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Ultrafast Charge-Transfer Dynamics at the Boron Subphthalocyanine Chloride/C 60 Heterojunction: Comparison between Experiment and Theory
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Photoinduced Charge Generation and Recombination Dynamics in Model Donor/Acceptor Pairs for Organic Solar Cell Applications: A Full Quantum-Chemical Treatment
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Synthesis, X-ray Diffraction and Computational Study of the Crystal Packing of Polycyclic Hydrocarbons Featuring Aromatic and Perfluoroaromatic Rings Condensed in the Same Molecule: 1,2,3,4-Tetrafluoronaphthalene, -anthracene and -phenanthrene
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Nonequilibrium Fermi’s Golden Rule Charge Transfer Rates via the Linearized Semiclassical Method
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A well-tempered density functional theory of electrons in molecules
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Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights
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Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels
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Theory of multichromophoric coherent resonance energy transfer: A polaronic quantum master equation approach
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Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates
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Extracting electron transfer coupling elements from constrained density functional theory
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Polarization Energies in Oligoacene Semiconductor Crystals
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The Strength of Parallel-Displaced Arene−Arene Interactions in Chloroform
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Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori , Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution
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Calculating Off-Site Excitations in Symmetric Donor–Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals
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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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