The NNN Group
Department of Chemistry
Southern Lab 302
Indian Institute of Technology Kanpur
Kanpur, India
Research Interests
Research Interests
Development of ab initio molecular dynamics techniques and their applications in studying chemical reactions in condensed matter systems. We also work on the development of the CPMD code, developing QM/MM methods, building accurate and transferable "all-atom" molecular mechanics force-fields to treat polymers, surface-polymer interfaces and zeolites.