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Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies
New solvatochromic complexes of 1,2‐bis[(5,6‐diphenyl‐1,2,4‐triazin3‐yl)hydrazinylidene‐methyl]benzene: Synthesis, spectroscopic, biological, docking, and theoretical studies
New nickel (II), cobalt (III), and iron (III) complexes with N′‐[(2‐aminochromon‐3‐yl)methylidene]benzohydrazide: Synthesis, characterization, solvatochromic shift, dipole moment, and DFT calculations
Über den Einfluss nichtpolarer Lösungsmittel auf Lage und Intensität von Absorptionsbanden in den Elektronenspektren apolarer Molekeln: II. Polyacetylene
Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single‐sphere model for spectral shift
Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects
Time‐dependent density functional theory investigations on structural modification in carbazole‐based organic photosensitizers to improve electron injection in dye‐sensitized solar cell
Evaluation of solute-solvent interactions from solvent blue-shifts of n → π* transitions of C-O, C-S, NO2 and N-N groups: hydrogen bond energies of various donor-acceptor systems*
Solvent effects on the vibrational structure of the ultraviolet spectra of cyanoaromatics. The influence of electron donor-acceptor interactions—I. 1,2-Dicyanobenzene
Solvent effects on electronic absorption spectra of nitrochlorobenzenes, nitrophenols and nitroanilines—lll. Excited state dipole moments and specific solute—solvent interaction energies employing Bakhshiev's approach
Theoretical and experimental studies on electronic structure and photophysical properties of biological active substituted hydroxyquinolin-2(1H)-one fluorophore
Solvent effect on the UV/Vis absorption spectra in aqueous solution: The nonequilibrium polarization with an explicit representation of the solvent environment
Photophysical study of some 3-benzoylmethyleneindol-2-ones and estimation of ground and excited states dipole moments from solvatochromic methods using solvent polarity parameters
Determination of ground and excited state dipole moments of 4,5′-diamino[1,1′:3′,1″-terphenyl]-4′,6′-dicarbonitrile using solvatochromic method and quantum-chemical calculations
New formulation for nonequilibrium solvation: a consistent expression of electrostatic free energy by different methods and its application to solvent reorganization energy and spectral shifts in solution
Elongated push–pull diphenylpolyenes for nonlinear optics: molecular engineering of quadratic and cubic optical nonlinearities via tuning of intramolecular charge transfer
Photodetachment Spectroscopy of Fluorenone Radical Anions Microsolvated with Methanol: Rationalizing the Anomalous Solvatochromic Behavior Due to Hydrogen Bonding
Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC–CI) Method: Confined Electronic Excited States of Furan as a Test Case
Ab Initio Study of the Electronic Excited States in 4-( N , N -Dimethylamino)benzonitrile with Inclusion of Solvent Effects: The Internal Charge Transfer Process
11Bu (S2) and 21Ag (S1) Fluorescence and the 21Ag State of α,ω-Dithienylbutadiene and α,ω-Dithienylethylene
showing the first 200 of 321
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