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Dr. Prashant Uday Manohar

Associate Professors
Chemistry
Birla Institute of Technology and Sciences
India

Biography

Dr. Prashant Uday Manohar is an Assistant Professor at the Department of Chemistry, BITS Pilani, Pilani Campus, since August 2009. He carried out his doctoral research in Chemistry at National Chemical Laboratory (July 2001-July 2007) under the supervision of Dr. Sourav Pal and obtained the Ph.D. degree (University of Pune) in 2007. He was a Postdoctoral Research Associate at Department of Chemistry, University of Southern California, Los Angeles, CA (USA) in Prof. Anna I. Krylov's research group from October 2007 to June 2009. Dr. Manohar is a Theoretical and computational chemist. His research interest lies in theoretical and computer-code development of electronic structure methods for near-degenerate and non-degenerate systems. In particular, he has been working on coupled-cluster approaches for static and dyanamic electron correlation in molecules. For more details, click here. He has been an active developer of Q-CHEM (a commercial Quantum Chemistry Software) since 2008. Dr. Manohar is a passionate teacher, a good counselor and loves to interact with students. He is a member of the Academic Counseling Cell of BITS Pilani, Pilani Campus. He has taught variety of first-degree/higher-degree courses exploring wide range of areas in Chemistry such as Quantum Chemistry, Molecular Spectroscopy, Numerical Methods, Thermodynamics, Statistical Thermodynamics, Stereochemistry, Basic Organic Chemistry, Introductory Crystal Field Theory, etc.

Research Interest

Electronic structure of polyradicals, Perturbative triples correction to Equation-of-motion coupled-cluster methods, Constrained-variational response to Fock-space multi-reference coupled-cluster method.

Publications

  • Bag A, Manohar PU, Vaval N, Pal S. First-and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach. The Journal of chemical physics. 2009 Jul 14;131(2):024102.

  • Epifanovsky E, Wormit M, KuÅ› T, Landau A, Zuev D, Khistyaev K, Manohar P, Kaliman I, Dreuw A, Krylov AI. New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations. Journal of computational chemistry. 2013 Oct 5;34(26):2293-309.

  • Kumar D, Dutta AK, Manohar PU. Resolution of the Identity and Cholesky Representation of EOM-MP2 Approximation: Implementation, Accuracy and Efficiency. Journal of Chemical Sciences. 2017 Oct 1;129(10):1611-26.

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