Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes.
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Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.Simulation of X-ray absorption spectra with orthogonality constrained density functional theoryAb initio non-adiabatic molecular dynamics.Analytic energy gradients for constrained DFT-configuration interaction.An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters.The implementation of a self-consistent constricted variational density functional theory for the description of excited states.Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory.External quantum efficiency above 100% in a singlet-exciton-fission-based organic photovoltaic cell.Electronic structure of Fe- vs. Ru-based dye molecules.Donor and acceptor levels of organic photovoltaic compounds from first principles.Ultrafast non-radiative dynamics of atomically thin MoSe2.Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction.The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2](2+) oxo and peroxo species in density functional calculations.Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells.Electronic structure of BN-aromatics: Choice of reliable computational tools.A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states.The role of sulfur oxidation in controlling the electronic properties of sulfur-containing host molecules for phosphorescent organic light-emitting diodes.Vertical excitation energies from the adiabatic connection.Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT).Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach.Charge transfer excitations in cofacial fullerene-porphyrin complexes.Calculating excited state properties using Kohn-Sham density functional theory.
P2860
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P2860
Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Assessment of the ΔSCF density ...... c excitations in organic dyes.
@en
Assessment of the ΔSCF density ...... c excitations in organic dyes.
@nl
type
label
Assessment of the ΔSCF density ...... c excitations in organic dyes.
@en
Assessment of the ΔSCF density ...... c excitations in organic dyes.
@nl
prefLabel
Assessment of the ΔSCF density ...... c excitations in organic dyes.
@en
Assessment of the ΔSCF density ...... c excitations in organic dyes.
@nl
P2093
P2860
P356
P1476
Assessment of the ΔSCF density ...... c excitations in organic dyes.
@en
P2093
Shane R Yost
Tim Kowalczyk
Troy Van Voorhis
P2860
P304
P356
10.1063/1.3530801
P407
P577
2011-02-01T00:00:00Z