Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
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Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment.UV-photoelectron spectroscopy of BN indoles: experimental and computational electronic structure analysisOptoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory.Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT CalculationsUV-photoelectron spectroscopy of 1,2- and 1,3-azaborines: a combined experimental and computational electronic structure analysisGround State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.DFT studies on the structural and vibrational properties of polyenes.Progress and challenges in the calculation of electronic excited states.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.25th anniversary article: Design of polymethine dyes for all-optical switching applications: guidance from theoretical and computational studies.Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexesUltra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Experimental and theoretical investigation of the first-order hyperpolarizability of a class of triarylamine derivatives.Ligand-dependent luminescence of ultra-small Eu(3+)-doped NaYF4 nanoparticles.Taking up the cyanine challenge with quantum tools.Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds.Local-hybrid functional based on the correlation length.The effect of secondary structures on the NLO properties of single chain oligopeptides: a comparison between β-strand and α-helix polyglycines.Are unsaturated isocyanides so different from the corresponding nitriles?Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes.On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules.A general method to fine-tune fluorophores for live-cell and in vivo imaging.Fluorescence properties of organic dyes: quantum chemical studies on the green/blue neutral and protonated DMA-DPH emitters in polymer matrices.Substituent effects on the structural features and nonlinear optical properties of the organic alkalide Li+ (calix[4]pyrrole)Li-.Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients.Electronic responses of long chains to electrostatic fields: Hartree-Fock vs. density-functional theory: a model study.Extreme density-driven delocalization error for a model solvated-electron system.Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients.The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges.The ionic versus metallic nature of 2D electrides: a density-functional description.Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT.Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine.Ultrafast photoinduced dynamics of the 3,6-diaminoacridinium derivative ATTO 465 in solution.Syntheses of rod-shaped fluorescent 1,3,2-benzodiazaboroles with phosphonium, and phosphane chalcogenide acceptor functions.Adsorption-induced changes of intramolecular optical transitions: PTCDA/NaCl and PTCDA/KCl.UV excitations of halons.Computational design of zinc-ion-responsive two-photon fluorescent probes with conjugated multi-structures.The Electronic Structure of Some Cyanohydrins-A Spectroscopically Under-Investigated Family of Compounds.
P2860
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P2860
Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
description
im April 2007 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 2007
@uk
name
Assessment of the efficiency o ...... properties of large compounds
@en
Assessment of the efficiency o ...... properties of large compounds
@nl
type
label
Assessment of the efficiency o ...... properties of large compounds
@en
Assessment of the efficiency o ...... properties of large compounds
@nl
prefLabel
Assessment of the efficiency o ...... properties of large compounds
@en
Assessment of the efficiency o ...... properties of large compounds
@nl
P2093
P2860
P50
P356
P1476
Assessment of the efficiency o ...... properties of large compounds
@en
P2093
Eric A. Perpète
Giovanni Scalmani
Michael J. Frisch
P2860
P304
P356
10.1063/1.2715573
P407
P577
2007-04-14T00:00:00Z