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Journal Articles

Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers

Matej Ditte, Matteo Barborini, Alexandre Tkatchenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094309 (2024)
https://doi.org/10.1063/5.0196690
Published: March 2024
View article titled, Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers
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Journal Articles

Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements

Martin van Horn, Nanna Holmgaard List, Trond Saue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184103 (2023)
https://doi.org/10.1063/5.0147105
Published: May 2023
View article titled, Transition moments beyond the electric-dipole approximation: Visualization and basis set requirements
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Includes: Supplementary data
Journal Articles

Chemical reactivity under collective vibrational strong coupling

Derek S. Wang, Johannes Flick, Susanne F. Yelin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224304 (2022)
https://doi.org/10.1063/5.0124551
Published: December 2022
View article titled, Chemical reactivity under collective vibrational strong coupling
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Journal Articles

Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

Justin Malave, Alexander Ahrens, Daniel Pitagora, Cody Covington, Kálmán Varga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 194106 (2022)
https://doi.org/10.1063/5.0123909
Published: November 2022
View article titled, Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory
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Journal Articles

Laser-induced dynamic alignment of the HD molecule without the Born–Oppenheimer approximation

L. Adamowicz, S. Kvaal, C. Lasser, T. B. Pedersen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 144302 (2022)
https://doi.org/10.1063/5.0101352
Published: October 2022
View article titled, Laser-induced dynamic alignment of the HD molecule without the Born–Oppenheimer approximation
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Journal Articles

Equation of motion coupled-cluster study of core excitation spectra II: Beyond the dipole approximation

Young Choon Park, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 094103 (2021)
https://doi.org/10.1063/5.0059276
Published: September 2021
View article titled, Equation of motion coupled-cluster study of core excitation spectra II: Beyond the dipole approximation
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Journal Articles

Many-body van der Waals interactions beyond the dipole approximation

Dario Massa, Alberto Ambrosetti, Pier Luigi Silvestrelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 224115 (2021)
https://doi.org/10.1063/5.0051604
Published: June 2021
View article titled, Many-body van der Waals interactions beyond the dipole approximation
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Journal Articles

Theoretical method for near-field Raman spectroscopy with multipolar Hamiltonian and real-time-TDDFT: Application to on- and off-resonance tip-enhanced Raman spectroscopy

Masato Takenaka, Tetsuya Taketsugu, Takeshi Iwasa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 024104 (2021)
https://doi.org/10.1063/5.0034933
Published: January 2021
View article titled, Theoretical method for near-field Raman spectroscopy with multipolar Hamiltonian and real-time-TDDFT: Application to on- and off-resonance tip-enhanced Raman spectroscopy
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Journal Articles

Development of quadrupole susceptibility automatic calculator in sum frequency generation spectroscopy and application to methyl C—H vibrations

Wataru Mori, Lin Wang, Yamato Sato, Akihiro Morita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 174705 (2020)
https://doi.org/10.1063/5.0026341
Published: November 2020
View article titled, Development of quadrupole susceptibility automatic calculator in sum frequency generation spectroscopy and application to methyl C—H vibrations
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Includes: Supplementary data
Journal Articles

Harvesting of surface plasmon polaritons: Role of the confinement factor

Zu-Yong Gong, Zhen Xie, Guangjun Tian, Sai Duan, Yi Luo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 094107 (2020)
https://doi.org/10.1063/5.0019914
Published: September 2020
View article titled, Harvesting of surface plasmon polaritons: Role of the confinement factor
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Journal Articles

Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects

Mickaël G. Delcey, Rafael Carvalho Couto, Lasse Kragh Sørensen, Ignacio Fdez. Galván, Meiyuan Guo, Roland Lindh, Marcus Lundberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 024114 (2020)
https://doi.org/10.1063/5.0007833
Published: July 2020
View article titled, Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects
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Includes: Supplementary data
Journal Articles

Plasmon-enhanced high order harmonic generation of open-ended finite-sized carbon nanotubes: The effects of incident field’s intensity and frequency and the interference between the incident and scattered fields

Jin Sun, ZongLin Ding, YuanQin Yu, WanZhen Liang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 224708 (2020)
https://doi.org/10.1063/5.0009549
Published: June 2020
View article titled, Plasmon-enhanced high order harmonic generation of open-ended finite-sized carbon nanotubes: The effects of incident field’s intensity and frequency and the interference between the incident and scattered fields
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Includes: Supplementary data
Journal Articles

Combined computational quantum chemistry and classical electrodynamics approach for surface enhanced infrared absorption spectroscopy

Masato Takenaka, Tetsuya Taketsugu, Takeshi Iwasa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 164103 (2020)
https://doi.org/10.1063/1.5143855
Published: April 2020
View article titled, Combined computational quantum chemistry and classical electrodynamics approach for surface enhanced infrared absorption spectroscopy
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Includes: Supplementary data
Journal Articles

Time-dependent optimized coupled-cluster method for multielectron dynamics. II. A coupled electron-pair approximation

Himadri Pathak, Takeshi Sato, Kenichi L. Ishikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 124115 (2020)
https://doi.org/10.1063/1.5143747
Published: March 2020
View article titled, Time-dependent optimized coupled-cluster method for multielectron dynamics. II. A coupled electron-pair approximation
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Journal Articles

Communication: Substantial impact of the orientation of transition dipole moments on the dynamics of diatomics in laser fields

Péter Badankó, Gábor J. Halász, Lorenz S. Cederbaum, Ágnes Vibók, András Csehi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 181101 (2018)
https://doi.org/10.1063/1.5054775
Published: November 2018
View article titled, Communication: Substantial impact of the orientation of transition dipole moments on the dynamics of diatomics in laser fields
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Includes: Supplementary data
Journal Articles

Gauge invariance and origin independence of electronic charge density and current density induced by optical fields

Paolo Lazzeretti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 154106 (2018)
https://doi.org/10.1063/1.5052352
Published: October 2018
View article titled, Gauge invariance and origin independence of electronic charge density and current density induced by optical fields
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Journal Articles

Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics

Takeshi Sato, Himadri Pathak, Yuki Orimo, Kenichi L. Ishikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 051101 (2018)
https://doi.org/10.1063/1.5020633
Published: February 2018
View article titled, Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics
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Journal Articles

An alternative laser driven photodissociation mechanism of pyrrole via π σ * 1 ∕ S conical intersection

K. R. Nandipati, Z. Lan, H. Singh, S. Mahapatra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 214304 (2017)
https://doi.org/10.1063/1.4984775
Published: June 2017
View article titled, An alternative laser driven photodissociation mechanism of pyrrole via π σ * 1 ∕ S conical intersection
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Includes: Supplementary data
Journal Articles

Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach

Per-Arno Plötz, Jörg Megow, Thomas Niehaus, Oliver Kühn
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 084112 (2017)
https://doi.org/10.1063/1.4976625
Published: February 2017
View article titled, Spectral densities for Frenkel exciton dynamics in molecular crystals: A TD-DFTB approach
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Journal Articles

Theoretical description of circular dichroism in photoelectron angular distributions of randomly oriented chiral molecules after multi-photon photoionization

R. E. Goetz, T. A. Isaev, B. Nikoobakht, R. Berger, C. P. Koch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 024306 (2017)
https://doi.org/10.1063/1.4973456
Published: January 2017
View article titled, Theoretical description of circular dichroism in photoelectron angular distributions of randomly oriented chiral molecules after multi-photon photoionization
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Includes: Supplementary data