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Solvent effect on the nuclear magnetic shielding:: ab initio study by the combined reference interaction site model and electronic structure theories
T Yamazaki et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Improvement of the reference interaction site model theory for calculating the partial molar volume of amino acids and polypeptides.
M Kinoshita et al.
CHEMICAL PHYSICS LETTERS (2001)
RISM-SCF study for the rated constant of SN2 reaction CH3Cl+Cl- in aqueous solution
K Ohmiya et al.
CHEMICAL PHYSICS LETTERS (2001)
A replica reference interaction site model theory for a polar molecular liquid sorbed in a disordered microporous material with polar chemical groups
A Kovalenko et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Realization of three-dimensional solvation-structures from the site-site radial distribution functions in liquids
H Sato et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2001)
A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents
H Takahashi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Free energy of solvation for the reference interaction site model: Critical comparison of expressions
S Ten-no
JOURNAL OF CHEMICAL PHYSICS (2001)
Real space ab initio molecular dynamics simulations for the reactions of OH radical/OH anion with formaldehyde
H Takahashi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Solvent effects on solute electronic structure and properties: Theoretical study of a betaine dye molecule in polar solvents
T Ishida et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Hydration structure and stability of Met-enkephalin studied by a three-dimensional reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method
A Kovalenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Theory of solutions in the energetic representation. I. Formulation
N Matubayasi et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Molecular Ornstein-Zernike approach to the solvent effects on solute electronic structures in solution
N Yoshida et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method
A Kovalenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
A theoretical study on a Diels-Alder reaction in ambient and supercritical water: viewing solvent effects through frontier orbitals
Y Harano et al.
CHEMICAL PHYSICS (2000)
NMR chemical shifts in solution: a RISM-SCF approach
T Yamazaki et al.
CHEMICAL PHYSICS LETTERS (2000)
Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution
H Sato et al.
CHEMICAL PHYSICS LETTERS (2000)
Potentials of mean force of simple ions in ambient aqueous solution. I. Three-dimensional reference interaction site model approach
A Kovalenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Potentials of mean force of simple ions in ambient aqueous solution. II. Solvation structure from the three-dimensional reference interaction site model approach, and comparison with simulations
A Kovalenko et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution
H Sato et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Solvent effects on a Diels-Alder reaction in supercritical water: RISM-SCF study
Y Harano et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)
Key steps of the cis-platin-DNA interaction:: Density functional theory-based molecular dynamics simulations
P Carloni et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)
Solvation free energy of polar and nonpolar molecules in water: An extended interaction site integral equation theory in three dimensions
QH Du et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)
Liquid structure at metal oxide-water interface: accuracy of a three-dimensional RISM methodology
V Shapovalov et al.
CHEMICAL PHYSICS LETTERS (2000)
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