New tools for the systematic analysis and visualization of electronic excitations. I. Formalism.
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Charge-transfer states in triazole linked donor-acceptor materials: strong effects of chemical modification and solvation.Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study.Connectivity matters - ultrafast isomerization dynamics of bisazobenzene photoswitches.Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis.Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis.Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method.Two-photon absorption spectroscopy of trans-stilbene, cis-stilbene, and phenanthrene: Theory and experiment.Two-photon absorption spectroscopy of stilbene and phenanthrene: Excited-state analysis and comparison with ethylene and toluene.Stepwise photosensitized thymine dimerization mediated by an exciton intermediate.Pyrene-nucleobase conjugates: synthesis, oligonucleotide binding and confocal bioimaging studies.The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells.Exciton size and binding energy limitations in one-dimensional organic materials.Channel branching ratios in CH2CN- photodetachment: Rotational structure and vibrational energy redistribution in autodetachment.Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons.Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes.The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates.Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen.Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.The Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.Photophysical properties of acetylene-linked syn bimane oligomers: a molecular photonic wire.Regular and red-shifted fluorescence of the donor-acceptor compound 5-(1H-pyrrole-1-yl)thiophenecarbonitrile (TCN) is efficiently quenched by internal modes of thiophene.Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks.A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems.Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2).Matrix effects in the C 1s photoabsorption spectra of condensed naphthalene.Development of a Novel Index for Analysis of Electronically Excited States.Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps.Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex.Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction.First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach.Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters.Transition matrices and orbitals from reduced density matrix theory.Sequential electron transfer governs the UV-induced self-repair of DNA photolesions.The particle-hole map: Formal derivation and numerical implementation.
P2860
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P2860
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism.
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年学术文章
@wuu
2014年学术文章
@zh
2014年学术文章
@zh-cn
2014年学术文章
@zh-hans
2014年学术文章
@zh-my
2014年学术文章
@zh-sg
2014年學術文章
@yue
2014年學術文章
@zh-hant
name
New tools for the systematic a ...... nic excitations. I. Formalism.
@en
New tools for the systematic a ...... nic excitations. I. Formalism.
@nl
type
label
New tools for the systematic a ...... nic excitations. I. Formalism.
@en
New tools for the systematic a ...... nic excitations. I. Formalism.
@nl
prefLabel
New tools for the systematic a ...... nic excitations. I. Formalism.
@en
New tools for the systematic a ...... nic excitations. I. Formalism.
@nl
P2860
P356
P1476
New tools for the systematic a ...... nic excitations. I. Formalism.
@en
P2093
Andreas Dreuw
Michael Wormit
P2860
P304
P356
10.1063/1.4885819
P407
P577
2014-07-01T00:00:00Z