P K Chattaraj
Articles written in Journal of Chemical Sciences
Volume 106 Issue 2 April 1994 pp 229-249
Temporal evolution of local and global hardness during an ion-atom collision process has been studied within a quantum fluid density functional framework. A dynamical variant of the maximum hardness principle has been found to be operative. Entropy maximises in the encounter regime. Time dependence of density and its laplacian provides important insights into the collision process
Volume 115 Issue 3 June 2003 pp 195-218
Attempts are made to gain insights into the effect of confinement of noble gas atoms on their various reactivity indices. Systems become harder, less polarizable and difficult to excite as the compression increases. Ionization also causes similar effects. A quantum fluid density functional technique is adopted in order to study the dynamics of reactivity parameters during a collision between protons and He atoms in different electronic states for various projectile velocities and impact parameters. Dynamical variants of the principles of maximum hardness, minimum polarizability and maximum entropy are found to be operative.
Volume 117 Issue 1 January 2005 pp 61-65
Inter-relationships between the electrophilicity index (Ω), Hammett constant (óp
Volume 117 Issue 5 September 2005 pp 367-367
Volume 117 Issue 5 September 2005 pp 599-612
The applicability of DFT-based descriptors for the development of toxicological structure-activity relationships is assessed. Emphasis in the present study is on the quality of DFT-based descriptors for the development of toxicological QSARs and, more specifically, on the potential of the electrophilicity concept in predicting toxicity of benzidine derivatives and the series of polyaromatic hydrocarbons (PAH) expressed in terms of their biological activity data (
Volume 120 Issue 1 January 2008 pp 33-37
A transition from regular to chaotic behaviour in the dynamics of a classical Henon-Heiles oscillator in the presence of an external field is shown to have a similar quantum signature when studied using the pertaining phase portraits and the associated Kolmogorov-Sinai-Lyapunov entropies obtained through the corresponding Bohmian trajectories.
Volume 121 Issue 5 September 2009 pp 849-858
Several sandwich-like metal clusters have been studied at the B3LYP/6-311 + G∗ level of theory. Bonding and reactivity have been analysed through various geometrical parameters and conceptual density functional theory based global reactivity descriptors. Aromaticity patterns have been understood in terms of the associated nucleus independent chemical shift values. Possibility of bond-stretch isomerism in some doped clusters is explored. Preferable sites for electrophilic and nucleophilic attacks have been identified using different local reactivity descriptors.
Volume 134, 2022
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