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Multi-state harmonic models with globally shared bath for nonadiabatic dynamics in the condensed phase.
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TLDR
In this article, a multi-state harmonic (MSH) model for photo-induced charge transfer was constructed for an organic photovoltaic carotenoid-porphyrin-C60 molecular triad dissolved in explicit tetrahydrofuran solvent.Citations
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All-Atom Nonadiabatic Semiclassical Mapping Dynamics for Photoinduced Charge Transfer of Organic Photovoltaic Molecules in Explicit Solvents.
Zhubin Hu,Xiang Sun +1 more
TL;DR: In this article , the first all-atom simulation of the photoinduced charge-transfer dynamics of a prototypical organic photovoltaic carotenoid-porphyrin-C60 molecular triad in explicit tetrahydrofuran is presented.
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Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transfer.
TL;DR: In this paper , an imaginary-time open-chain path-integral (OCPI) approach was proposed for evaluating the two-state symmetrized quantum time correlation functions (TCFs) involving two states.
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Effects of Heterogeneous Protein Environment on Excitation Energy Transfer Dynamics in the Fenna-Matthews-Olson Complex.
Zhubin Hu,Zengkui Liu,Xiang Sun +2 more
TL;DR: In this article , the effects of heterogeneous protein environment on EET in FMO complexes from Prosthecochloris aestuarii and Chlorobium tepidum, specifically including realistic spectral density, site-dependent reorganization energies, and system-bath couplings are investigated.
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2021 JCP Emerging Investigator Special Collection.
Michele Ceriotti,Lasse Jensen,David E. Manolopoulos,Todd Martinez,David R. Reichman,Francesco Sciortino,C. David Sherrill,Q. Shi,Carlos Vega,Lai-Sheng Wang,Emily A. Weiss,Xiaoyang Zhu,Jenny Stein,Tianquan Lian +13 more
TL;DR: In this article , the authors present a survey of the state of the art in bioinformatics and biomedicine research, including the following papers: http://www.firstpage
References
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Journal ArticleDOI
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
Journal ArticleDOI
Bemerkung über die angenäherte Gültigkeit der klassischen Mechanik innerhalb der Quantenmechanik
TL;DR: Aus der Schrodingerschen Gleichung last sich durch eine kurze elementare Rechnung ohne Veruachlassigung die Beziehung as mentioned in this paper.
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How Proteins Trigger Excitation Energy Transfer in the FMO Complex of Green Sulfur Bacteria
Julia Adolphs,Thomas Renger +1 more
TL;DR: A simple electrostatic method is presented and applied to the Fenna-Matthews-Olson (FMO) complex of Prosthecochloris aestuarii and Chlorobium tepidum, allowing for the first time to reach agreement between experimental optical spectra and calculations based on transition energies of pigments that are calculated in large part independently, rather than fitted to the spectra.
Journal ArticleDOI
A classical analog for electronic degrees of freedom in nonadiabatic collision processes
TL;DR: In this paper, a formal exact classical analog for a finite dimensional (in Hilbert space) quantum mechanical system is defined for the electronic degrees of freedom in a molecular collision system, and the combination of this with the usual classical description of the heavy particle (i.e., nuclear) motion provides a completely classical model for electronic and heavy particle degree of freedom.
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Semiclassical Description of Nonadiabatic Quantum Dynamics
Gerhard Stock,Michael Thoss +1 more
TL;DR: In this article, a semiclassical approach is presented that allows us to extend the usual Van Vleck-Gutzwiller formulation to the description of nonadiabatic quantum dynamics on coupled potential energy surfaces.
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