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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

Journal Articles

The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol

Edoardo Cignoni, Vladislav Slama, Lorenzo Cupellini, Benedetta Mennucci

J. Chem. Phys. 156, 120901 (2022)

https://doi.org/10.1063/5.0086275

Published: March 2022

View article titled, The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol

Journal Articles

Energy transfer fluctuation observed by single-molecule spectroscopy of red-shifted bacteriochlorophyll in the homodimeric photosynthetic reaction center

Toru Kondo, Risa Mutoh, Shun Arai, Genji Kurisu, Hirozo Oh-oka, Satoru Fujiyoshi, Michio Matsushita

J. Chem. Phys. 156, 105102 (2022)

https://doi.org/10.1063/5.0077290

Published: March 2022

View article titled, Energy transfer fluctuation observed by single-molecule spectroscopy of red-shifted bacteriochlorophyll in the homodimeric photosynthetic reaction center

Includes: Supplementary data

Journal Articles

Chlorophyll a de-excitation pathways in the LHCII antenna

Alexander V. Ruban, Francesco Saccon

J. Chem. Phys. 156, 070902 (2022)

https://doi.org/10.1063/5.0073825

Published: February 2022

View article titled, Chlorophyll a de-excitation pathways in the LHCII antenna

Journal Articles

Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields

Simon Blaschke, Stella Stopkowicz

J. Chem. Phys. 156, 044115 (2022)

https://doi.org/10.1063/5.0076588

Published: January 2022

View article titled, Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields

Includes: Supplementary data

Journal Articles

Accurate prediction of mutation-induced frequency shifts in chlorophyll proteins with a simple electrostatic model

Amit Srivastava, Safa Ahad, Jacob H. Wat, Mike Reppert

J. Chem. Phys. 155, 151102 (2021)

https://doi.org/10.1063/5.0064567

Published: October 2021

View article titled, Accurate prediction of mutation-induced frequency shifts in chlorophyll proteins with a simple electrostatic model

Includes: Supplementary data

NARROW

Topics

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

The atomistic modeling of light-harvesting complexes from the physical models to the computational protocol

Energy transfer fluctuation observed by single-molecule spectroscopy of red-shifted bacteriochlorophyll in the homodimeric photosynthetic reaction center

Chlorophyll a de-excitation pathways in the LHCII antenna

Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields

Accurate prediction of mutation-induced frequency shifts in chlorophyll proteins with a simple electrostatic model

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