Add to ORKGWe apply a recently developed model for calculating auge origin independent molecular magnetic properties of solvated molecules to determine the magnetizability and nuclear shielding constants of solvated water. The solute is surrounded by a solvation shell and this supermolecule is enclosed in a spherical cavity immersed in a dielectric medium. 1
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acet...
The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acet...
We present the gauge invariant atomic orbital (GIAO) calculation of nuclear magnetic shieldings for ...
A new method for calculating nuclear magnetic shielding in solutions is developed based on the refer...
ABSTRACT: A recently developed method to calculate singlet and triplet gauge-origin]independent magn...
We propose a new hybrid approach combining quantum chemistry and statistical mechanics of liquids fo...
Electronic polarization induced by the interaction of a reference molecule with a liquid environment...
Electronic polarization induced by the interaction of a reference molecule with a liquid environment...
Electronic polarization induced by the interaction of a reference molecule with a liquid environment...
Electronic polarization induced by the interaction of a reference molecule with a liquid environment...
In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuc...
Electric and magnetic shieldings at the nuclei of the water molecule have been calculate
Electric and magnetic shieldings at the nuclei of the water molecule have been calculate
The effects of a dielectric medium on the magnetizabilities and nuclear shielding constants of the f...
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acet...
The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acet...
We present the gauge invariant atomic orbital (GIAO) calculation of nuclear magnetic shieldings for ...
A new method for calculating nuclear magnetic shielding in solutions is developed based on the refer...
ABSTRACT: A recently developed method to calculate singlet and triplet gauge-origin]independent magn...
We propose a new hybrid approach combining quantum chemistry and statistical mechanics of liquids fo...
Electronic polarization induced by the interaction of a reference molecule with a liquid environment...
Electronic polarization induced by the interaction of a reference molecule with a liquid environment...
Electronic polarization induced by the interaction of a reference molecule with a liquid environment...
Electronic polarization induced by the interaction of a reference molecule with a liquid environment...
In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuc...
Electric and magnetic shieldings at the nuclei of the water molecule have been calculate
Electric and magnetic shieldings at the nuclei of the water molecule have been calculate
The effects of a dielectric medium on the magnetizabilities and nuclear shielding constants of the f...
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acet...
The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acet...