Area(s) of Research Work: Theoretical and Computational Chemistry M.Sc., 1975, Madurai Kamaraj University Ph.D., 1981, Madurai Kamaraj University

Research interests

Our research interests lie in the area of mathematical and computational chemistry. In the mathematical chemistry area we are working on chemical graph theory. Specifically, we develop algorithms to compute graph theoretic invariants which have chemical relevance^1,2; we use artificial intelligence and machine learning techniques and heuristics to improve the algorithms. In computational chemistry we have broad ranging interests; these cover hydrogen bond with enhanced resonance (HYBER)³, improper lithium bonds⁴, quantum chemistry of weak interactions⁵, hydrogen bonding and modelling transitition states and reaction intermediates^6,7; under reaction modelling, a variety of reactions namely Diels - Alder, Staudinger, 1,3 dipolar and other pericyclic reactions, epoxidations, nucleophilic and electrophilic additions and reactions involving fullerenes are being investigated. Mainly we use ab initio and density functional theory for the investigations.

Currently we use DFT based reactivity descriptors like local softness to follow the reaction path. Now we are focussing our interests on modelling surface reactions and designing materials using Monte Carlo and Molecular Dynamics simulations.

References

A. Kalaiselvan, P. Venuvanalingam J. Poater and M. Sola.  Ab Initio and DFT Modeling of Stereoselective Deamination of Aziridines by Nitrosyl Chloride. Int. J. Quant. Chem.,102(2), 136(2005).

K. Kavitha, M. Manoharan and P. Venuvanalingam. 1,3-Dipolar reactions involving Corannulene: How does its Rim and  Spoke addition vary? J. Org. Chem., (In Press).

V. Tamilmani, C. A. Daul, J. L. Robles, C. G. Bochet and P. Venuvanalingam. Hydrogen bond stabilization in Diels - Alder Transition states. The cycloaddition between ortho-hydroxy quinodimethane with Fumaric acid and Dimethyl fumarate. Chem. Phys. Lett., (In press).

A.Kaliannan, M.Mohamed Naseer Ali and P.Venuvanalingam. Ab Initio computational studies on molecular conformation of N-methyl- glyphosate.  Mol. Phys., 101 ,3073-3083(2003).                             

K.Kavitha and P.Venuvanalingam 1,3- Dipolar Additions involving Allenes: A Density Functional of  Study of Concerted and Stepwise Mechanism. J.Chem.Soc. Perkin Trans 2, 2130-2139(2002).

Salai Cheettu Ammal and P.Venuvanalingam. Origin and Nature of Lithium and Hydrogen Bonds to Oxygen, Sulfur, and Selenium. J. Phys. Chem.A, 104, 10859-10867(2000).

G.Buemi, F.Zuccarello, P.Venuvanalingam and M.Ramalingam. Ab initio study of Tautomerism and Hydrogen Bonding of ß- Carbonylamine in gas phase and in water solution. Theor Chem Acc., 104 ,226-234(2000).

G.Buemi, F.Zuccarello, P.Venuvanalingam and M.Ramalingam. Ab initio Study of Tautomerism and Hydrogen Bonding of b-Carbonylamine in Gas Phase and in Water Solution. Theor.Chem.Acc., 104, 226-234 (2000).

M.M.Balakrishnarajan and P.Venuvanalingam. A Semantic Tree Algorithm for the Generation of Sextet Polynomials of Hexagonal Systems. Computers Math. Applic., 37, 97-104 (1999).

S.Salai Cheetu Ammal and P.Venuvanalingam. P - systems as Lithium/Hydrogen Bond Acceptor: Some Theoretical Observations. J.Chem.Phys., 109, 9820-9830 (1998).

M.Manoharan and P.Venuvanalingam. Theoretical Investigation on the Reactivity of Sulfur Centered Heterocumulenes as Dienophiles in Diels- Alder Reactions and Endo Lone-pair Effect. Int.J.Quant.Chem., 66, 309-322(1998).

M.Manoharan and P.Venuvanalingam. Gain or Loss of Aromaticity in Diels Alder Transition States and Adducts: A Theoretical Investigation. J.Phys.Org.Chem., 11,133-140 (1998).

M.M.Balakrishnarajan and P.Venuvanalingam. An Artificial Intelligence Approach for the Generation and Enumeration of Perfect Matchings on Graphs. Computers Math. Applic., 29,115-121 (1995).

           
 For further information visit the Venuvanalingam's group web page (under construction)

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