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- 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 QM/MM method oriented to the study of ionic liquids
- A theoretical study of liquid alcohols using averaged solvent electrostatic potentials obtained from molecular dynamics simulations: Methanol, ethanol and propanol
- 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
- Accelerating qm/mm calculations by using the mean field approximation
- Beyond the Continuum Approach
- Can lecturers help students develop public speaking skills? Reflexions from experience
- Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase
- Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions
- Erratum: Quantum mechanical tunneling in methylamine dehydrogenase (Chemical Physics Letters (2001) 347 (512-518) PII: S0009261401009216)
- Geometry optimization of molecules in solution: Joint use of the mean field approximation and the free-energy gradient method
- HYDMATEL: a code to calculate matrix elements for hydrogen-like atoms
- How Methylation Modifies the Photophysics of the Native All- trans -Retinal Protonated Schiff Base: A CASPT2/MD Study in Gas Phase and in Methanol
- II Public Speaking Seminar: Analysis of results
- Importance of anharmonicity, recrossing effects, and quantum mechanical tunneling in transition state theory with semiclassical tunneling. A test case: The H<inf>2</inf> + CI hydrogen abstraction reaction
- Infinite basis limits in electronic structure theory
- MORSMATEL: a rapid and efficient code to calculate vibration-rotational matrix elements for r-dependent operators of two Morse oscillators
- Matrix-element calculations for hydrogenlike atoms
- Multi-Coefficient Correlation Method for Quantum Chemistry
- Multi-coefficient Gaussian-3 method for calculating potential energy surfaces
- Multiconfigurational self-consistent and molecular mechanics simulation of solvent effects on the n → π* blue shift of pyrimidine
- Optimized Parameters for Scaling Correlation Energy
- Photophysical and photochemical properties of 3-hydroxyflavone in ethanol solution: Implicit vs explicit solvent models
- QM/MM Study of Substituent and Solvent Effects on the Excited State Dynamics of the Photoactive Yellow Protein Chromophore
- Quantum dynamics of hydride transfer in enzyme catalysis
- Quantum mechanical tunneling in methylamine dehydrogenase
- Recursion relations for matrix elements and Franck-Condon factors of rotating Morse oscillators
- Recursion relations for matrix element calculation of hydrogenlike atoms.
- Solvent Effects by Means of Averaged Solvent Electrostatic Potentials: Coupled Method
- 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 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
- Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data
- Substituent and solvent effects on the UV-vis absorption spectrum of the photoactive yellow protein chromophore
- The Gaussian-2 method with proper dissociation, improved accuracy, and less cost
- The incorporation of quantum effects in enzyme kinetics modeling
- 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
- Thermochemistry, solvation, and dynamics
- Use of the Average Solvent Potential Approach in the Study of Solvent Effects
- “An effective Hamiltonian method from simulations: ASEP/MD” 580-591 (2007) ISBN: 978-0-470-02938-1
- “Recursion relations for matrix element calculations of hydrogen-like atoms”
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