In this paper, for the first time we have correlated the hardness (η), softness (s), and polarizability (P) with the electronegativity and the distortion (ΔR) of a single bond in a complex polyatomic system. The study also shows some interesting: trends as different types of bonds are distorted. We have suggested a new concept, "local bond hardness", in a complex polyatomic system. The molecules H2O, CH4, CH3Cl, and CH3F are chosen as primary test cases
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
This paper reports and comments on the experimental values of (e) and (r) of more than 650 molecules...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
In this article, for the first time, we have correlated chemical hardness with polarizability when a...
The chemical hardness concept and its realization within the conceptual density functional theory is...
We have studied the variation of hardness, polarizability, and valency of molecules during the cours...
In a very recent article (Torrent-Sucarrat et al., J Comput Chem 2007, 28, 574), we have shown how t...
In a very recent article (Torrent-Sucarrat et al., J Comput Chem 2007, 28, 574), we have shown how t...
The present work reports for the first time quantitative structure−property relationships, derived a...
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
The effects that a polarizable medium exerts on the electronic chemical potential and the chemical h...
The effects that a polarizable medium exerts on the electronic chemical potential and the chemical h...
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
International audiencePolarizability is a key molecular property involved in either macroscopic (i.e...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
This paper reports and comments on the experimental values of (e) and (r) of more than 650 molecules...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
In this article, for the first time, we have correlated chemical hardness with polarizability when a...
The chemical hardness concept and its realization within the conceptual density functional theory is...
We have studied the variation of hardness, polarizability, and valency of molecules during the cours...
In a very recent article (Torrent-Sucarrat et al., J Comput Chem 2007, 28, 574), we have shown how t...
In a very recent article (Torrent-Sucarrat et al., J Comput Chem 2007, 28, 574), we have shown how t...
The present work reports for the first time quantitative structure−property relationships, derived a...
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
The effects that a polarizable medium exerts on the electronic chemical potential and the chemical h...
The effects that a polarizable medium exerts on the electronic chemical potential and the chemical h...
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
We reveal a universal relationship between molecular polarizability (a single-molecule property) and...
International audiencePolarizability is a key molecular property involved in either macroscopic (i.e...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...
This paper reports and comments on the experimental values of (e) and (r) of more than 650 molecules...
The distributed atomic polarizabilities enable the investigation of the coordination of organic liga...