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Journal Articles

Detection of atomic oxygen and its electronic coherence decays using time-resolved ultrafast coherent Raman scattering

Editor’s Pick
Timothy Y. Chen, Christopher J. Kliewer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084201 (2025)
https://doi.org/10.1063/5.0251434
Published: February 2025
View articletitled, Detection of atomic oxygen and its electronic coherence decays using time-resolved ultrafast coherent Raman scattering
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Journal Articles

Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution

Benedikt O. Birgisson, Asmus Ougaard Dohn, Hannes Jónsson, Gianluca Levi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044306 (2025)
https://doi.org/10.1063/5.0241573
Published: January 2025
View articletitled, Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
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Journal Articles

Photon-mediated energy transfer between molecules and atoms in a cavity: A numerical study

Jun Zhang, Shaohong Wang, Mengdi Guo, Xin-Ke Li, Yong-Chen Xiong, Wanghuai Zhou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244305 (2024)
https://doi.org/10.1063/5.0242420
Published: December 2024
View articletitled, Photon-mediated energy transfer between molecules and atoms in a cavity: A numerical study
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Journal Articles

Observing vibronic coupling in a strongly hydrogen bonded system with coherent multidimensional vibrational–electronic spectroscopy

Caroline M. Loe, Srijan Chatterjee, Robert B. Weakly, Munira Khalil
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174203 (2024)
https://doi.org/10.1063/5.0226236
Published: November 2024
View articletitled, Observing vibronic coupling in a strongly hydrogen bonded system with coherent multidimensional vibrational–electronic spectroscopy
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Journal Articles

Combining the generalized quantum master equation approach with quasiclassical mapping Hamiltonian methods to simulate the dynamics of electronic coherences

Yudan Liu, Ellen Mulvihill, Eitan Geva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164101 (2024)
https://doi.org/10.1063/5.0232462
Published: October 2024
View articletitled, Combining the generalized quantum master equation approach with quasiclassical mapping Hamiltonian methods to simulate the dynamics of electronic coherences
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Journal Articles

Stabilized coupled trajectory mixed quantum–classical algorithm with improved energy conservation: CTMQC-EDI

Aaron Dines, Matthew Ellis, Jochen Blumberger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234118 (2023)
https://doi.org/10.1063/5.0183589
Published: December 2023
View articletitled, Stabilized coupled trajectory mixed quantum–classical algorithm with improved energy conservation: CTMQC-EDI
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Includes: Supplementary data
Journal Articles

Quantum dynamics simulations of the 2D spectroscopy for exciton polaritons

M. Elious Mondal, Eric R. Koessler, Justin Provazza, A. Nickolas Vamivakas, Steven T. Cundiff, Todd D. Krauss, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094102 (2023)
https://doi.org/10.1063/5.0166188
Published: September 2023
View articletitled, Quantum dynamics simulations of the 2D spectroscopy for exciton polaritons
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Includes: Supplementary data
Journal Articles

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

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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Journal Articles

The role of symmetric vibrational modes in the decoherence of correlation-driven charge migration

J. Vester, V. Despré, A. I. Kuleff
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104305 (2023)
https://doi.org/10.1063/5.0136681
Published: March 2023
View articletitled, The role of symmetric vibrational modes in the decoherence of correlation-driven charge migration
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Journal Articles

Efficient fully-coherent quantum signal processing algorithms for real-time dynamics simulation

John M. Martyn, Yuan Liu, Zachary E. Chin, Isaac L. Chuang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024106 (2023)
https://doi.org/10.1063/5.0124385
Published: January 2023
View articletitled, Efficient fully-coherent quantum signal processing algorithms for real-time dynamics simulation
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Journal Articles

A modernized view of coherence pathways applied to magnetic resonance experiments in unstable, inhomogeneous fields

Editor’s Pick
Alec A. Beaton, Alexandria Guinness, John M. Franck
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174204 (2022)
https://doi.org/10.1063/5.0105388
Published: November 2022
View articletitled, A modernized view of coherence pathways applied to magnetic resonance experiments in unstable, inhomogeneous fields
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Includes: Supplementary data
Journal Articles

Perturbative theoretical model of electronic transient circular dichroism spectroscopy of molecular aggregates

Paul C. Arpin, Daniel B. Turner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 154101 (2022)
https://doi.org/10.1063/5.0119626
Published: October 2022
View articletitled, Perturbative theoretical model of electronic transient circular dichroism spectroscopy of molecular aggregates
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Journal Articles

Electronic absorption spectra from off-diagonal quantum master equations

Yifan Lai, Eitan Geva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 104115 (2022)
https://doi.org/10.1063/5.0106888
Published: September 2022
View articletitled, Electronic absorption spectra from off-diagonal quantum master equations
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Journal Articles

Quantum dynamics of the photoinduced charge separation in a symmetric donor–acceptor–donor triad: The role of vibronic couplings, symmetry and temperature

David Picconi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184105 (2022)
https://doi.org/10.1063/5.0089887
Published: May 2022
View articletitled, Quantum dynamics of the photoinduced charge separation in a symmetric donor–acceptor–donor triad: The role of vibronic couplings, symmetry and temperature
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Includes: Supplementary data
Journal Articles

Disordered ensembles of strongly coupled single-molecule plasmonic picocavities as nonlinear optical metamaterials

Felipe Herrera, Marina Litinskaya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114702 (2022)
https://doi.org/10.1063/5.0080063
Published: March 2022
View articletitled, Disordered ensembles of strongly coupled single-molecule plasmonic picocavities as nonlinear optical metamaterials
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Journal Articles

Simulating the dynamics of electronic observables via reduced-dimensionality generalized quantum master equations

Ellen Mulvihill, Eitan Geva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 044119 (2022)
https://doi.org/10.1063/5.0078040
Published: January 2022
View articletitled, Simulating the dynamics of electronic observables via reduced-dimensionality generalized quantum master equations
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Includes: Supplementary data
Journal Articles

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Featured
Alan Scheidegger, Jiří Vaníček, Nikolay V. Golubev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 034104 (2022)
https://doi.org/10.1063/5.0076609
Published: January 2022
View articletitled, Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
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Journal Articles

Vibrational dynamics of iron pentacarbonyl in cryogenic matrices

Raphaël Thon, Wutharath Chin, Didier Chamma, Mindaugas Jonusas, Jean-Pierre Galaup, Claudine Crépin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 024301 (2022)
https://doi.org/10.1063/5.0073080
Published: January 2022
View articletitled, Vibrational dynamics of iron pentacarbonyl in cryogenic matrices
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Includes: Supplementary data
Journal Articles

Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems

K. Komarova, Francoise Remacle, R. D. Levine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204110 (2021)
https://doi.org/10.1063/5.0072351
Published: November 2021
View articletitled, Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems
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Includes: Supplementary data
Journal Articles

On simulating the dynamics of electronic populations and coherences via quantum master equations based on treating off-diagonal electronic coupling terms as a small perturbation

Yifan Lai, Eitan Geva
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204101 (2021)
https://doi.org/10.1063/5.0069313
Published: November 2021
View articletitled, On simulating the dynamics of electronic populations and coherences via quantum master equations based on treating off-diagonal electronic coupling terms as a small perturbation
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