What We Do
We investigate atomic-level features of complex processes in heterogeneous catalysis to aid in the design of novel catalysts. To achieve this, we use and develop advanced atomistic simulation tools.
Molten Salt Catalysis
We are using atomistic simulations to understand and design dopants for activating molten salts such as KCl for methane pyrolysis.
Molten Alloy Catalysis
Using ab intio molecular dynamics simulations, we are trying to understand the surface and catalytic properties of novel molten alloys
Zeolite Catalysis
We are performing DFT calculations to elucidate the nature of catalytic sites and mechanistic pathways for biomass conversion in zeolites.
Metal Oxide Catalysis
We are performing quantum mechanical methods to understand the structures and nature of catalytic sites in bulk and supported metal oxides
Transition-State Finding Method
We are developing efficient optimization tools based on machine-learning methods for accelerated discovery of transition states.
Ionic Slab Geometries
We are developing methods to efficiently simulate ionic slab geometries.
Latest News
December , 2025
Aditya Goyal defends his PhD thesis sucessfully. Congrats Aditya!
December , 2025
Abir Lal Bose gets IPDF in Department of Chemical Engineering, IIT Kharagpur. Congrats Abir!
November , 2025
Nikil Surya defends his PhD thesis sucessfully. Congrats Nikil!
July , 2025
Nidhi Tiwari joins the ensemble.
July , 2025
Prateek Kumar Panday defends his Master's thesis sucessfully. Congrats Prateek!
April , 2025
Abir Lal Bose defends his PhD thesis sucessfully. Congrats Abir!
December , 2024
Siddharth Gautam joins the ensemble.
Jayant Mahlawat joins the ensemble.
B S Nishok Balaji joins the ensemble.
December , 2024
Prateek Kumar Panday gets placed in Genpact. Congrats Prateek!
October , 2024
Vikash Kumar Gupta defends his Master's thesis sucessfully. Congrats Vikash!
September , 2024
Nikil Surya wins 2nd prize in oral presentation UCRA3, 2024 (Warsaw University of Technology). Congrats Nikil!
August , 2024
Subhadeep Dey gets placed in Reliance Industries Limited. Congrats Subhadeep!
July , 2024
Subhadeep Dey defends his Master's thesis sucessfully. Congrats Subhadeep!
Abdul Kaish defends his Master's thesis sucessfully. Congrats Abdul!
June , 2024
Vikash Kumar Gupta gets placed in Raspa Pharma Pvt. Limited. Congrats Vikash!
Abdul Kaish gets placed in Sharp Mint Limited. Congrats Abdul!
April , 2024
Abir Lal Bose sucessfully delivered his open seminar. Congrats Abir!
January , 2024
Anas Ali joins the ensemble.
Hema Punyamoorty joins the ensemble.
December , 2023
Rishika gets placed in Indian Oil Corporation Limited. Congrats Rishika!
Raghav Singh gets placed in Indian Oil Corporation Limited. Congrats Raghav!
October , 2023
Sandra Liz Simon wins 3rd prize in oral presentation ChEmference 2023 (BITS Goa). Congrats Sandra!
July , 2023
Fouziya defends her Master's thesis sucessfully. Congrats Fouziya!
Rishika defends her Master's thesis sucessfully. Congrats Rishika!
June , 2023
Baljit Singh defends his Master's thesis sucessfully. Congrats Baljit!
Sunny Kumar Bhagat wins Chemical Engineering Proficiency Medal (best undergraduate project). Congrats Sunny!
June , 2023
Abir Lal Bose wins 2nd best poster award at MSSAP, IIT Bombay. Congrats Abir!
Neeru Kureel joins the ensemble.
February , 2023
Baljit Singh gets Phd offer from University of Colorado Boulder. Congrats Baljit!
Ananyae Kumar Bhartari gets MS in Statistics, offer from University of Pennsylvania. Congrats Ananyae!
January , 2023
Subhadeep Dey joins the ensemble.
Vikash Kumar Gupta joins the ensemble.
January , 2023
Abdul Kais joins the ensemble.
Prateek Kumar Panday joins the ensemble.
December , 2022
Fouziya gets placed in Tata Steel Limited. Congrats Fouziya!
November , 2022
Krishna Jaiswal defends his Master's thesis sucessfully. Congrats Krishna!
September , 2022
Krishna Jaiswal wins 1st prize in oral presentation (CHEMTSF-2022) IIT Roorkee. Congrats krishna!
August , 2022
Juhi Srivastava (Post-Doctoral Fellow) joins the ensemble.
Deepak Gorai (Post-Doctoral Fellow) joins the ensemble.
July , 2022
Raghav Singh defends his Master's thesis sucessfully. Congrats Raghav!
May , 2022
Akshat Mishra (UnderGraduate Student) joins the ensemble.
February , 2022
Mahesh Dutt Bhatt (Post Docs Student) joins the ensemble.
February , 2022
Rishika (Graduate Student) joins the ensemble.
Baljit Singh (Graduate Student) joins the ensemble.
December , 2021
Sandra Liz Simon (PhD Student) joins the ensemble.
Kanishka gets placed in JP Morgan & Chase Company. Congrats Kanishka!
August , 2021
Smita Ghosh gets placed in Johnson Matthey as a Modelling Scientist. Congrats Smita!
July , 2021
Sayali defends her Master's thesis sucessfully. Congrats Sayali!
May , 2021
Vrahant Nagoria (UnderGraduate Student) joins the ensemble.
February , 2021
Sunny Kumar Bhagat (UnderGraduate Student) joins the ensemble.
Ananyae Kumar Bhartari (UnderGraduate Student) joins the ensemble.
January , 2021
Raghav Singh Thakur (Graduate Student) joins the ensemble.
December , 2020
Sayali gets placed in Tata Advanced System Limited. Congrats Sayali!
Rupesh Kumar Singh (PhD - Student) joins the ensemble.
November , 2020
Aman Gupta gets placed in Capgemini. Congrats Aman!
September , 2020
Smita Ghosh (Post Docs Student) joins the ensemble.
July , 2020
Aman Gupta defends his Master's thesis sucessfully. Congrats Aman!
January , 2020
Sandeep (Graduate Student) joins the ensemble.
Sayali (Graduate Student) joins the ensemble.
Ayushi Goyal (Graduate Student) joins the ensemble.
October , 2019
Sajal Kanti (Post Docs Student) joins the ensemble.
Nikil Surya Rajaprbhu (PhD Student) joins the ensemble.
October , 2019
Krishna Jaiswal (Graduate Student) joins the ensemble.
Aditya Goyal (PhD - Student) joins the ensemble.
July , 2019
Shilpa defends her Master's thesis sucessfully. Congrats Shilpa!
June , 2019
Sai defends his Master's thesis sucessfully. Congrats Sai!
Raghav defends his Master's thesis sucessfully. Congrats Raghav!
May , 2019
Lakshay Tyagi (UnderGraduate Student) joins the group
March , 2019
Anirban Ghosh (UnderGraduate Student) joins the team.
Kanishka (UnderGraduate Student) joins the ensemble.
Aviral Singh (UnderGraduate Student) joins the ensemble.
February , 2019
Shivali Agrawal gets Phd offer from University of Cornell. Congrats Shivali!
January , 2019
Shilpa gets Phd offer from University of Houston. Congrats Shilpa!
December , 2018
Nitesh (Graduate Student) joins the ensemble.
Aman Gupta (Graduate Student) joins the ensemble.
AVBK Sai Phani Kumar gets placed in Quantiphi. Congrats Sai!
December , 2018
Raghav gets placed in ExxonMobil. Congrats Raghav!
Shilpa gets placed in TigerAnalytics. Congrats Shilpa!
October , 2018
Ragamaye Tigiripalli (PhD Student) joins the ensemble.
Abir Lal Bose (PhD - Student) joins the ensemble.
July , 2018
Jaishri successfully defends her Master's thesis. Congrats Jaishri!
May , 2018
Deeksha Yadav (UnderGraduate Student) joins the ensemble.
Parth Chhaparwal (UnderGraduate Student) joins the ensemble.
Akhil Dubey (UnderGraduate Student) joins the ensemble.
May , 2018
Harshit Verma (UnderGraduate Student) joins the ensemble.
Debjyoti Bhakta (UnderGraduate Student) joins the ensemble.
February , 2018
Shivali Agrawal (UnderGraduate Student) joins the ensemble.
January , 2018
Pranshu Tripathi (UnderGraduate Student) joins the ensemble.
Shilpa Kumari (Graduate Student) joins the ensemble.
January , 2018
Raghav Saxena (Graduate Student) joins the ensemble.
AVBK Sai Phani Kumar (Graduate Student) joins the ensemble.
December , 2017
Sarthak Gupta (UnderGraduate Student) joins the ensemble.
Jaishri gets placed in American Express. Congrats Jaishri!
November , 2017
Amartya Prusty (UnderGraduate Student) joins the ensemble.
November , 2017
Professor Vishal Agarwal publishes in Science.
August , 2017
Professor Vishal Agarwal is awarded Ramanujan Fellowship.
May , 2017
Ashar Ahmad (UnderGraduate Student) joins the ensemble.
Dharmendra (UnderGraduate Student) joins the ensemble.
Nikhil Chole (UnderGraduate Student) joins the ensemble.
May , 2017
Shivam joins (UnderGraduate Student) the team.
Deepak Yadav (UnderGraduate Student) joins the ensemble.
May , 2017
Jaswinder Singh (UnderGraduate Student) joins the ensemble.
Sandhya Raj (UnderGraduate Student) joins the team.
April , 2017
Jaishri Jain (Graduate Student) Joins the ensemble.
