Articles written in Journal of Chemical Sciences
Volume 108 Issue 3 June 1996 pp 334-334 Modern Trends In Inorganic Chemistry
Volume 109 Issue 5 October 1997 pp 339-345 Physical And Theoretical
The charge transfer spectral properties of group IV A tetrahalides (where M=Ti, Zr or Hf and X=F, Cl, Br or I) have been calculated using the Ms-Xα method and compared with experimental values. The order of ligand-to-metal charge transfer energies corresponds to the one-electron oxidation potential of X→X+
Volume 110 Issue 2 April 1998 pp 127-132 Physical And Theoretical
Theoretical calculations have been performed on Si2C using density functional theories (DFT) and conventional
Volume 111 Issue 2 April 1999 pp 369-375 Physical And Theoretical
Systematic investigation has been carried out to calculate critical points, charge density,
Volume 128 Issue 10 October 2016 pp 1517-1518 Foreword
Volume 128 Issue 10 October 2016 pp 1527-1536 Perspective
In this perspective article, the basic theory and applications of the “Quantum Theory of Atoms in Molecules” have been presented with examples from different categories of weak and hydrogen bonded molecular systems.
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.
Volume 134, 2022
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