Articles written in Journal of Chemical Sciences
Volume 96 Issue 3-4 February 1986 pp 215-221
The absorption spectrum for the transition state in the collinear reaction H+H2→H3≠→H2+H is predicted, using the time-independent Schrödinger equation for a model consisting of a one-dimensional rectangular potential barrier and a well.
Volume 107 Issue 3 June 1995 pp 233-244 Physical and Theoretical
A time-dependent quantum mechanical (TDQM) method of wavepacket propagation in computing resonance Raman intensities for polyatomic systems, has been developed and demonstrated by applying it to
Volume 107 Issue 5 October 1995 pp 601-601 Erratum
Volume 128 Issue 10 October 2016 pp 1597-1606 Regular Article
The effect of hydration on cation-π interaction in Mq+ BmWn (B = benzene; W = water; Mq+ =Na⁺, K⁺, Mg²⁺, Ca²⁺, Al³⁺, 0 ≤ n,m ≤ 4, 1≤ m + n ≤ 4) complexes has been investigated using ab initio quantum chemical methods. Interaction energy values computed at the MP2 level of theory using the 6-31G(d,p) basis set reveal a qualitative trend in the relative affinity of different cations for benzene and water in these complexes. The π–cloud thickness values for benzene have also been estimated for these systems.
Volume 129 Issue 7 July 2017 pp 791-792
Volume 129 Issue 7 July 2017 pp 873-881 REGULAR ARTICLE
In this article, the self-assembly of cyanuric acid (CA) molecules into nano-structures is examined. Equilibrium geometry of CA is planar and it belongs to the D3h point group. It is shown that CA clusters form three dimensional bowls and balls. Cyclic pentamer (5-bowl) is the basic motif responsible for these non-planar geometries. It is also shown that the cyclic hexamer based clusters can be non-planar if they contain a 5-bowl. A unified criterion for the formation of bowls and balls from basic molecular building blocks emerges from this study. The role of symmetry in supramolecular self-assembly is also clearly evident from the present study.