Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.
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C5'- and C3'-sugar radicals produced via photo-excitation of one-electron oxidized adenine in 2'-deoxyadenosine and its derivativesThe photochemistry of transition metal complexes using density functional theoryExcited-State Dipole and Quadrupole Moments: TD-DFT versus CC20-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life CompoundsAromatic difluoroboron β-diketonate complexes: effects of π-conjugation and media on optical properties.Mechanisms for ultrafast nonradiative relaxation in electronically excited eumelanin constituents.Ab initio studies of two-photon absorption of some stilbenoid chromophores.Optical properties of gas-phase tryptophan-silver cations: charge transfer from the indole ring to the silver atom.Laser-induced nuclear magnetic resonance splitting in hydrocarbons.Synthesis and characterization of organic dyes containing various donors and acceptors.The charge-transfer properties of the S2 state of fucoxanthin in solution and in fucoxanthin chlorophyll-a/c2 protein (FCP) based on stark spectroscopy and molecular-orbital theoryAerobic damage to [FeFe]-hydrogenases: activation barriers for the chemical attachment of O2.Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation.Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory.The lifetime and efficiency of triplet-triplet fluorescence from the excited state of a TMM biradical determined using transient emission spectroscopy by two-color two-laser flash photolysis.Spectral and electronic properties of nitrosylcobalamin.Aryl bridged 1-hydroxypyridin-2-one: effect of the bridge on the Eu(III) sensitization processCalculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission.Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.Photoinduced Charge Transport in a BHJ Solar Cell Controlled by an External Electric FieldA Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane SubstitutesExcited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory.Insights into colour-tuning of chlorophyll optical response in green plants.Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation.Spectroscopic and Computational Studies of Nitrile Hydratase: Insights into Geometric and Electronic Structure and the Mechanism of Amide Synthesis.Theory of Triplet Excitation Transfer in the Donor-Oxygen-Acceptor System: Application to Cytochrome b6f.Comparison of the performance of exact-exchange-based density functional methods.Comment on "Excited states of DNA base pairs using long-range corrected time-dependent density functional theory".The nature of the intramolecular charge transfer state in peridininSynthesis, spectroscopy, and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives.Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD.Progress and challenges in the calculation of electronic excited states.Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems.Computer modeling of the structure and spectra of fluorescent proteinsTrajectory-based nonadiabatic dynamics with time-dependent density functional theory.Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.1-Methyl-3-hydroxy-pyridin-2-one complexes of near infra-red emitting lanthanides: efficient sensitization of Yb(III) and Nd(III) in aqueous solutionComputational engineering of low bandgap copolymers.Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.
P2860
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P2860
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
Failure of time-dependent dens ...... rophyll-spheroidene complexes.
@en
Failure of time-dependent dens ...... rophyll-spheroidene complexes.
@nl
type
label
Failure of time-dependent dens ...... rophyll-spheroidene complexes.
@en
Failure of time-dependent dens ...... rophyll-spheroidene complexes.
@nl
prefLabel
Failure of time-dependent dens ...... rophyll-spheroidene complexes.
@en
Failure of time-dependent dens ...... rophyll-spheroidene complexes.
@nl
P356
P1476
Failure of time-dependent dens ...... rophyll-spheroidene complexes.
@en
P2093
Andreas Dreuw
Martin Head-Gordon
P304
P356
10.1021/JA039556N
P407
P577
2004-03-01T00:00:00Z