Research • Reports | Announcements | Moodle
© Centre for Modeling & Simulation, Savitribai Phule Pune University
| Savitribai Phule Pune University |
| Title | Computational Chemistry: Ever Fascinating Multifaceted Manifestations |
| Speaker |
Anant Kulkarni,
TUE-CCMS, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, India
Anant Kulkarni is currently a Research Scientist at the Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR). His research areas include computational and quantum chemistry, materials science, density functional theory, development of highly accurate reactive force-fields, first principles simulations of hydrogen storage materials, simulation of preferential separation of hydrocarbons through zeolites (heterogeneous catalysis), etc. |
| Date & Time | Monday, 23 March 2015 | 12:00-13:00 |
| Venue | Kelkar Laboratory, Centre for Modeling and Simulation, Savitribai Phule Pune University |
| Abstract |
Computational and quantum Chemistry in all its mammoth number of facets is a fascinating field
that is ever so challenging, and hence inexorably exciting. Quantum chemical simulations at the
molecular level form a powerful indispensible tool to perform the computer "experiment" (an "in silico"
simulation) that can lead us to pre-emptive investigation of a reaction, intermediates, characterization of
species, thermodynamics and selection of the efficient reaction path, as well as tuning the expected
products, prior to actually doing an experiment in the laboratory. The power of increasingly accurate
computational and quantum chemical methods in studying traditional reactions, simulations and
designing the novel materials has been recognized in providing the necessary impetus as well as
delineating pathways and complications for more expensive experimental endeavors.
The talk is focused on some of the diversified applications of computational and quantum chemistry in modeling catalyst for olefinic metathesis, and petroleum refining, and first principles simulations for investigation of hydrogen storage materials. The talk is also focused on the development of highly accurate force-field potentials for studying the dynamics of molecule-to-molecule, molecule to surface collisions as well as reactions on thermal protection system of hypersonic vehicles (fighter planes, space craft) at very high temperature using state of art quantum chemical approach and new generation density functionals. |
| Organizer/Host | Centre for Modeling and Simulation, Savitribai Phule Pune University |
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