Article
Chemistry, Physical
Fulu Zheng, Lipeng Chen, Jianbo Gao, Yang Zhao
Summary: The study successfully tackles the challenge of accurately simulating exciton-phonon dynamics in photosynthetic systems by combining different methods and applying the algorithm to large systems. Experimental results show that energy transfer is faster in 2D nanoarrays than in 1D chains, due to the availability of more propagating channels.
Review
Biochemistry & Molecular Biology
Heiko Lokstein, Gernot Renger, Jan P. Goetze
Summary: Chlorophylls, bacteriochlorophylls, and carotenoids are important pigments in photosynthetic organisms, playing a crucial role in light-harvesting and energy transformation. Recent research has made significant progress in understanding the structures and functions of light-harvesting complexes, reaction centers, and photosystems, highlighting the importance of these complexes in adapting to environmental conditions and regulating energy processes. The structural diversity in photosynthetic antenna designs is becoming increasingly apparent, with light-harvesting complexes commonly forming trimeric structures.
Article
Multidisciplinary Sciences
Fan Wu, Daniel Finkelstein-Shapiro, Mao Wang, Ilmari Rosenkampff, Arkady Yartsev, Torbjorn Pascher, Tu C. Nguyen-Phan, Richard Cogdell, Karl Borjesson, Tonu Pullerits
Summary: In this study, the authors experimentally investigated the dynamics of exciton-polaritons in a photosynthetic protein and found evidence of rapid energy transfer to dark polariton states.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Kazuhiro J. Fujimoto, Takumi Minoda, Takeshi Yanai
Summary: This study theoretically investigates excited states of two types of bacteriochlorophyll aggregates in photosynthetic light-harvesting complexes, revealing that the spectral redshift of B800 is mainly due to electrostatic interaction while that of B850 is attributed to excitonic coupling. Additionally, interchromophore charge transfer plays a crucial role in the spectral redshift of B850.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Organic
Yi-Xiong Hu, Pei-Pei Jia, Chang-Wei Zhang, Xing-Dong Xu, Yanfei Niu, Xiaoli Zhao, Qian Xu, Lin Xu, Hai-Bo Yang
Summary: A dual-donor artificial light-harvesting system was efficiently constructed through hierarchical self-assembly approaches involving metal-ligand coordination interactions, host-guest interactions, and hydrophobic interactions, demonstrating higher energy transfer efficiency and antenna effects compared to a model single-donor artificial LHS. This research provides an efficient strategy for constructing artificial LHSs with high energy transfer efficiency and antenna effects.
ORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Physical
Lubna Salah, Saad Makhseed, Basma Ghazal, Ahmed Abdel Nazeer, Marc K. Etherington, Carlito S. Ponseca Jr, Chunyong Li, Andrew P. Monkman, Andrew Danos, Ali Shuaib
Summary: In this study, a new energy transfer material called zinc(ii) phthalocyanine-pyrene (ZnPcPy) is presented, inspired by natural light-harvesting antenna arrays. The ZnPcPy system facilitates efficient energy transfer from covalently linked pyrene (Py) donor chromophores to the emissive central zinc(ii) phthalocyanine (ZnPc) core. Comparative analysis shows that the covalently linked ZnPcPy system has a superior light-harvesting performance, with energy transfer rates 9705 times higher than an equivalent mixture of ZnPc and MePy.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Biochemistry & Molecular Biology
Kazuhiro J. Fujimoto
Summary: The photo-functional chromophore retinal demonstrates diverse optical absorption properties depending on its interactions with proteins and other chromophores. Quantum chemical calculations have revealed molecular mechanisms underlying light absorption in rhodopsins, providing insights into unique optical properties and strategies for artificial design.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2021)
Article
Chemistry, Physical
Gustavo Mondragon-Solorzano, Jacinto Sandoval-Lira, Jorge Nochebuena, G. Andres Cisneros, Joaquin Barroso-Flores
Summary: Various photosynthetic organisms have evolved to adapt to different lighting conditions on Earth by absorbing light of different wavelengths. Blastochloris viridis is capable of remarkably red-shifted absorption at 1015 nm, lower in energy than its main constituent pigment BChl-b. The red-shifting phenomenon is primarily attributed to the conformation and exciton delocalization of bacteriochlorin rings, while H-bonding pigment-protein interactions play a role in conformational stabilization and orientation.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Plant Sciences
Yoshifumi Ueno, Seiji Akimoto
Summary: In response to changes in light intensity and quality, glaucophytes adjust their light-harvesting and energy transfer processes for optimal photosynthetic activity. This study found that the glaucophyte Cyanophora paradoxa modifies its light-harvesting abilities and energy transfer processes in response to different light conditions, with higher efficiency under blue light and lower efficiency under green, yellow, and red lights. Intense green, yellow, and red lights also induced detachment of the light-harvesting antennas. These findings highlight the importance of light adaptation in glaucophytes.
PHOTOSYNTHESIS RESEARCH
(2023)
Review
Chemistry, Physical
Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Giovanni Granucci, Benedetta Mennucci
Summary: Multiscale models combining quantum mechanical and classical descriptions are popular for simulating properties and processes of complex systems. However, the application of these models to light-driven processes is relatively new and some methodological and numerical problems remain to be solved, especially for the polarizable formulation.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72
(2021)
Article
Chemistry, Physical
Leonardo F. Calderon, Chern Chuang, Paul Brumer
Summary: Research shows that vibrations resonant with the energy difference between exciton states in photosynthetic dimers only have a marginal effect on energy transfer and quantum coherence compared to non-resonant vibrations under natural incoherent light excitation conditions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Zhen Tang, Boxiao Shao, Wei Wu, Peifeng Su
Summary: In this study, a new energy decomposition analysis method called GKS-EDA(TD) is proposed to investigate intermolecular interactions in systems where one monomer is in a singly excited state and others are in their ground states. Based on computational results, GKS-EDA(TD) divides the total interaction energy with excited states into several components. The method is applied to explore intermolecular interactions and excitation energy contribution in C60 nucleic acid base complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Multidisciplinary
Yaming Yan, Yanying Liu, Tao Xing, Qiang Shi
Summary: This article reviews theoretical studies of photosynthetic light-harvesting complexes using the nonperturbative hierarchical equations of motion (HEOM) approach to simulate EET dynamics and spectroscopic signals. The results demonstrate the effectiveness of the HEOM method in understanding EET pathways and quantum effects in these complexes through simulations.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Anil Reddy-Marri, Edoardo Marchini, Valentin Diez Cabanes, Roberto Argazzi, Mariachiara Pastore, Stefano Caramori, Philippe C. Gros
Summary: Fe(ii) pyridyl-NHC sensitizers with thienylcyanoacrylic (ThCA) anchoring groups were designed to improve metal to surface charge separation and the light harvesting window in FeSSCs. The introduction of the ThCA moiety significantly expanded the spectral response and photocurrent compared to carboxylic analogues. Co-sensitization using a mixture of carboxylic and ThCA-iron complex achieved panchromatic absorption up to 800 nm and the highest reported photocurrent and efficiency (J(sc): 9 mA cm(-2) and PCE: 2%) for an FeSSC.
Article
Chemistry, Physical
Rong-Zhen Zhang, Hui Liu, Cheng-Long Xin, Ning Han, Chao-Qun Ma, Shengsheng Yu, Yue-Bo Wang, Ling-Bao Xing
Summary: In this study, a triphenylamine modified cyanophenylenevinylene derivative (TPCI) was designed and synthesized, which self-assembled with cucurbit[6]uril (CB[6]) and cucurbit[8]uril (CB[8]) to form supramolecular complexes (TPCI-CB[6]) and supramolecular polymers (TPCI-CB [8]) in aqueous solution. The supramolecular assemblies of TPCI-CB[6] and TPCI-CB[8] not only exhibited high singlet oxygen (1O2) production efficiency as photosensitizers, but also had excellent fluorescence properties in aqueous solution, realizing their application in the construction of artificial light-harvesting systems.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Justin Provazza, David F. Coker
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Justin Provazza, Francesco Segatta, Marco Garavelli, David F. Coker
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
Article
Chemistry, Multidisciplinary
Michael J. Smith, Kyle D. Reichl, Randolph A. Escobar, Thomas J. Heavey, David F. Coker, Scott E. Schaus, John A. Porco
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Chemistry, Physical
S. A. Oh, D. F. Coker, D. A. W. Hutchinson
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Paul Hoerner, Mi Kyung Lee, H. Bernhard Schlegel
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Yuanyang Ren, Kai Wu, David F. Coker, Nick Quirke
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Justin Provazza, David F. Coker
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Mi Kyung Lee, Wen Li, H. Bernhard Schlegel
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Mi Kyung Lee, Paul Hoerner, Wen Li, H. Bernhard Schlegel
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Justin Provazza, Francesco Segatta, David F. Coker
Summary: The newly developed method incorporates a classical external electromagnetic field into nonadiabatic dynamics, allowing for the description of field-driven dynamics and computation of various linear and nonlinear spectroscopic signals. By applying this method to a simple model, the impact of different pulse shapes on experimental signals was explored.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Manav Kumar, Justin Provazza, David F. Coker
Summary: Ensembles of parameterized Frenkel-exciton model Hamiltonians were used to study vibronic spectra of different perylene diimide dimer systems, revealing accurate reproduction of experimental absorption spectra and providing detailed insights into how structural fluctuations and environmental interactions influence the vibronic dynamics and spectroscopy of multi-chromophore complexes in solution.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Justin Provazza, Roel Tempelaar, David F. Coker
Summary: The truncated Wigner approximation is used to explore quantum dynamics in phase space for computing vibronic line shapes in monomer linear optical spectra. Analytic expressions for vibronic line shapes are derived for both equal and unequal frequency shifted harmonic oscillator models along with consideration of nonlinear responses to momentum fluctuations in classical trajectories. Numerical simulations are also conducted for an anharmonic shifted Morse potential model, revealing challenges in describing vibronic line shapes with large relative shifts in potentials.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Amro Dodin, Justin Provazza, David F. Coker, Adam P. Willard
Summary: New theoretical tools are needed to simulate and analyze quantum dynamics at the single-molecule level, and this article presents an efficient method for sampling and simulating individual quantum systems. The study found that quantum coherence dynamics is highly heterogeneous at the single-system level and single systems tend to retain coherence over longer time scales than ensembles. Additionally, a novel thermodynamic entanglement entropy was computed to quantify a thermodynamic driving force favoring system-bath entanglement.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Immunology
Tareq AL-Ahdal, David Coker, Hamzeh Awad, Abdullah Reda, Przemyslaw Zuratynski, Sahamoddin Khailaie
Summary: This study analyzed tweets from Germany during the COVID-19 pandemic and the monkeypox outbreak to examine public concerns. The findings suggest that the public has different views towards these two diseases, with a focus on spread and response during COVID-19 and an impersonal attitude towards monkeypox. The study recommends a targeted and strategic approach in public health campaigns to educate the public about preventive measures and updates.
Article
Chemistry, Physical
Sue Ann Oh, David F. Coker, David A. W. Hutchinson
FARADAY DISCUSSIONS
(2020)