Thole's interacting polarizability model to calculate molecular polarizabilities from interacting atomic polarizabilities is reviewed and its major applications in computational chemistry are illustrated. The applications include prediction of molecular polarizabilities, use in classical expressions for intermolecular interactions for the computation of binding energies of molecular dimers, solvation (free) energies, and solvent effects in combined quantum-chemical-classical (QM-MM) calculations.The examples demonstrate the wide applicability of the model, which is due to its firm foundation in the perturbation theory of intermolecular interactions, from which the polarizability emerges as one of the material properties determining the inte...
We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of so...
n this paper we describe a new Hamiltonian model for polarizable water, whose reliability should in ...
Utilizing a genetic algorithm training of the atom dipole interaction model was performed to arrive ...
Thole's interacting polarizability model to calculate molecular polarizabilities from interacting at...
Thole's interacting polarizability model to calculate molecular polarizabilities from interacting at...
The point dipole interaction model for molecular polarizability recently proposed by Applequist, Car...
The point dipole interaction model for molecular polarizability recently proposed by Applequist, Car...
The point dipole interaction model for molecular polarizability recently proposed by Applequist, Car...
The point dipole interaction model for molecular polarizability recently proposed by Applequist, Car...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
An efficient algorithm for computing atomic and molecular polarizability is described and the comput...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
Understanding of intermolecular interactions are important in order to gain insight into a large num...
We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of so...
n this paper we describe a new Hamiltonian model for polarizable water, whose reliability should in ...
Utilizing a genetic algorithm training of the atom dipole interaction model was performed to arrive ...
Thole's interacting polarizability model to calculate molecular polarizabilities from interacting at...
Thole's interacting polarizability model to calculate molecular polarizabilities from interacting at...
The point dipole interaction model for molecular polarizability recently proposed by Applequist, Car...
The point dipole interaction model for molecular polarizability recently proposed by Applequist, Car...
The point dipole interaction model for molecular polarizability recently proposed by Applequist, Car...
The point dipole interaction model for molecular polarizability recently proposed by Applequist, Car...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
An efficient algorithm for computing atomic and molecular polarizability is described and the comput...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
Understanding of intermolecular interactions are important in order to gain insight into a large num...
We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of so...
n this paper we describe a new Hamiltonian model for polarizable water, whose reliability should in ...
Utilizing a genetic algorithm training of the atom dipole interaction model was performed to arrive ...