<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kar, Rahul</style></author><author><style face="normal" font="default" size="100%">Chandrakumar, K. R. S.</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Influence of electric field on the global and local reactivity descriptors: reactivity and stability of weakly bonded complexes</style></title><secondary-title><style face="normal" font="default" size="100%">Journal of Physical Chemistry A</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2007</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">2</style></number><publisher><style face="normal" font="default" size="100%">AMER CHEMICAL SOC</style></publisher><pub-location><style face="normal" font="default" size="100%">1155 16TH ST, NW, WASHINGTON, DC 20036 USA</style></pub-location><volume><style face="normal" font="default" size="100%">111</style></volume><pages><style face="normal" font="default" size="100%">375-383</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;The response of the global and local reactivity density-based descriptors (chemical potential, hardness, softness, Fukui function, and local softness) in the presence of external electric field has been studied for some of the simple prototype molecular systems. In addition to the analysis on the reactivity of these systems, the influence of the electric field on the interaction energy of the complexes formed by these systems has also been studied using the recently proposed semiquantitative model based on the local hard-soft acid-base principle. By using the inverse relationship between the global hardness and softness parameters, a simple relationship is obtained for the variation of hardness in terms of the Fukui function under the external electric field. It is shown that the increase in the hardness values for a particular system in the presence of external field does not necessarily imply that the reactivity of the system would be deactivated or vice versa.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">2</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">2.883</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kar, Rahul</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Electric field response of molecular reactivity descriptors: a case study</style></title><secondary-title><style face="normal" font="default" size="100%">Theoretical Chemistry Accounts</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">electric field</style></keyword><keyword><style  face="normal" font="default" size="100%">molecular interaction</style></keyword><keyword><style  face="normal" font="default" size="100%">planar nonlinear polyatomic molecules</style></keyword><keyword><style  face="normal" font="default" size="100%">Reactivity descriptors</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2008</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JUL</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">4-6</style></number><publisher><style face="normal" font="default" size="100%">SPRINGER</style></publisher><pub-location><style face="normal" font="default" size="100%">233 SPRING ST, NEW YORK, NY 10013 USA</style></pub-location><volume><style face="normal" font="default" size="100%">120</style></volume><pages><style face="normal" font="default" size="100%">375-383</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;In the present article, we study the influence of external electric field on the density-based global and local reactivity descriptors using examples of some planar nonlinear polyatomic molecules with C-2V point group symmetry. The study mainly involves the application of weak electric field in a direction along the principal axis and along its perpendicular direction. We also discuss the strength of the electric field studied in this work in terms of the strength of the molecular interaction. The work is expected to throw light on the effect of interactions within the above range on reactivity descriptors. Results are presented for a few prototype molecules.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">4-6</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.806</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Kar, Rahul</style></author><author><style face="normal" font="default" size="100%">Pal, Sourav</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Effect of solvents having different dielectric constants on reactivity: a conceptual DFT approach</style></title><secondary-title><style face="normal" font="default" size="100%">International Journal of Quantum Chemistry</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">COSMO</style></keyword><keyword><style  face="normal" font="default" size="100%">DFT</style></keyword><keyword><style  face="normal" font="default" size="100%">dielectric constant</style></keyword><keyword><style  face="normal" font="default" size="100%">Reactivity descriptors</style></keyword><keyword><style  face="normal" font="default" size="100%">solvent effect</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2010</style></year><pub-dates><date><style  face="normal" font="default" size="100%">AUG</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">9</style></number><publisher><style face="normal" font="default" size="100%">WILEY-BLACKWELL</style></publisher><pub-location><style face="normal" font="default" size="100%">111 RIVER ST, HOBOKEN 07030-5774, NJ USA</style></pub-location><volume><style face="normal" font="default" size="100%">110</style></volume><pages><style face="normal" font="default" size="100%">1642-1647</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Conceptual density functional theory is exploited to understand the reactivity in a medium of solvents with increasing dielectric constants. Aprotic as well as protic solvents are used for this study. It is found that the global parameters, such as chemical potential and hardness, decrease from gas phase to solvent phase with increasing dielectric constant. However, it is observed that the Fukui functions of the reactive atoms increase significantly with the dielectric constants of the aprotic solvents while for the protic solvents the variation of the reactivity indices is insignificant. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1642-1647, 2010&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">9</style></issue><custom3><style face="normal" font="default" size="100%">Foreign</style></custom3><custom4><style face="normal" font="default" size="100%">1.302</style></custom4></record></records></xml>