Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution.
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Electronic π-to-π* Excitations of Rhodamine Dyes Exhibit a Time-Dependent Kohn-Sham Theory "Cyanine Problem"Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds.Colorimetric and Optical Discrimination of Halides by a Simple Chemosensor.Nature of ground and electronic excited states of higher acenes.Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods.Density functional study of tetraphenylporphyrin long-range exciton couplingTwo-electron Rabi oscillations in real-time time-dependent density-functional theory.Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach.Analytic energy gradients for constrained DFT-configuration interaction.Lowest excited states and optical absorption spectra of donor-acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals.Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations.Density-functional errors in ionization potential with increasing system size.Stimuli-responsive emissive behavior of 1- and 1,3-connectivities in azulene-based imine ligands: cycloplatination and Pt-Tl dative bond formation.Investigating the molecular and aggregated states of a drug molecule rutaecarpine using spectroscopy, microscopy, crystallography and computational studies.An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes.A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional.Optical absorption spectra of gold clusters Au(n) (n = 4, 6, 8,12, 20) from long-range corrected functionals with optimal tuning.System-dependent exchange-correlation functional with exact asymptotic potential and εHOMO ≈ - I.Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule.New tools for the systematic analysis and visualization of electronic excitations. I. Formalism.Long-range corrected hybrid functionals for π-conjugated systems: dependence of the range-separation parameter on conjugation length.Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model.The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods.Theoretical study of excited states of DNA base dimers and tetramers using optimally tuned range-separated density functional theory.Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters.Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals.Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative.Chemical Reactivity Properties, p Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A⁻H Peptides of Marine Origin Studied by Means of Conceptual DFTBromination of the benzothioxanthene Bloc: toward new π-conjugated systems for organic electronic applicationsSuper/hyperhalogen aromatic heterocyclic compounds
P2860
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P2860
Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution.
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
Charge-Transfer-Like π→π* Exci ...... A Conundrum and Its Solution.
@en
type
label
Charge-Transfer-Like π→π* Exci ...... A Conundrum and Its Solution.
@en
prefLabel
Charge-Transfer-Like π→π* Exci ...... A Conundrum and Its Solution.
@en
P2093
P356
P1476
Charge-Transfer-Like π→π* Exci ...... A Conundrum and Its Solution.
@en
P2093
Natalia Kuritz
Tamar Stein
P304
P356
10.1021/CT2002804
P50
P577
2011-07-13T00:00:00Z