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Journal Articles

First-principles simulation of excitation energy transfer and transient absorption spectroscopy in the CP29 light-harvesting complex

Piermarco Saraceno, Vladislav Sláma, Lorenzo Cupellini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184112 (2023)
https://doi.org/10.1063/5.0170295
Published: November 2023
View article titled, First-principles simulation of excitation energy transfer and transient absorption spectroscopy in the CP29 light-harvesting complex
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Includes: Supplementary data
Journal Articles

Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach

Fujie Tang, Kefeng Shi, Xifan Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174501 (2023)
https://doi.org/10.1063/5.0167999
Published: November 2023
View article titled, Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach
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Journal Articles

A multi-state mapping approach to surface hopping

Johan E. Runeson, David E. Manolopoulos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094115 (2023)
https://doi.org/10.1063/5.0158147
Published: September 2023
View article titled, A multi-state mapping approach to surface hopping
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Journal Articles

The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle

Minhal Hasham, Philippe B. Green, Samihat Rahman, Francisco Yarur Villanueva, Christian J. Imperiale, Maxine J. Kirshenbaum, Mark W. B. Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074704 (2023)
https://doi.org/10.1063/5.0159681
Published: August 2023
View article titled, The smallest PbS nanocrystals pervasively show decreased brightness, linked to surface-mediated decay on the average particle
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Includes: Supplementary data
Journal Articles

Two-dimensional fluorescence excitation spectroscopy: A novel technique for monitoring excited-state photophysics of molecular species with high time and frequency resolution

Jianmin Yang, Maxim F. Gelin, Lipeng Chen, František Šanda, Erling Thyrhaug, Jürgen Hauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 074201 (2023)
https://doi.org/10.1063/5.0156297
Published: August 2023
View article titled, Two-dimensional fluorescence excitation spectroscopy: A novel technique for monitoring excited-state photophysics of molecular species with high time and frequency resolution
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Journal Articles

Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes

Abhilash Patra, Anna I. Krylov, Shaama Mallikarjun Sharada
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064101 (2023)
https://doi.org/10.1063/5.0158061
Published: August 2023
View article titled, Simulating excited-state complex ensembles: Fluorescence and solvatochromism in amine-arene exciplexes
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Includes: Supplementary data
Journal Articles

Non-local dielectric effects in nanoscience

Archana Raja, Louis E. Brus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 020901 (2023)
https://doi.org/10.1063/5.0150293
Published: July 2023
View article titled, Non-local dielectric effects in nanoscience
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Journal Articles

Photophysics in emerging photovoltaics

Nicholas E. Jackson, Joseph M. Luther, Brett M. Savoie, Kaifeng Wu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 020401 (2023)
https://doi.org/10.1063/5.0161842
Published: July 2023
View article titled, Photophysics in emerging photovoltaics
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Journal Articles

High-order pump–probe and high-order two-dimensional electronic spectroscopy on the example of squaraine oligomers

Julian Lüttig, Peter A. Rose, Pavel Malý, Arthur Turkin, Michael Bühler, Christoph Lambert, Jacob J. Krich, Tobias Brixner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 234201 (2023)
https://doi.org/10.1063/5.0139090
Published: June 2023
View article titled, High-order pump–probe and high-order two-dimensional electronic spectroscopy on the example of squaraine oligomers
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Includes: Supplementary data
Journal Articles

PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics

Sohang Kundu, Nancy Makri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224801 (2023)
https://doi.org/10.1063/5.0151748
Published: June 2023
View article titled, <sc>PathSum</sc>: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics
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Journal Articles

Waveguided energy transfer in pseudo-two-dimensional systems

Hrishikesh Somayaji, Gregory D. Scholes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224107 (2023)
https://doi.org/10.1063/5.0145540
Published: June 2023
View article titled, Waveguided energy transfer in pseudo-two-dimensional systems
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Journal Articles

Systematic investigation of coupling between symmetric and antisymmetric stretches of D2O in CHCl3 by 2D IR

Hyejin Kwon, Koji Osawa, Jin Gyu Seol, Siheon Sung, Doseok Kim, Yung Sam Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214303 (2023)
https://doi.org/10.1063/5.0142700
Published: June 2023
View article titled, Systematic investigation of coupling between symmetric and antisymmetric stretches of D<sub>2</sub>O in CHCl<sub>3</sub> by 2D IR
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Includes: Supplementary data
Journal Articles

Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach

Tarun Gera, Lipeng Chen, Alexander Eisfeld, Jeffrey R. Reimers, Elliot J. Taffet, Doran I. G. B. Raccah
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174103 (2023)
https://doi.org/10.1063/5.0141882
Published: May 2023
View article titled, Simulating optical linear absorption for mesoscale molecular aggregates: An adaptive hierarchy of pure states approach
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Includes: Supplementary data
Journal Articles

Comparing semiclassical mean-field and 1-exciton approximations in evaluating optical response under strong light–matter coupling conditions

Bingyu Cui, Maxim Sukharev, Abraham Nitzan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164113 (2023)
https://doi.org/10.1063/5.0146984
Published: April 2023
View article titled, Comparing semiclassical mean-field and 1-exciton approximations in evaluating optical response under strong light–matter coupling conditions
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Includes: Supplementary data
Journal Articles

Electron scattering with ethane adsorbed on rare gas multilayers: Hole transfer, coulomb decay, and ion dissociation

Sramana Kundu, Hang Hu, Xiaosong Li, Micah Schaible, Thomas M. Orlando
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124309 (2023)
https://doi.org/10.1063/5.0099594
Published: March 2023
View article titled, Electron scattering with ethane adsorbed on rare gas multilayers: Hole transfer, coulomb decay, and ion dissociation
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Includes: Supplementary data
Journal Articles

Dynamics of an excitation-transfer trimer: Interference, coherence, Berry’s phase development, and vibrational control of non-adiabaticity

Jeffrey A. Cina
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124307 (2023)
https://doi.org/10.1063/5.0139174
Published: March 2023
View article titled, Dynamics of an excitation-transfer trimer: Interference, coherence, Berry’s phase development, and vibrational control of non-adiabaticity
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Journal Articles

Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems

Richard Einsele, Joscha Hoche, Roland Mitrić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044121 (2023)
https://doi.org/10.1063/5.0136844
Published: January 2023
View article titled, Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems
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Journal Articles

Calculation of exciton couplings based on density functional tight-binding coupled to state-interaction state-averaged ensemble-referenced Kohn–Sham approach

Tae In Kim, In Seong Lee, Hwon Kim, Seung Kyu Min
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044106 (2023)
https://doi.org/10.1063/5.0132361
Published: January 2023
View article titled, Calculation of exciton couplings based on density functional tight-binding coupled to state-interaction state-averaged ensemble-referenced Kohn–Sham approach
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Journal Articles

An efficient protocol for excited states of large biochromophores

Oliver Feighan, Frederick R. Manby, Susannah Bourne-Worster
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024107 (2023)
https://doi.org/10.1063/5.0132417
Published: January 2023
View article titled, An efficient protocol for excited states of large biochromophores
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Includes: Supplementary data
Journal Articles

Extracting the excitonic Hamiltonian of a chlorophyll dimer from broadband two-dimensional electronic spectroscopy

Kristina Zakutauskaitė, Mindaugas Mačernis, Hoang H. Nguyen, Jennifer P. Ogilvie, Darius Abramavičius
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 015103 (2023)
https://doi.org/10.1063/5.0108166
Published: January 2023
View article titled, Extracting the excitonic Hamiltonian of a chlorophyll dimer from broadband two-dimensional electronic spectroscopy
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Includes: Supplementary data