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The photochemistry of transition metal complexes using density functional theoryStructural determinants of Tau aggregation inhibitor potencyToward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).Trans,trans,trans-[PtIV(N3)2(OH)2(py)(NH3)]: a light-activated antitumor platinum complex that kills human cancer cells by an apoptosis-independent mechanism.Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening.Sublinear scaling for time-dependent stochastic density functional theory.A Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane SubstitutesThe Role of Porphyrin-Free-Base in the Electronic Structures and Related Properties of N-Fused Carbazole-Zinc Porphyrin Dye Sensitizers.Ligand electronic properties modulate tau filament binding site densityThe role of the conjugate bridge in electronic structures and related properties of tetrahydroquinoline for dye sensitized solar cells.Understanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells.Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.Multiphotochromic molecular systems.Self-Ordered Titanium Dioxide Nanotube Arrays: Anodic Synthesis and Their Photo/Electro-Catalytic Applications.Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy.Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases.A density functional theory and time-dependent density functional theory investigation on the anchor comparison of triarylamine-based dyes.Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.Spectroscopy of BODIPY in solid phase: crystal and nanoparticles.Comprehensive investigation of the excited-state dynamics of push-pull triphenylamine dyes as models for photonic applications.Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models.A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra.Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation.On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach.Computational investigation of the effect of pH on the color of firefly bioluminescence by DFT.Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory.Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils.Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines.Aromatic ring size effects on the photophysics and photochemistry of styrylbenzothiazole.Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional.Halogen atom effect on the photophysical properties of substituted aza-BODIPY derivatives.Computational study on donor-acceptor optical markers for Alzheimer's disease: a game of charge transfer and electron delocalization.Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study.Accuracy of color prediction of anthraquinone dyes in methanol solution estimated from first principle quantum chemistry computations.Photophysical properties of iminopyrrolyl boron complexes: a DFT interpretation.Thiophene-containing Pechmann dyes and related compounds: synthesis, and experimental and DFT characterisation.Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.Iodinated Al(III)-based phthalocyanines are promising sensitizers for dye-sensitized solar cells; a theoretical comparison between Zn(II), Mg(II), and Al(III)-based phthalocyanine sensitizers.Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes.Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.
P2860
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P2860
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
2009年论文
@zh
2009年论文
@zh-cn
name
Accurate simulation of optical properties in dyes.
@en
type
label
Accurate simulation of optical properties in dyes.
@en
prefLabel
Accurate simulation of optical properties in dyes.
@en
P50
P356
P1476
Accurate simulation of optical properties in dyes.
@en
P2093
Eric A Perpète
P304
P356
10.1021/AR800163D
P407
P577
2009-02-01T00:00:00Z