A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.
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The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution.Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexesDifferential geometry based solvation model II: Lagrangian formulation.Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.Study of chemical reactivity in relation to experimental parameters of efficiency in coumarin derivatives for dye sensitized solar cells using DFT.Synthesis of New Styrylquinoline Cellular Dyes, Fluorescent Properties, Cellular Localization and Cytotoxic Behavior.Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes.Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study.A fluorogenic probe for the catalyst-free detection of azide-tagged moleculesImplementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Multiscale Multiphysics and Multidomain Models I: Basic Theory.Lanczos-driven coupled-cluster damped linear response theory for molecules in polarizable environments.On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution.Theoretical investigation of porphyrin-based photosensitizers with enhanced NIR absorption.Torsional barriers of substituted biphenyls calculated using density functional theory: a benchmarking study.The Quest for Photoswitches Activated by Near-Infrared Light: A Theoretical Study of the Photochemistry of BF2 -Coordinated Azo Derivatives.Soluble Flavanthrone Derivatives: Synthesis, Characterization, and Application to Organic Light-Emitting Diodes.Solvent Stokes' shifts revisited: application and comparison of Thompson-Schweizer-Chandler-Song-Marcus theories with Ooshika-Bakshiev-Lippert theories.Differential geometry based solvation model. III. Quantum formulation.Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes.Synthesis, Photophysical and Redox Properties of the D-π-A Type Pyrimidine Dyes Bearing the 9-Phenyl-9H-Carbazole Moiety.MIBPB: a software package for electrostatic analysis.DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye.Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization.Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore.On the optical absorption of the anionic GFP chromophore in vacuum, solution, and protein.Excited-state free energy surfaces in solution: time-dependent density functional theory∕reference interaction site model self-consistent field method.Fluorescent carboxylic and phosphonic acids: comparative photophysics from solution to organic nanoparticles.Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes.Fluorescence properties of organic dyes: quantum chemical studies on the green/blue neutral and protonated DMA-DPH emitters in polymer matrices.The effect of intermolecular interaction on excited states in p-DTS(FBTTH2)2.DFT/TDDFT study on the electronic structure and spectral properties of diphenyl azafluoranthene derivative.Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: a joint theoretical and experimental study.UV-light-induced hydrogen transfer in guanosine-guanosine aggregates.Understanding the photophysical properties of coumarin-based Pluronic-silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations.Acid-Sensitive BODIPY Dyes: Synthesis through Pd-Catalyzed Direct C(sp3 )-H Arylation and Photophysics.Borondifluoride complexes of hemicurcuminoids as bio-inspired push-pull dyes for bioimaging.Ultrafast Spectroscopy of Hydroxy-Substituted Azobenzenes in Water.Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils.
P2860
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P2860
A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
A state-specific polarizable c ...... tate calculations in solution.
@en
A state-specific polarizable c ...... tate calculations in solution.
@nl
type
label
A state-specific polarizable c ...... tate calculations in solution.
@en
A state-specific polarizable c ...... tate calculations in solution.
@nl
prefLabel
A state-specific polarizable c ...... tate calculations in solution.
@en
A state-specific polarizable c ...... tate calculations in solution.
@nl
P2093
P2860
P356
P1476
A state-specific polarizable c ...... tate calculations in solution.
@en
P2093
Giovanni Scalmani
Michael J Frisch
Roberto Improta
P2860
P304
P356
10.1063/1.2222364
P407
P577
2006-08-01T00:00:00Z