Professor Krishnan Balasubramanian

General Research Areas

My primary areas of research are theoretical chemistry, mathematical chemistry and computer chemistry. Secondary areas are computational biology, predictive toxicology and drug research.

Specific topics

Relativistic quantum chemistry of molecules containing Ga-Lr and recently discovered elements(104-118)
Chemical applications of group theory, graph theory, & artificial intelligence
Applications of mathematics and computers to toxicology, environmental chemistry and bioinformatics.

Detailed Research Description

Relativistic Quantum Chemistry of very heavy and superheavy molecules

The electronic and spectroscopic properties of molecules containing very heavy atoms and superheavy elements (104-118) are altered substantially by relativity. Spin-orbit interaction alters the spectroscopic properties to a significant extent. We have developed a relativistic approach to calculate the spectroscopic properties of molecules containing heavy atoms. In this approach electron correlation and spin-orbit interaction are introduced simultaneously through a spin-orbit configuration interaction method. Electronic and spectroscopic properties of a number of very heavy molecules of atoms from Ga-118 are being or have been investigated. Relativistic computations of transition metal clusters, which are useful models for catalysis, are being investigated. Chemisorption is modeled with cluster-adsorbent interactions.

We are modeling actinide complexes at geological and biological interfaces. Our computational models provide new insight into actinide migration and speciation in natural ground water critical to the environmental management of high-level radioactive wastes originating from nuclear materials. We have been investigating the molecules of superheavy elements 104-118 that have been discovered at LBNL/LLNL and elsewhere.

We are interested in the electronic structure of semi-conductor and main group clusters such as GaxAsy, InxPy, InxSby, Gex, Snx, Pbx and so on. Spectroscopic properties of these clusters are being computed to aid in the assignment of observed spectra or in predicting the spectra.

Chemical Applications of Group Theory

Group theory is a powerful tool of algebra of symmetry that facilitates characterization of symmetry of molecules (rigid and non-rigid) and introduces great simplifications to several chemical problems of sterochemistry, quantum chemistry, chemical selectivity, chemical reacivity and spectroscopy. We are interested in group theory and operator methods applied to non-rigid molecules, weakly bound van der Waals complexes synthesized in supersonic nozzle expansion experiments, NMR, ESR, NQR spectra of crystals exhibiting phase transition and multiple quantum NMR spectra of molecules. Powerful operator methods of generalized wreath product groups have been developed for these problems.

Chemical Applications of Graph Theory & Combinatorics

We have been studying chemical applications of graph theory, combinatorics and artificial intelligence. These applications include applications to fullerene cages,computer-simulated spectra (NMR, ESR, etc.), dynamic stereochemistry, enumeration of isomers, NMR signal patterns and computer applications to chemistry.

Mathematical & Computational Applications to Biology

We have been applying quantum chemically and topologically based techniques for predictive toxicology, molecular similarity and drug design. Applications of bioinformatics to the general areas of proteomics and genomics and biodescriptors are being considered.

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