Event calendar file
Chemical Sciences Seminars
Quantum Wavepacket ab initio Molecular Dynamics: Applications to Hydrogen Tunneling in Biological Enzymes and Vibrational Properties in Hydrogen-bonded Clusters
by Prof. Srinivasan S. Iyengar (Indiana University)
Monday, November 14, 2011
from
to
(Asia/Kolkata)
at Colaba Campus ( AG-69 )
at Colaba Campus ( AG-69 )
TIFR, Colaba
Mumbai 400005
| Description |
This talk is arranged in three parts: The first part of the talk deals with the discussion of a new computational methodology developed within our group. The approach combines quantum wavepacket dynamics with ab initio molecular dynamics (that is quantum and/or classical dynamics of nuclei with on-the-fly treatment of electronic structure) and is potentially useful in studying problems where nuclear quantum effects can play an important role. Computational bottlenecks and associated remedies are also discussed. The second and third portions of the talk deal with applications of the approach resulting in interesting insights for (a) hydrogen tunneling in biological enzymes, and (b) solvation structure, dynamics, and simulation of vibrational spectroscopy (including temperature dependence) in hydrogen-bonded molecular clusters. |
