Single-reference ab initio methods for the calculation of excited states of large molecules.
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The photochemistry of transition metal complexes using density functional theoryTime-dependent density-matrix-functional theoryRange separation and local hybridization in density functional theoryA second conserved GAF domain cysteine is required for the blue/green photoreversibility of cyanobacteriochrome Tlr0924 from Thermosynechococcus elongatus.Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search.Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).Effects of conjugation length and resonance enhancement on two-photon absorption in phenylene-vinylene oligomers.Molecular-orbital-free algorithm for excited states in time-dependent perturbation theory.Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories.Capturing the radical ion-pair intermediate in DNA guanine oxidation.Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation.In-silico assessment of protein-protein electron transfer. a case study: cytochrome c peroxidase--cytochrome c.Computational approaches to shed light on molecular mechanisms in biological processesTheoretical predictions of red and near-infrared strongly emitting X-annulated rylenesExcited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units.Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation.Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies.Photoselected electron transfer pathways in DNA photolyase.Probing Cu(I) in homogeneous catalysis using high-energy-resolution fluorescence-detected X-ray absorption spectroscopy.Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations.Origin-independent two-photon circular dichroism calculations in coupled cluster theory.β-Nitro-5,10,15-tritolylcorroles.Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approach.Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds.Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study.The Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers.Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.An open-source framework for analyzing N-electron dynamics. I. Multideterminantal wave functions.Comment on "Excited states of DNA base pairs using long-range corrected time-dependent density functional theory".Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory.Electronic transition moments of 6-methyl isoxanthopterin--a fluorescent analogue of the nucleic acid base guanineElectronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow ProteinFirst-principles simulation of amide and aromatic side chain ultraviolet spectroscopy of a cyclic dipeptide.Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue.Two-dimensional electronic double-quantum coherence spectroscopy.Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods.Real-Time Description of the Electronic Dynamics for a Molecule Close to a Plasmonic Nanoparticle.Progress and challenges in the calculation of electronic excited states.
P2860
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P2860
Single-reference ab initio methods for the calculation of excited states of large molecules.
description
2005 nî lūn-bûn
@nan
2005 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Single-reference ab initio met ...... ted states of large molecules.
@ast
Single-reference ab initio met ...... ted states of large molecules.
@en
Single-reference ab initio met ...... ted states of large molecules.
@nl
type
label
Single-reference ab initio met ...... ted states of large molecules.
@ast
Single-reference ab initio met ...... ted states of large molecules.
@en
Single-reference ab initio met ...... ted states of large molecules.
@nl
prefLabel
Single-reference ab initio met ...... ted states of large molecules.
@ast
Single-reference ab initio met ...... ted states of large molecules.
@en
Single-reference ab initio met ...... ted states of large molecules.
@nl
P356
P1433
P1476
Single-reference ab initio met ...... ted states of large molecules.
@en
P2093
Andreas Dreuw
Martin Head-Gordon
P304
P356
10.1021/CR0505627
P577
2005-11-01T00:00:00Z