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Design of Organic Dyes and Cobalt Polypyridine Redox Mediators for High-Efficiency Dye-Sensitized Solar Cells
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Electronic excitation dynamics in multichromophoric systems described via a polaron-representation master equation
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Electron Transfer Reactions in Condensed Phases
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The fundamental role of quantized vibrations in coherent light harvesting by cryptophyte algae
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Surface-hopping dynamics of a spin-boson system
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Theoretical examination of quantum coherence in a photosynthetic system at physiological temperature
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Organic Redox Couples and Organic Counter Electrode for Efficient Organic Dye-Sensitized Solar Cells
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Simulation of Coherent Nonadiabatic Dynamics Using Classical Trajectories
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Ring polymer molecular dynamics with surface hopping
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Control of long-range electron transfer in dynamically disordered molecular systems by an external periodic field
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Evidence for wavelike energy transfer through quantum coherence in photosynthetic systems
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Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase
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Mixed quantum-classical surface hopping dynamics
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Mixed quantum–classical dynamics
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Coherence Dynamics in Photosynthesis: Protein Protection of Excitonic Coherence
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Equilibrium Fermi’s Golden Rule Charge Transfer Rate Constants in the Condensed Phase: The Linearized Semiclassical Method vs Classical Marcus Theory
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Sequential short-time propagation of quantum classical dynamics
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Donor-to-Donor vs Donor-to-Acceptor Interfacial Charge Transfer States in the Phthalocyanine–Fullerene Organic Photovoltaic System
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Energy transfer in structured and unstructured environments: Master equations beyond the Born-Markov approximations
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Quantum-classical Liouville dynamics of nonadiabatic proton transfer
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Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes
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Sampling of quantum dynamics at long time
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Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
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Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules
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A variational solution of the time-dependent Schrodinger equation
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Chemical and Electrochemical Electron-Transfer Theory
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A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction
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Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties
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Calculation from First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor–Acceptor Systems
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Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics
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Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces
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BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection
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Coherent Intrachain Energy Migration in a Conjugated Polymer at Room Temperature
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Non-Condon equilibrium Fermi’s golden rule electronic transition rate constants via the linearized semiclassical method
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Entropic Changes Control the Charge Separation Process in Triads Mimicking Photosynthetic Charge Separation
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Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry †
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Nonequilibrium Fermi’s Golden Rule Charge Transfer Rates via the Linearized Semiclassical Method
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Effect of friction on electron transfer in biomolecules
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Molecular dynamics with electronic transitions
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Bridge‐assisted electron transfer driven by dichotomically fluctuating tunneling coupling
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Reduced hierarchy equations of motion approach with Drude plus Brownian spectral distribution: Probing electron transfer processes by means of two-dimensional correlation spectroscopy
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Photoinduced Charge Separation and Charge Recombination to a Triplet State in a Carotene−Porphyrin−Fullerene Triad
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Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations
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Semiclassical-limit molecular dynamics on multiple electronic surfaces
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Simulating quantum dynamics in classical environments
- Sergi, Alessandro; Kernan, Donal Mac; Ciccotti, Giovanni
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 110, Issue 2
https://doi.org/10.1007/s00214-003-0456-0
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Surface Hopping by Consensus
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PROTON-COUPLED ELECTRON TRANSFER: A Reaction Chemist's View
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Chemical Dynamics in Condensed Phases
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