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Journal Articles

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

Simon P. Neville, Michael S. Schuurman

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

Includes: Supplementary data

Journal Articles

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

Teagan Shane Costain, Victoria Ogden, Simon P. Neville, Michael S. Schuurman

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

Journal Articles

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

Heyuan Liu, Meixia Ruan, Pengcheng Mao, Zhuan Wang, Hailong Chen, Yuxiang Weng

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

Journal Articles

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

Michael Riedl, Thomas Renger, Joachim Seibt

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

Includes: Supplementary data

Journal Articles

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

S. Ahad, C. Lin, M. Reppert

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

Includes: Supplementary data

Journal Articles

Chlorophyll and pheophytin protonated and deprotonated ions: Observation and theory

M. Diop, M. El-Hayek, J. Attard, A. Muhieddine, V. Veremeienko, S. Soorkia, Ph. Carbonnière, A. de la Lande, B. Soep, N. Shafizadeh

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

Includes: Supplementary data

Journal Articles

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

Souloke Sen, Bruno Senjean, Lucas Visscher

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

Includes: Supplementary data

Journal Articles

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

Kevin Curtis, Olajumoke Adeyiga, Olabisi Suleiman, Samuel O. Odoh

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

Includes: Supplementary data

Journal Articles

An efficient protocol for excited states of large biochromophores

Oliver Feighan, Frederick R. Manby, Susannah Bourne-Worster

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

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

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

Includes: Supplementary data

Journal Articles

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

Yuri E. Kandrashkin, Art van der Est

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

Journal Articles

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

J. A. Nöthling, Tomáš Mančal, T. P. J. Krüger

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

Includes: Supplementary data

Journal Articles

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

Austėja Mikalčiūtė, Andrius Gelzinis, Mindaugas Mačernis, Claudia Büchel, Bruno Robert, Leonas Valkunas, Jevgenij Chmeliov

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

Includes: Supplementary data

Journal Articles

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

Benjamin Helmich-Paris

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

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?

Julia Nowak, Janin Füller, Peter Jomo Walla

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?

Journal Articles

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

Mattia Russo, Anna Paola Casazza, Giulio Cerullo, Stefano Santabarbara, Margherita Maiuri

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

Includes: Supplementary data

Journal Articles

Two-dimensional electronic spectroscopy of the Q_x to Q_y relaxation of chlorophylls a in photosystem II core complex

Thanh Nhut Do, Hoang Long Nguyen, Stefano Caffarri, Howe-Siang Tan

J. Chem. Phys. 156, 145102 (2022)

https://doi.org/10.1063/5.0079500

Published: April 2022

View article titled, Two-dimensional electronic spectroscopy of the Qx to Qy relaxation of chlorophylls a in photosystem II core complex

Journal Articles

Ultrafast excitation quenching by the oxidized photosystem II reaction center

Parveen Akhtar, Gábor Sipka, Wenhui Han, Xingyue Li, Guangye Han, Jian-Ren Shen, Győző Garab, Howe-Siang Tan, Petar H. Lambrev

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

Includes: Supplementary data

Journal Articles

Excited states of chlorophyll a and b in solution by time-dependent density functional theory

Zhe Zhu, Masahiro Higashi, Shinji Saito

J. Chem. Phys. 156, 124111 (2022)

https://doi.org/10.1063/5.0083395

Published: March 2022

View article titled, Excited states of chlorophyll a and b in solution by time-dependent density functional theory

Includes: Supplementary data

Journal Articles

Vibrational and vibronic coherences in the energy transfer process of light-harvesting complex II revealed by two-dimensional electronic spectroscopy

Ruidan Zhu, Meixia Ruan, Hao Li, Xuan Leng, Jiading Zou, Jiayu Wang, Hailong Chen, Zhuan Wang, Yuxiang Weng

J. Chem. Phys. 156, 125101 (2022)

https://doi.org/10.1063/5.0082280

Published: March 2022

View article titled, Vibrational and vibronic coherences in the energy transfer process of light-harvesting complex II revealed by two-dimensional electronic spectroscopy

Includes: Supplementary data

NARROW

Topics

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

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

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

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

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

Chlorophyll and pheophytin protonated and deprotonated ions: Observation and theory

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

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

An efficient protocol for excited states of large biochromophores

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

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

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

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

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

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?

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

Two-dimensional electronic spectroscopy of the Q_x to Q_y relaxation of chlorophylls a in photosystem II core complex

Ultrafast excitation quenching by the oxidized photosystem II reaction center

Excited states of chlorophyll a and b in solution by time-dependent density functional theory

Vibrational and vibronic coherences in the energy transfer process of light-harvesting complex II revealed by two-dimensional electronic spectroscopy

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