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Journal Articles

Complete exciton Hamiltonian for photosynthetic pigment–protein complexes

Open Access
Austėja Mikalčiūtė, Darius Abramavičius
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164109 (2025)
https://doi.org/10.1063/5.0258368
Published: April 2025
View article titled, Complete exciton Hamiltonian for photosynthetic pigment–protein complexes
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Journal Articles

Probing exciton diffusion dynamics in photosynthetic supercomplexes via exciton–exciton annihilation

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Kunyan Zhang, Tsung-Yen Lee, Shiun-Jr Yang, Trisha Bhagde, Masakazu Iwai, Graham R. Fleming
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164201 (2025)
https://doi.org/10.1063/5.0251771
Published: April 2025
View article titled, Probing exciton diffusion dynamics in photosynthetic supercomplexes via exciton–exciton annihilation
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Journal Articles

A molecular dynamics simulation study of EthylChlorophyllide A molecules confined in a SiO2 nanoslit

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Danilo Roccatano, Khadga Jung Karki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144703 (2024)
https://doi.org/10.1063/5.0233264
Published: October 2024
View article titled, A molecular dynamics simulation study of EthylChlorophyllide A molecules confined in a SiO2 nanoslit
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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 article titled, 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

A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states

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Teagan Shane Costain, Victoria Ogden, Simon P. Neville, Michael S. Schuurman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224106 (2024)
https://doi.org/10.1063/5.0210897
Published: June 2024
View article titled, A DFT/MRCI Hamiltonian parameterized using only ab initio data: I. valence excited states
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Journal Articles

Unraveling the excited-state vibrational cooling dynamics of chlorophyll-a using femtosecond broadband fluorescence spectroscopy

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Heyuan Liu, Meixia Ruan, Pengcheng Mao, Zhuan Wang, Hailong Chen, Yuxiang Weng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 205101 (2024)
https://doi.org/10.1063/5.0203819
Published: May 2024
View article titled, Unraveling the excited-state vibrational cooling dynamics of chlorophyll-a using femtosecond broadband fluorescence spectroscopy
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Journal Articles

Theory of 2D electronic spectroscopy of water soluble chlorophyll-binding protein (WSCP): Signatures of Chl b derivate

Open Access
Michael Riedl, Thomas Renger, Joachim Seibt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184114 (2024)
https://doi.org/10.1063/5.0200876
Published: May 2024
View article titled, Theory of 2D electronic spectroscopy of water soluble chlorophyll-binding protein (WSCP): Signatures of Chl b derivate
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Includes: Supplementary data
Journal Articles

PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations

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S. Ahad, C. Lin, M. Reppert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154111 (2024)
https://doi.org/10.1063/5.0198443
Published: April 2024
View article titled, PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations
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Includes: Supplementary data
Journal Articles

Chlorophyll and pheophytin protonated and deprotonated ions: Observation and theory

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M. Diop, M. El-Hayek, J. Attard, A. Muhieddine, V. Veremeienko, S. Soorkia, Ph. Carbonnière, A. de la Lande, B. Soep, N. Shafizadeh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194308 (2023)
https://doi.org/10.1063/5.0174351
Published: November 2023
View article titled, Chlorophyll and pheophytin protonated and deprotonated ions: Observation and theory
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Includes: Supplementary data
Journal Articles

Characterization of excited states in time-dependent density functional theory using localized molecular orbitals

Open Access
Souloke Sen, Bruno Senjean, Lucas Visscher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054115 (2023)
https://doi.org/10.1063/5.0137729
Published: February 2023
View article titled, Characterization of excited states in time-dependent density functional theory using localized molecular orbitals
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Includes: Supplementary data
Journal Articles

Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps

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Kevin Curtis, Olajumoke Adeyiga, Olabisi Suleiman, Samuel O. Odoh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024116 (2023)
https://doi.org/10.1063/5.0133727
Published: January 2023
View article titled, Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps
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Includes: Supplementary data
Journal Articles

An efficient protocol for excited states of large biochromophores

Open Access
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

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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
Journal Articles

A two-site triplet exciton hopping model: Application to 3P700

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Yuri E. Kandrashkin, Art van der Est
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224109 (2022)
https://doi.org/10.1063/5.0132157
Published: December 2022
View article titled, A two-site triplet exciton hopping model: Application to 3P700
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Journal Articles

Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling

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J. A. Nöthling, Tomáš Mančal, T. P. J. Krüger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 095103 (2022)
https://doi.org/10.1063/5.0100977
Published: September 2022
View article titled, Accuracy of approximate methods for the calculation of absorption-type linear spectra with a complex system–bath coupling
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Includes: Supplementary data
Journal Articles

Structure-based model of fucoxanthin–chlorophyll protein complex: Calculations of chlorophyll electronic couplings

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Austėja Mikalčiūtė, Andrius Gelzinis, Mindaugas Mačernis, Claudia Büchel, Bruno Robert, Leonas Valkunas, Jevgenij Chmeliov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 234101 (2022)
https://doi.org/10.1063/5.0092154
Published: June 2022
View article titled, Structure-based model of fucoxanthin–chlorophyll protein complex: Calculations of chlorophyll electronic couplings
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Includes: Supplementary data
Journal Articles

A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions

Open Access
Benjamin Helmich-Paris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204104 (2022)
https://doi.org/10.1063/5.0090447
Published: May 2022
View article titled, A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions
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Journal Articles

Combined contributions of carotenoids and chlorophylls in two-photon spectra of photosynthetic pigment–protein complexes—A new way to quantify carotenoid dark state to chlorophyll energy transfer?

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Julia Nowak, Janin Füller, Peter Jomo Walla
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 191103 (2022)
https://doi.org/10.1063/5.0089420
Published: May 2022
View article titled, Combined contributions of carotenoids and chlorophylls in two-photon spectra of photosynthetic pigment–protein complexes—A new way to quantify carotenoid dark state to chlorophyll energy transfer?
Open the PDF for Combined contributions of carotenoids and chlorophylls in two-photon spectra of photosynthetic pigment–protein complexes—A new way to quantify carotenoid dark state to chlorophyll energy transfer? in another window
Journal Articles

Ultrafast excited state dynamics in the monomeric and trimeric photosystem I core complex of Spirulina platensis probed by two-dimensional electronic spectroscopy

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Mattia Russo, Anna Paola Casazza, Giulio Cerullo, Stefano Santabarbara, Margherita Maiuri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 164202 (2022)
https://doi.org/10.1063/5.0078911
Published: April 2022
View article titled, Ultrafast excited state dynamics in the monomeric and trimeric photosystem I core complex of Spirulina platensis probed by two-dimensional electronic spectroscopy
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Includes: Supplementary data
Journal Articles

Ultrafast excitation quenching by the oxidized photosystem II reaction center

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Parveen Akhtar, Gábor Sipka, Wenhui Han, Xingyue Li, Guangye Han, Jian-Ren Shen, Győző Garab, Howe-Siang Tan, Petar H. Lambrev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 145101 (2022)
https://doi.org/10.1063/5.0086046
Published: April 2022
View article titled, Ultrafast excitation quenching by the oxidized photosystem II reaction center
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Includes: Supplementary data