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Journal Articles

Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection

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Tengwei Chen, Huihui Deng, Wei Wu, Zhenhua Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214306 (2025)
https://doi.org/10.1063/5.0271184
Published: June 2025
View articletitled, Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection
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Journal Articles

A strict and internally consistent diabatic representation for coupled N-state diatomics: A hybrid asymptotic-property-based diabatization method

Open Access
R. P. Brady
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174105 (2025)
https://doi.org/10.1063/5.0260594
Published: May 2025
View articletitled, A strict and internally consistent diabatic representation for coupled N-state diatomics: A hybrid asymptotic-property-based diabatization method
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Journal Articles

Spontaneous single-molecule dissociation in infrared nanocavities

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Johan F. Triana, Felipe Herrera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134103 (2025)
https://doi.org/10.1063/5.0247008
Published: April 2025
View articletitled, Spontaneous single-molecule dissociation in infrared nanocavities
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Journal Articles

An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids

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Raquel Rubert-Albiol, Daniel Aranda, Enrique Ortí, Jesús Cerdá, Juan Aragó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064105 (2025)
https://doi.org/10.1063/5.0252054
Published: February 2025
View articletitled, An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids
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Journal Articles

High-field SABRE pulse sequence design for chemically non-equivalent spin systems

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Danil A. Markelov, Vitaly P. Kozinenko, Alexey S. Kiryutin, Alexandra V. Yurkovskaya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214203 (2024)
https://doi.org/10.1063/5.0236841
Published: December 2024
View articletitled, High-field SABRE pulse sequence design for chemically non-equivalent spin systems
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Journal Articles

The “simple” photochemistry of thiophene

Open Access
Michael A. Parkes, Graham A. Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114305 (2024)
https://doi.org/10.1063/5.0226105
Published: September 2024
View articletitled, The “simple” photochemistry of thiophene
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Journal Articles

Mechanism of quantum chaos in molecular nonadiabatic electron dynamics

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Kazuo Takatsuka, Yasuki Arasaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 061101 (2024)
https://doi.org/10.1063/5.0219345
Published: August 2024
View articletitled, Mechanism of quantum chaos in molecular nonadiabatic electron dynamics
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Journal Articles

Theory for proton-coupled energy transfer

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Kai Cui, Sharon Hammes-Schiffer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034113 (2024)
https://doi.org/10.1063/5.0217546
Published: July 2024
View articletitled, Theory for proton-coupled energy transfer
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Journal Articles

Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime

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Thomas P. Fay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014101 (2024)
https://doi.org/10.1063/5.0218653
Published: July 2024
View articletitled, Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
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Journal Articles

A size-consistent multi-state mapping approach to surface hopping

Open Access
Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244112 (2024)
https://doi.org/10.1063/5.0208575
Published: June 2024
View articletitled, A size-consistent multi-state mapping approach to surface hopping
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Journal Articles

Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method

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Simon P. Neville, Michael S. Schuurman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234109 (2024)
https://doi.org/10.1063/5.0214637
Published: June 2024
View articletitled, Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method
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Includes: Supplementary data
Journal Articles

Theoretical investigation of distal charge separation in a perylenediimide trimer

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Ke Wang, Yihe Xu, Xiaoyu Xie, Haibo Ma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164303 (2024)
https://doi.org/10.1063/5.0205671
Published: April 2024
View articletitled, Theoretical investigation of distal charge separation in a perylenediimide trimer
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Includes: Supplementary data
Journal Articles

A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone

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Xincheng Miao, Kira Diemer, Roland Mitrić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124309 (2024)
https://doi.org/10.1063/5.0197768
Published: March 2024
View articletitled, A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone
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Includes: Supplementary data
Journal Articles

Non-Hermitian molecular dynamics simulations of exciton–polaritons in lossy cavities

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Ilia Sokolovskii, Gerrit Groenhof
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 092501 (2024)
https://doi.org/10.1063/5.0188613
Published: March 2024
View articletitled, Non-Hermitian molecular dynamics simulations of exciton–polaritons in lossy cavities
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Includes: Supplementary data
Journal Articles

Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics

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Songhao Bao, Neil Raymond, Marcel Nooijen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094105 (2024)
https://doi.org/10.1063/5.0190034
Published: March 2024
View articletitled, Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics
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Includes: Supplementary data
Journal Articles

Controlling the charge-transfer dynamics of two-level systems around avoided crossings

Open Access
Agostino Migliore, Antonino Messina
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084112 (2024)
https://doi.org/10.1063/5.0188749
Published: February 2024
View articletitled, Controlling the charge-transfer dynamics of two-level systems around avoided crossings
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Journal Articles

The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms

Open Access
Nicole Weike, Wolfgang Eisfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064104 (2024)
https://doi.org/10.1063/5.0191529
Published: February 2024
View articletitled, The effective relativistic coupling by asymptotic representation approach for molecules with multiple relativistic atoms
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Journal Articles

Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state

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Tatyana V. Mikhailova, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054302 (2024)
https://doi.org/10.1063/5.0193532
Published: February 2024
View articletitled, Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state
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Journal Articles

Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model

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Nicole Weike, Alexandra Viel, Wolfgang Eisfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244119 (2023)
https://doi.org/10.1063/5.0186787
Published: December 2023
View articletitled, Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model
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Journal Articles

Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption

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Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 054302 (2023)
https://doi.org/10.1063/5.0161041
Published: August 2023
View articletitled, Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption
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