Articles written in Journal of Chemical Sciences
Volume 119 Issue 5 September 2007 pp 475-488
Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on
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 135, 2023
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