Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory.
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Anomalous Optoelectronic Properties of Chiral Carbon Nanorings…and One Ring to Rule Them All(23.)Electronic Properties of Vinylene-Linked Heterocyclic Conducting Polymers: Predictive Design and Rational Guidance from DFT CalculationsA Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane SubstitutesQualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds.Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases.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.Quantum mechanical force fields for condensed phase molecular simulations.Optical properties of acene molecules and pentacene crystal from the many-body Green's function method.Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach.Excited State Electron Distribution and Role of the Terminal Amine in Acidic and Basic Tryptophan Dipeptide Fluorescence.Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations.Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.Assessing long-range corrected functionals with physically-adjusted range-separated parameters for calculating the polarizability and the second hyperpolarizability of polydiacetylene and polybutatriene chains.Reversible, opto-mechanically induced spin-switching in a nanoribbon-spiropyran hybrid material.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.Electronic excitations of C60 aggregates.First principles optimally tuned range-separated density functional theory for prediction of phosphorus-hydrogen spin-spin coupling constants.Theoretical design of conjugated diradicaloids as singlet fission sensitizers: quinones and methylene derivatives.Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods.Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface.Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na).Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters.Surface-charge accumulation effects on open-circuit voltage in organic solar cells based on photoinduced impedance analysis.Anion Complexation Studies of 3-Nitrophenyl-Substituted Tripodal Thiourea Receptor: A Naked-Eye Detection of Sulfate via Fluoride Displacement Assay.Orthogonal 4,10 and 6,12 substitution of dibenzo[def,mno]chrysene polycyclic aromatic small moleculesAbsorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFTSuper/hyperhalogen aromatic heterocyclic compounds
P2860
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P2860
Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory.
description
2010 nî lūn-bûn
@nan
2010 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@ast
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@en
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@nl
type
label
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@ast
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@en
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@nl
prefLabel
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@ast
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@en
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@nl
P2860
P356
P1476
Optoelectronic and Excitonic P ...... ent Density Functional Theory.
@en
P2093
Timothy H Hsieh
P2860
P304
P356
10.1021/CT100529S
P577
2010-11-11T00:00:00Z