, Frank Noé
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 214106 (2021)
https://doi.org/10.1063/5.0064668
Published: December 2021
View article titled, Progress in deep Markov state modeling: Coarse graining and experimental data restraints
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Journal Articles

Investigation of photoassociation with full-dimensional thermal-random-phase wavefunctions

Jin-Wei Hu, Yong-Chang Han
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 064108 (2021)
https://doi.org/10.1063/5.0059543
Published: August 2021
View article titled, Investigation of photoassociation with full-dimensional thermal-random-phase wavefunctions
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Journal Articles

Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations

Henry Schurkus, Dian-Teng Chen, Hai-Ping Cheng, Garnet Chan, John Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 234115 (2020)
https://doi.org/10.1063/1.5144696
Published: June 2020
View article titled, Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations
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Journal Articles

Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born–Oppenheimer approximation using all-particle complex explicitly correlated Gaussian functions

Sergiy Bubin, Ludwik Adamowicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 204102 (2020)
https://doi.org/10.1063/1.5144268
Published: May 2020
View article titled, Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born–Oppenheimer approximation using all-particle complex explicitly correlated Gaussian functions
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Includes: Supplementary data
Journal Articles

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function

Alexander Humeniuk, Margarita Bužančić, Joscha Hoche, Javier Cerezo, Roland Mitrić, Fabrizio Santoro, Vlasta Bonačić-Koutecký
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 054107 (2020)
https://doi.org/10.1063/1.5143212
Published: February 2020
View article titled, Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function
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Includes: Supplementary data
Journal Articles

Markov Models of Molecular Kinetics

Frank Noé, Edina Rosta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 190401 (2019)
https://doi.org/10.1063/1.5134029
Published: November 2019
View article titled, Markov Models of Molecular Kinetics
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Journal Articles

Quantum optimal control theory for solvated systems

Marta Rosa, Gabriel Gil, Stefano Corni, Roberto Cammi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 194109 (2019)
https://doi.org/10.1063/1.5125184
Published: November 2019
View article titled, Quantum optimal control theory for solvated systems
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Journal Articles

A thermal orbital-free density functional approach

Á. Nagy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 014103 (2019)
https://doi.org/10.1063/1.5100231
Published: July 2019
View article titled, A thermal orbital-free density functional approach
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Journal Articles

Spin dephasing in the Gaussian local phase approximation

C. H. Ziener, T. Kampf, H.-P. Schlemmer, L. R. Buschle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 244201 (2018)
https://doi.org/10.1063/1.5050065
Published: December 2018
View article titled, Spin dephasing in the Gaussian local phase approximation
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Journal Articles

Dynamical resonances of the deuterated CH 2 + complex in the electronic ground state: A quantum wavepacket study

P. Sundaram, R. Padmanaban
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 164306 (2018)
https://doi.org/10.1063/1.5008783
Published: April 2018
View article titled, Dynamical resonances of the deuterated CH 2 + complex in the electronic ground state: A quantum wavepacket study
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Includes: Supplementary data
Journal Articles

Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

Jerzy Cioslowski, Krzysztof Strasburger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 144107 (2018)
https://doi.org/10.1063/1.5021419
Published: April 2018
View article titled, Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals
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Includes: Supplementary data
Journal Articles

Solitonic natural orbitals

Jerzy Cioslowski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 134120 (2018)
https://doi.org/10.1063/1.5023281
Published: April 2018
View article titled, Solitonic natural orbitals
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Journal Articles

Optimal control of the orientation and alignment of an asymmetric-top molecule with terahertz and laser pulses

L. H. Coudert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 094306 (2018)
https://doi.org/10.1063/1.5018914
Published: March 2018
View article titled, Optimal control of the orientation and alignment of an asymmetric-top molecule with terahertz and laser pulses
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Includes: Supplementary data
Journal Articles

Capillary waves as eigenmodes of the density correlation at liquid surfaces

Jose Hernández-Muñoz, Enrique Chacón, Pedro Tarazona
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084702 (2018)
https://doi.org/10.1063/1.5020764
Published: February 2018
View article titled, Capillary waves as eigenmodes of the density correlation at liquid surfaces
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Journal Articles

Vibrational treatment of the formic acid double minimum case in valence coordinates

Scilight
Falk Richter, P. Carbonnière
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 064303 (2018)
https://doi.org/10.1063/1.5005989
Published: February 2018
View article titled, Vibrational treatment of the formic acid double minimum case in valence coordinates
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Includes: Supplementary data
Journal Articles

Markov modeling of peptide folding in the presence of protein crowders

Editor’s Pick
Daniel Nilsson, Sandipan Mohanty, Anders Irbäck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 055101 (2018)
https://doi.org/10.1063/1.5017031
Published: February 2018
View article titled, Markov modeling of peptide folding in the presence of protein crowders
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Includes: Supplementary data
Journal Articles

Hartree–Fock symmetry breaking around conical intersections

Lena C. Jake, Thomas M. Henderson, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 024109 (2018)
https://doi.org/10.1063/1.5010929
Published: January 2018
View article titled, Hartree–Fock symmetry breaking around conical intersections
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