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The Journal of Physical Chemistry B, ISSN 1520-6106, 03/2018, Volume 122, Issue 11, pp. 2975 - 2984
The inclusion of solvent effects in the calculation of excited states is vital to obtain reliable absorption spectra and density of states of solvated... 
CONTINUUM SOLVATION MODELS | EXCITATION-ENERGIES | BIOMOLECULAR SYSTEMS | LINEAR-RESPONSE METHODS | DYNAMICS | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | CHARGE-TRANSFER | PHOTORELAXATION | WATER | MOLECULES
Journal Article
by Zhang, J and Li, TY
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, ISSN 1386-1425, 09/2017, Volume 184, pp. 82 - 88
Solar cells sensitized.by polypyridyl Ru(II) complexes exhibit relatively high efficiency, however those photo sensitizers did not absorb the photons in the... 
DESIGN | SOLAR-CELLS | Fullerene C-70 | HETEROJUNCTIONS | APPROXIMATION | Organic photovoltaic devices | HIGH PHOTOCONDUCTIVITY | THERMOCHEMISTRY | Electronically excited states | Squaraine dyes | LOW-COST | SPECTROSCOPY | BASIS-SETS | EXCHANGE | ORGANIC PHOTOVOLTAICS
Journal Article
Molecular Physics, ISSN 0026-8976, 02/2010, Volume 108, Issue 3-4, pp. 453 - 465
Journal Article
High Energy Chemistry, ISSN 0018-1439, 9/2018, Volume 52, Issue 5, pp. 384 - 389
Modern quantum-chemical methods have been used to model and assign the bands of the electronic spectrum in the near UV–visible region of a structurally... 
Chemistry | Physical Chemistry | density functional theory | frontier orbitals | TDDFT | electronically excited states | ligand-to-metal charge transfer | d 0 metal complex | metal complex | O-CARBORANE | CHEMISTRY, PHYSICAL | POLYMERIZATION | METALLOCENES | d metal complex | ENERGY-TRANSFER | DENSITY-FUNCTIONAL THEORY | METAL-COMPLEXES | Density functionals | Models
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 09/2017, Volume 184, pp. 82 - 88
Solar cells sensitized by polypyridyl Ru(II) complexes exhibit relatively high efficiency, however those photo-sensitizers did not absorb the photons in the... 
Squaraine dyes | Electronically excited states | Organic photovoltaic devices | Fullerene C70 | Fullerene C
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 06/2011, Volume 32, Issue 8, pp. 1577 - 1588
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 02/2003, Volume 24, Issue 3, pp. 298 - 309
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2007, Volume 111, Issue 24, pp. 5314 - 5326
Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state... 
SPIN | APPROXIMATIONS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | MOLECULAR-ORBITAL THEORY | GRADIENT | ELECTRONICALLY EXCITED-STATES | MP2 ENERGY | Substitution reactions | Spin coupling | Research | Analysis | Excited state chemistry
Journal Article
Russian Physics Journal, ISSN 1064-8887, 5/2014, Volume 57, Issue 1, pp. 86 - 94
Methods of electronic spectroscopy and quantum chemistry are used to compare protolytic vanillin and isovanillin species. Three protolytic species: anion,... 
Condensed Matter Physics | Optics, Optoelectronics, Plasmonics and Optical Devices | Nuclear Physics, Heavy Ions, Hadrons | Theoretical, Mathematical and Computational Physics | electronically excited state | Physics, general | isovanillin | Physics | PHYSICS, MULTIDISCIPLINARY | VANILLIN | Fluorescence | Analysis
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 01/2020, Volume 224, p. 117432
This paper investigates the sensitivity of the luminescent thieno[2,3-b]thiophene-based covalent organic framework (TT-COF) towards the formaldehyde using the... 
MOMAP | Electronically excited states | Hydrogen bonding | Luminescent (TT-COF) | CHROMOPHORE | HYDROGEN-BOND | COUMARIN-102 | MECHANISMS | SOLVENTS | SPECTROSCOPY | EXCITED-STATE PROPERTIES | TRIPLET | ABSORPTION | DENSITY-FUNCTIONAL THEORY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2012, Volume 8, Issue 7, pp. 2359 - 2372
Using TD-DFT, we performed simulations of the adiabatic energies of 40 fluorescent molecules for which the experimental 0–0 energies in condensed phase are... 
DENSITY FUNCTIONALS | EXCITATION-ENERGIES | CORRELATED MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BETAINE PYRIDINIUM | ABSORPTION-SPECTRA | PHOTOPHYSICAL PROPERTIES | CHARGE-TRANSFER | GAUSSIAN-BASIS SETS | ELECTRONICALLY EXCITED-STATES
Journal Article
Physics and Chemistry of Liquids, ISSN 0031-9104, 02/2007, Volume 45, Issue 1, pp. 41 - 45
Journal Article