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Journal Articles

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

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 article titled, Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function
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Journal Articles

Non-unique Hamiltonians for discrete symplectic dynamics

Liyan Ni, Yihao Zhao, Zhonghan Hu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054102 (2024)
https://doi.org/10.1063/5.0221014
Published: August 2024
View article titled, Non-unique Hamiltonians for discrete symplectic dynamics
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Journal Articles

Irreducible Cartesian tensor decomposition: A computational approach

Andrea Bonvicini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224105 (2024)
https://doi.org/10.1063/5.0208846
Published: June 2024
View article titled, Irreducible Cartesian tensor decomposition: A computational approach
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Journal Articles

The Ehrenfest force field: A perspective based on electron density functions

Aldo J. Mortera-Carbonell, Evelio Francisco, Ángel Martín Pendás, Jesús Hernández-Trujillo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234110 (2023)
https://doi.org/10.1063/5.0177631
Published: December 2023
View article titled, The Ehrenfest force field: A perspective based on electron density functions
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Includes: Supplementary data
Journal Articles

Kinetic profiling of therapeutic strategies for inhibiting the formation of amyloid oligomers

Thomas C. T. Michaels, Alexander J. Dear, Samuel I. A. Cohen, Michele Vendruscolo, Tuomas P. J. Knowles
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164904 (2022)
https://doi.org/10.1063/5.0077609
Published: April 2022
View article titled, Kinetic profiling of therapeutic strategies for inhibiting the formation of amyloid oligomers
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Journal Articles

Origin independent current density vector fields induced by time-dependent magnetic field. I. The LiH molecule

Francesco Ferdinando Summa, Guglielmo Monaco, Riccardo Zanasi, Paolo Lazzeretti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 154105 (2022)
https://doi.org/10.1063/5.0089605
Published: April 2022
View article titled, Origin independent current density vector fields induced by time-dependent magnetic field. I. The LiH molecule
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Includes: Supplementary data
Journal Articles

Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions

Kazuki Okazawa, Yuta Tsuji, Kazunari Yoshizawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 091102 (2022)
https://doi.org/10.1063/5.0083486
Published: March 2022
View article titled, Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions
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Includes: Supplementary data
Journal Articles

The rise and fall of branching: A slowing down mechanism in relaxing wormlike micellar networks

Marco Baiesi, Stefano Iubini, Enzo Orlandini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 214905 (2021)
https://doi.org/10.1063/5.0072374
Published: December 2021
View article titled, The rise and fall of branching: A slowing down mechanism in relaxing wormlike micellar networks
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Journal Articles

Variational coupled cluster for ground and excited states

Antoine Marie, Fábris Kossoski, Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 104105 (2021)
https://doi.org/10.1063/5.0060698
Published: September 2021
View article titled, Variational coupled cluster for ground and excited states
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Includes: Supplementary data
Journal Articles

3D bicontinuous diamond-like morphologies in thin films of soluted block copolymers

Yury Kriksin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 054906 (2021)
https://doi.org/10.1063/5.0058035
Published: August 2021
View article titled, 3D bicontinuous diamond-like morphologies in thin films of soluted block copolymers
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Journal Articles

An effective one-dimensional approach to calculating mean first passage time in multi-dimensional potentials

Thomas H. Gray, Ee Hou Yong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 084103 (2021)
https://doi.org/10.1063/5.0040071
Published: February 2021
View article titled, An effective one-dimensional approach to calculating mean first passage time in multi-dimensional potentials
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Includes: Supplementary data
Journal Articles

Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory

Niels Kristian Madsen, Rasmus Berg Jensen, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 054113 (2021)
https://doi.org/10.1063/5.0037240
Published: February 2021
View article titled, Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory
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Includes: Supplementary data
Journal Articles

On algebraic properties of the sub-block of zero field hyperfine Hamiltonian with penultimate total spin projection for arbitrary hyperfine structure, and field dependence of radical pair recombination probability in the vicinity of zero field

Dmitri V. Stass
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 184112 (2019)
https://doi.org/10.1063/1.5127217
Published: November 2019
View article titled, On algebraic properties of the sub-block of zero field hyperfine Hamiltonian with penultimate total spin projection for arbitrary hyperfine structure, and field dependence of radical pair recombination probability in the vicinity of zero field
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Journal Articles

Relaxation rates of gene expression kinetics reveal the feedback signs of autoregulatory gene networks

Chen Jia, Hong Qian, Min Chen, Michael Q. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 095102 (2018)
https://doi.org/10.1063/1.5009749
Published: March 2018
View article titled, Relaxation rates of gene expression kinetics reveal the feedback signs of autoregulatory gene networks
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Includes: Supplementary data
Journal Articles

Bounds on stochastic chemical kinetic systems at steady state

Garrett R. Dowdy, Paul I. Barton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 084106 (2018)
https://doi.org/10.1063/1.5009950
Published: February 2018
View article titled, Bounds on stochastic chemical kinetic systems at steady state
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Includes: Supplementary data
Journal Articles

Near omni-conductors and insulators: Alternant hydrocarbons in the SSP model of ballistic conduction

Patrick W. Fowler, Irene Sciriha, Martha Borg, Victoria E. Seville, Barry T. Pickup
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 164115 (2017)
https://doi.org/10.1063/1.4995544
Published: October 2017
View article titled, Near omni-conductors and insulators: Alternant hydrocarbons in the SSP model of ballistic conduction
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Journal Articles

On the calculation of resonances by analytic continuation of eigenvalues from the stabilization graph

Idan Haritan, Nimrod Moiseyev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 014101 (2017)
https://doi.org/10.1063/1.4989867
Published: July 2017
View article titled, On the calculation of resonances by analytic continuation of eigenvalues from the stabilization graph
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Journal Articles

Laser controlled charge-transfer reaction at low temperatures

Alexander Petrov, Constantinos Makrides, Svetlana Kotochigova
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 084304 (2017)
https://doi.org/10.1063/1.4976972
Published: February 2017
View article titled, Laser controlled charge-transfer reaction at low temperatures
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Includes: Supplementary data
Journal Articles

Rate constants from instanton theory via a microcanonical approach

Sean R. McConnell, Andreas Löhle, Johannes Kästner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 074105 (2017)
https://doi.org/10.1063/1.4976129
Published: February 2017
View article titled, Rate constants from instanton theory via a microcanonical approach
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Includes: Supplementary data
Journal Articles

Plasmon-coupled resonance energy transfer: A real-time electrodynamics approach

Wendu Ding, Liang-Yan Hsu, George C. Schatz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 064109 (2017)
https://doi.org/10.1063/1.4975815
Published: February 2017
View article titled, Plasmon-coupled resonance energy transfer: A real-time electrodynamics approach
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