Computational catalysis Collaboration

CompCatCollab at the REC Group is built to foster collaborations among molecular modeling researchers and groups in India to solve problems related to heterogeneous-homogeneous catalysis and electrocatalysis for energy and environment applications. The Collab organises seminars, courses, training and workshops on molecular modeling of catalytic reactions. The collab is seeking active collaborations with experimental researchers and industrialists in this domain to solve problems of interest by providing a mechanistic design rationale for the synthesis and testing of catalytic and electro-catalytic materials.

Researchers at ComptCatCollab

Dr. Tuhin S. Khan

Dr. T. S. Khan is a PhD from Denmark Technical University and currently working as a scientist at Indian Institute of Petroluem (IIP) Dehradun. He has previous experience of working at Honeywell (UOP), R&D and REC Lab, IIT Delhi. He possesses expertise in DFT calculations of hetereogeneous catalytic reactions and machine learning based modeling of material properties.

Dr. Gourav Srivastav

Dr. Gourav is a PhD from IIT Delhi and postdoctoral associate at Temple University, USA. He has expertise in molecular dynamics (MD) simulations, ab-initio MD simulations (AIMD), CPMD and metadynamics.

Prof. Madhulika Gupta

Prof. Madhulika is an Assistant Professor in Chemistry at IIT(ISM) Dhanbad. She has completed her PhD at IIT Delhi and post doctoral research at Oak Ridge National Lab. She possesses expertise in MD simulations of materials at the interfaces for energy and environmental applications.

Prof. Shelaka Gupta

Prof. Shelaka is an Assistant Professor in Chemical Engineering at IIT Hyderabad. She is a PhD from IIT Delhi and has experinece of working at the Catalysis Center of Energy Innovations, University of Delaware. She has expertise in working on problems related to heterogeneous catalysis using DFT simulations.

Prof. Ejaz Ahmad

Prof. Ejaz Ahmad is an Assistant Professor in Chemical Engineering at IIT(ISM) Dhanbad. He is PhD from IIT Delhi. He has expertise in experimental catalysis, fuels and machine learning based modeling of catalytic properties.

Prof. Neetu Kumari

Prof. Neetu Kumari is an assistant professor of Chemical Engineering at MNIT Jaipur. She is a PhD from IIT Delhi and has extensive experinece in modeling oxide, perovskite materials for fuel cell applications using DFT.

Dr. Uzma Anjum

Dr. Uzma is a postdoctoral associate in theory and computational modeling at The National University of Singapore (NUS). She is a PhD from IIT Delhi and has experinece in DFT simulations, MD simulations of electrocatalytic materials for fuel cells.

Dr. Ashu Choudhary

Dr. Ashu is a PhD in Chemistry from IIT Kanpur and postdoc from National Institute for Materials Science, Japan. She is currently associated with the REC Lab at IIT Delhi as a DST woman scientist. She has expertise in MD simulations of battery materials.

Dr. Manish Agarwal

Dr. Manish Agarwal is a PhD from IIT Delhi and has over 5 years of experience in adminstration of High performance computing systems. He has experience in moelcular dynamics simulations.

Prof. Fatima jalid

Prof. Fatima is an Assistant Professor in Chemical Engineering at NIT Srinagar. She is a PhD from IIT Delhi and has experinece ab initio micro-kinetic modeling of catalytic reactions.

Dr. Imteyaz Alam

Dr. Imteyaz Alam is a PhD from University of Delhi. He has received Marie Sklodowska-Curie Fellowship. He is currently working as a postdoctoral asssociate at the University of Milan. He has experience in working on micro-kinetic modeling of catalytic reactions.

Prof. Puneet Gupta

Prof. Puneet Gupta is an Assistant Professor in Chemistry at IIT Roorkee. He is a PhD from University of Frankfurt, Germany. He possesses extensive experience of working in homogeneous computational catalysis.

MOlecular Modeling of Catalytic reactions

This course is a must for those working in catalysis. You get to appreciate the theory behind various experimental observations. Tutorial sessions are provided for various software so that students could generate results themselves. A lot of emphasis is on reading research articles, which is very important for a graduate level course. Design of catalysts at a molecular level to achieve the desired performance parameters is quite interesting.

-Prof. Divesh Bhatia, IIT Delhi

The course enabled me to appreciate as well as understand the full range of theories and efforts involved in building the basics of Density Functional Theory calculations. The best part about the course is a balanced combination of theoretical ideas and its application from the latest in research.

-Dr. Manish Agarwal , HPC Admin, IIT Delhi

Advanced Simulation Methods (ASM): DFT, MD and Beyond

ASM is a first-of-its-kind event dedicated to advanced computational methods such as Density Functional Theory (DFT), Molecular Dynamics (MD) simulation techniques and their applications to solve various multiscale and multidisciplinary research problems. The aim of the event is to bring together researchers and scientists working in various computational methods to exchange ideas in state-of-the-art methods in electronic and atomic structure.