Add to ORKGAbstract: We propose here an evaluation of chemically intuitive distributed electrostatic moments using the topo-logical analysis of the electron localization function (ELF). As this partition of the total charge density provides an accurate representation of the molecular dipole, the distributed electrostatic moments based on the ELF partition (DEMEP) allows computing of local moments located at non atomic centers such as lone pairs, r bonds and p sys-tems. As the local dipole contribution can be decomposed in polarization and charge transfer components, our results indicate that local dipolar polarization of the lone pairs and chemical reactivity are closely related whereas the charge transfer contribution is the key factor driving the lo...
A model is developed to describe trends in molecular properties such as electric dipole moment, pola...
A simple classical mutual polarization model accurately predicts the induced dipole moments of linea...
A partition of the atomic polar tensor (APT) into charge, charge flux, and atomic and homopolar dipo...
Although the method of dipole moments has recently been left somewhat in the shadow of other rapidly...
Understanding of intermolecular interactions are important in order to gain insight into a large num...
We report a linear combination of atomic dipole (LCAD) method for calculating the bond dipole moment...
Within periodic boundary conditions, the traditional quantum mechanical position operator is ill-def...
Within periodic boundary conditions, the traditional quantum mechanical position operator is ill-def...
We describe a novel approach for the calculation of local electric dipole moments for periodic syste...
Basing on the orbitals localization method which provides the most accurate (in a Frobenius norm sen...
The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting i...
A method to compute distributed dipole-quadrupole polarizabilities is suggested. The method is based...
The Thomas–Reiche–Kuhn sum rule, within the acceleration gauge for the transition dipole moment, is ...
The Thomas\u2013Reiche\u2013Kuhn sum rule, within the acceleration gauge for the transition dipole m...
Author Institution: Noyes Chemical Laboratory, University of IllinoisAn extremely simple method has ...
A model is developed to describe trends in molecular properties such as electric dipole moment, pola...
A simple classical mutual polarization model accurately predicts the induced dipole moments of linea...
A partition of the atomic polar tensor (APT) into charge, charge flux, and atomic and homopolar dipo...
Although the method of dipole moments has recently been left somewhat in the shadow of other rapidly...
Understanding of intermolecular interactions are important in order to gain insight into a large num...
We report a linear combination of atomic dipole (LCAD) method for calculating the bond dipole moment...
Within periodic boundary conditions, the traditional quantum mechanical position operator is ill-def...
Within periodic boundary conditions, the traditional quantum mechanical position operator is ill-def...
We describe a novel approach for the calculation of local electric dipole moments for periodic syste...
Basing on the orbitals localization method which provides the most accurate (in a Frobenius norm sen...
The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting i...
A method to compute distributed dipole-quadrupole polarizabilities is suggested. The method is based...
The Thomas–Reiche–Kuhn sum rule, within the acceleration gauge for the transition dipole moment, is ...
The Thomas\u2013Reiche\u2013Kuhn sum rule, within the acceleration gauge for the transition dipole m...
Author Institution: Noyes Chemical Laboratory, University of IllinoisAn extremely simple method has ...
A model is developed to describe trends in molecular properties such as electric dipole moment, pola...
A simple classical mutual polarization model accurately predicts the induced dipole moments of linea...
A partition of the atomic polar tensor (APT) into charge, charge flux, and atomic and homopolar dipo...