Visualitzant Articles publicats (D-Q) per matèria "Excited state chemistry"

A valence bond description of the prefulvene extended conical intersection seam of benzene

Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations

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Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps

Photochemistry and Photophysics at Extended Seams of Conical Intersection

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The response of the electronic structure to electronic excitation and double bond torsion in fulvene: A combined QTAIM, stress tensor and MO perspective

Estimation of electronic coupling for singlet excitation energy transfer

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On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. the three state model

INDO/X: A new semiempirical method for excited states of organic and biological molecules

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Influence of base stacking geometry on the nature of excited states in G-quadruplexes: A time-dependent DFT study

Polarizable QM/MM multiconfiguration self-consistent field approach with state-specific corrections: Environment effects on cytosine absorption spectrum

Interaction of Dark Excited States: Comparison of Computational Approaches

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Bonding description of the Harpoon mechanism

The electron-pair density distribution of the 1,3Πu excited states of H2

Cyclo[18]carbon: The smallest all-carbon electron acceptor

How accurate are TD‐DFT excited‐state geometries compared to DFT ground‐state geometries?

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Excited state character of Cibalackrot-type compounds interpreted in terms of Hückel-aromaticity: A rationale for singlet fission chromophore design

γ-graphyne: a promising electron acceptor for organic photovoltaics

Aromaticity directs the excited-state properties of the host-guest complexes of nanohoops

Excited state processes in supramolecular complexes of cyclic dibenzopyrrolopyrroles isomers with C60 fullerene

Alkylated green fluorescent protein chromophores: dynamics in the gas phase and in aqueous solution

γ-graphynes with extended polyyne chains for efficient photoinduced electron transfer in complexes with fullerenes

Facilitating Electron Transfer by Resizing Cyclocarbon Acceptor from C18 to C16

The lowest nπ* states of heteroaromatics: When and in what way are they aromatic or antiaromatic?