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The Journal of Physical Chemistry A, 2009
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Modeling Solvent Effects on Electronic Excited States
Federico Zahariev
The Journal of Physical Chemistry Letters, 2011
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Computational and Spectral Means for Characterizing the Intermolecular Interactions in Solutions and for Estimating Excited State Dipole Moment of Solute
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Symmetry
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Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models
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Molecular orbital modeling of solvent effects on excited states of organic molecules
Luis Montero
Journal of Molecular Structure-theochem, 1998
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Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization
Herbert C Georg
The Journal of Chemical Physics, 2007
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Excited state properties of sizable molecules in solution: from structure to reactivity
Roberto Improta
Theoretical Chemistry Accounts, 2007
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An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151
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The Journal of Physical Chemistry A, 2005
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2. Molecules in different environments: Solvatochromic effects using Monte Carlo simulation and semi-empirical quantum mechanical calculations
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Solvent effects on electronic spectra studied by multiconfigurational perturbation theory
Gunnar Karlström
International Journal of Quantum Chemistry, 1997
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Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach
Giordano Mancini
Journal of Computational Chemistry, 2016
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Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2004
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Theory of solvent effects on electronic spectra
Kurt Mikkelsen
Journal of Molecular Structure: THEOCHEM, 1991
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Excited state properties and quadratic optical nonlinearities in charged organic chromophores: Theoretical analysis
Hiroshi Mizuseki
The Journal of Chemical Physics, 2006
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Impact of Photon Absorption on the Electronic Properties of p -Coumaric Acid Derivatives of the Photoactive Yellow Protein Chromophore
Francesco Buda
The Journal of Physical Chemistry B, 2004
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Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores
Mark E. Casida, Andrei Ipatov, A. Rubio
Chemical Physics, 2010
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Excitation Energies in Solution: The Fully Polarizable QM/MM/PCM Method
Kenneth Ruud, Luca Frediani
The Journal of Physical Chemistry B, 2011
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Quantum chemical computational methods have proved to be an essential tool for interpreting and predicting the vibrational spectra
Dr.k sambath kumar
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Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies
Tomasz Wesolowski
Journal of Chemical Theory and Computation, 2011
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Ultraviolet Absorption Spectra, Solvent Effect and Non-Linear Optical Properties of 2-Amino-4,6-dimethylpyridine by Hartee-Fock and Density Functional Theory
Jayant Teotia
Asian Journal of Chemistry, 2016
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Solvent Dependence of the Spectra and Kinetics of Excited-State Charge Transfer in Three (Alkylamino)benzonitriles
Kevin Dahl
The Journal of Physical Chemistry B, 2005
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A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations
Fumio Hirata
Chemical Physics Letters, 1993
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Simple and Accurate Computations of Solvatochromic Shifts in π → π* Transitions of Aromatic Chromophores
Hendrik Heinz
Journal of the American Chemical Society, 2001
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Time-dependent density-functional theory investigation of the formation of the charge transfer excited state for a series of aromatic donor–acceptor systems. Part I
Eric Perpète
The Journal of Chemical Physics, 2002
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Quantum Mechanics Study of the Spectroscopic Properties of Molecules in Solution
Sylvio Canuto
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