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- A CASPT2//CASSCF study of vertical and adiabatic electron transitions of acrolein in water solution
- A Theoretical Study of Solvent Effects on the Structure and UV–vis Spectroscopy of 3-Hydroxyflavone (3-HF) and Some Simplified Molecular Models
- A comparative study of two QM/MM methods testing the validity of the mean field approximation
- A computation procedure for the dispersion component of the interaction energy in continuum solute-solvent models
- A mean field approach that combines quantum mechanics and molecular dynamics simulation: The water molecule in liquid water
- A mean field approach that combines quantum mechanics and molecular dynamics simulation: The water molecule in liquid water
- A multiconfiguration self-consistent field/molecular dynamics study of the (n→π*)<sup>1</sup> transition of carbonyl compounds in liquid water
- A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation
- A theoretical study of liquid alcohols using averaged solvent electrostatic potentials obtained from molecular dynamics simulations: Methanol, ethanol and propanol
- A theoretical study of solvent effects on the 1(n→π*) electron transition in acrolein
- A theoretical study of hydrogen-bonded complexes in solution: BSSE and decomposition of interaction energy
- ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation
- An ASEP/MD study of liquid chloroform
- An averaged solvent electrostatic potential/molecular dynamics study of the influence of the electron correlation on the properties of liquid hydrogen fluoride
- An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution
- An iterative procedure to determine Lennard-Jones parameters for their use in quantum mechanics/molecular mechanics liquid state simulations
- Applications of the basic polarizable continuum model. A study of the vibrational properties of diatomic solutes
- Beyond the Continuum Approach
- Cavity boundaries in the ab initio polarizable continuum model
- Chemical reactions in solution: modelling of the delay of solvent synchronism (dielectric friction) along the reaction path of an S<inf>N</inf>2 reaction
- Comparison of three effective Hamiltonian models of increasing complexity: Triazene in water as a test case
- Conformational Changes of the Alanine Dipeptide in Water-Ethanol Binary Mixtures
- Construction of theoretical potentials in van der waals systems. An alternative to the polarization-function counterpoise method.
- Correlation and solvation effects. IV. A systematic analysis of the influence of cavity size and shape on solvation properties in the polarizable continuum model with electron correlation
- Dual fluorescence of fluorazene in solution: A computational study
- Electron correlation and solvation effects. II. The description of the vibrational properties of a water molecule in a dielectric given by the application of the polarizable continuum model with inclusion of correlation effects
- Geometry optimization of molecules in solution: Joint use of the mean field approximation and the free-energy gradient method
- How Methylation Modifies the Photophysics of the Native All- trans -Retinal Protonated Schiff Base: A CASPT2/MD Study in Gas Phase and in Methanol
- Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method
- Multiconfigurational self-consistent and molecular mechanics simulation of solvent effects on the n → π* blue shift of pyrimidine
- Münchnone-alkene cycloadditions: Deviations from the FMO theory. Theoretical studies in the search of the transition state
- Nonequilibrium solvation: The mutual influence of solute and solvent dynamics
- Nonequilibrium solvation: An ab initio quantum-mechanical method in the continuum cavity model approximation
- On the absorption properties of the excited states of DMABN
- Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models
- Polarizable continuum model calculations including electron correlation in the ab initio wavefunction
- Retinal models: Comparison of electronic absorption spectra in the gas phase and in methanol solution
- Separation of the electric polarization into fast and slow components: A comparison of two partition schemes
- Simultaneous solvent and counterion effects on the absorption properties of a model of the rhodopsin chromophore
- Solute-solvent interactions. a simple procedure for constructing the solvent cavity for retaining a molecular solute
- Solute-solvent interactions. Adaptation of the cavity size as a function of the basis set
- Solute-solvent interactions. Part 5. An extended polarizable continuum model including electrostatic and dispersion terms and electronic correlation in the solute
- Solvatochromic shifts on absorption and fluorescence bands of N,N-dimethylaniline
- Solvent Effects by Means of Averaged Solvent Electrostatic Potentials: Coupled Method
- Solvent Effects on Radiative and Non-Radiative Excited State Decays
- Solvent effects on de-excitation channels in the p-coumaric acid methyl ester anion, an analogue of the photoactive yellow protein (PYP) chromophore
- Solvent effects on internal conversions and intersystem crossings: The radiationless de-excitation of acrolein in water
- Solvent effects on optical emission and absorption spectra: Theoretical calculation of the <sup>1</sup>(n, π*) transition of formaldehyde in solution
- Solvent effects on the potential energy surface of the 1:1 complex of water and formamide: Application of the polarizable continuum model to the study of nonadditive effects
- Solvent effects on the absorption spectra of the para-coumaric acid chromophore in its different protonation forms
- Solvent effects on the low-lying excited states of a model of retinal
- Solvent effects on the radiative and nonradiative decay of a model of the rhodopsin chromophore
- Solvent effects on the <sup>1</sup>(n, π<sup>*</sup>) transition of formaldehyde in liquid water. A QM/MM study using the mean field approximation
- Solvent effects on the structure and spectroscopy of the emitting states of 1-phenylpyrrole
- Specific and bulk solvent nonadditive contributions to the in-solution binding energy of ammonium-water clusters
- Specific and bulk solvent nonadditive contributions to the in-solution binding energy of ammonium-water clusters
- Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data
- Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data
- Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology.
- Study on the conformational equilibrium of the alanine dipeptide in water solution by using the averaged solvent electrostatic potential from molecular dynamics methodology
- Substituent and solvent effects on the UV-vis absorption spectrum of the photoactive yellow protein chromophore
- Theoretical calculation of the Stark component of the solute-solvent interaction energy. Validity of the mean field approximation in the study of liquids and solutions
- Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions
- Theoretical study of solvent effects on the ground and low-lying excited free energy surfaces of a push-pull substituted azobenzene
- Theoretical study of the relative stability of rotational conformers of α and β-D-glucopyranose in gas phase and aqueous solution
- Theoretical study of the role of solvent Stark effect in electron transitions
- Theoretical study of liquid hydrogen fluoride. Application of the averaged solvent electrostatic potential/molecular dynamics method
- Theoretical study of the dual fluorescence of 4-(N, N -Dimethylamino) benzonitrile in solution
- Theoretical study of the competition between intramolecular hydrogen bonds and solvation in the Cys-Asn-Ser tripeptide
- Theoretical study of the absorption and emission spectra of the anionic p-coumaric methyl ester in gas phase and in solution
- Theoretical study of the 1,3-hydrogen shift of triazene in water
- Theoretical study of the preferential solvation effect on the solvatochromic shifts of para-nitroaniline
- Use of the Average Solvent Potential Approach in the Study of Solvent Effects
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