Charusita Chakravarty

Charusita Chakravarty (Indian Institute of Technology, Delhi, India) Methodology: Classical and Quantum Monte Carlo; Molecular Dynamics. Applications: Liquids; Phase Transitions; Self-Assembly. Group website: chemistry.iitd.ac.in/faculty/chakravarty.html

Office

Department of Chemistry
MS-637
Multi-storey building
5th Floor
IIT Delhi
Hauz Khas, New Delhi 110016
Tel: +91 11 2659 1510
Fax: +91 11 2658 1102

Laboratory

Department of Chemistry
Multi-storey building
629 - 5th Floor
IIT Delhi
Tel: +91 11 2659 6534
Fax: +91 11 2658 1102

PROFESSOR Born Cambridge, Massachusetts, USA. Ph.D. (Prof. D. C. Clary, FRS), University of Cambridge. Post Doctoral Scholar (Prof. Horia Metiu), University of California at Santa Barbara and University of Cambridge. Indian Institute of Technology Delhi, 1994-present. INSA Medal for Young Scientists, 1996. A. K. Bose Memorial Award of INSA, 1999. B. M. Birla Science Award, 1999. Bronze Medal of the Chemical Research Society of India, 2004. Swarnajayanti Fellowship of the Department of Science and Technology, 2004. Fellow of the Indian Academy of Sciences, Bangalore, 2006. Associate Member of the Centre for Computational Material Science, JNCASR, Bangalore. Bhatanagar Award (2009) in Chemical Sciences E-mail: charus Group Webpage
Research Interests Theoretical Chemistry and Chemical Physics, Classical and Quantum Monte Carlo, Molecular Dynamics, Structure and Dynamics of Liquids, Water and Hydration, Nucleation, Self-assembly. Dr. Chakravarty works on the development and application of quantum and classical computer simulation methods to understand properties of liquids, and the atomic level reorganisations associated with phase transitions and self-assembly processes. Much of her work on liquids in the past few years has centered on understanding the anomalous properties of water since hydration is a fundamental process in many chemical and biological systems. In this context, she has also been working on network-forming ionic melts, such as silica and beryllium fluoride, which display water-like liquid state anomalies. Her work on phase transitions and energy landscapes is of relevance to understanding sol-gel transitions in lipid bilayers, protein folding and protein aggregation.			Selected Publications 1. Sharma, R., Agarwal, M. and Charusita, C. Estimating the entropy of liquids from atom-atom radial distribution functions: silica, beryllium fluoride and water. Mol. Phys. 2008, 106, 1925. 2. Agarwal, M. and Chakravarty, C. Waterlike structural and excess entropy anomalies in liquid beryllium fluoride. J. Phys. Chem. B, 2007, 111, 13294. 3. Sharma, R., Nath, Chakraborty, S. N. and Charusita C. Entropy, Diffusivity and Structural Order in Liquids with Water-like Anomalies. J. Chem. Phys. 2006, 125, 204501. 4. Mudi, A.; Chakravarty,C. Multiple Time-scale Behaviour of the Hydrogen Bond Network in Water. J. Phys. Chem. B, 2004, 108, 19607.
			Group Members Manish Agarwal (PhD) B. Shadrack Jabes (PhD) Divya Nayar (PhD) Murari Singh (PhD, jointly with JNU) Debdas Dhabal (M Sc) Varun Kumar Rana (M Sc)

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