Previous Members
(PhD and MSc Students)
PhD Completed
Sumangla Arora
Joined the group in April 2019 as JRF ---- PhD thesis defended in April 2024
Research Interests: Enzymatic Reactions, Transition Metals, DFT
M.Sc. -Kirorimal College, University of Delhi (2016-2018)
B.Sc. - Daulat Ram College, University of Delhi (2013-2016)
Publications:
Eur. J. Inorganic Chemistry (2022) (Selected as VIP article)
Catalysis Today (2022)
Chem. Asian J. (2023)
Chem. Asian J. (2023) (Under ACES - Wiley Talents)
Chem. Eur. J. (2024)
Chem. Asian J. (2024)
Achievements:
Sci-Art was appreciated at INYAS International Sci-Art Image Competition. (2021)
Won best oral presentation award in Chem-Day 2021 organized by Department of Chemistry IIT Roorkee. (2021)
Won 2nd Prize at INYAS International Sci-Art Image Competition. (2022)
Won best poster presentation award at Theoretical Chemistry Symposium 2023 held at IIT Madras. (2023)
Conferences and Workshops:
Attended a workshop entitled "Mumbai Workshop in Quantum Chemistry" organized by lIT Bombay from June 5, 2019, to June 9, 2019.
Attended the DST & ACS Workshop in October 2020.
Attended the India International Science Festival 2020 (IISF 2020) virtual event.
Attended the Computational Chemistry Webinar Series (08/07/2020 to 12/08/2020) organized by the Zastra Innovation Private Limited.
Participated in the Theoretical Chemistry Symposium 2021.
Participated in the Poster Presentation at the International conference "Enabling towards sustainable future" (08/09/2022 to 10/09/2022) organized by the Chemical engineering department, IIT Roorkee
Participated in the Poster Presentation at the Chem-Day 2022 (November) organized by Department of Chemistry IIT Roorkee.
Hobbies:
Reading biographies
Creating illustrations
Playing snooker
Mahika Luthra
MSc. thesis title: Density functional theoretical studies on a small biomimetic model of tyrosinase
M.Sc. - IIT Roorkee (2018-2020)
B.Sc. - Hindu College, Delhi University (2015-2018)
Current position: PhD in Computational Catalysis, University of Oslo, Norway
Kashish Madan
MSc. thesis title: Prediction of C-H activation barriers using a benchmarked computational method
M.Sc. - IIT Kanpur (2018-2020)
B.Sc. - Deshbandhu College, University of Delhi (2015-2018)
Kashish was 2019 Spark Internship fellow
Current position: Executive officer (Chemist), ONGC
Sahil Gahlawat
MSc. thesis title: Computational screening of silicon containing solvents for lithium-ion batteries based on their oxidation potentials
M.Sc. - IIT Roorkee (2018-2020
B.Sc. - Motilal Nehru College, Delhi University (2015-2018)
Current Position: PhD in Computational Chemistry, The Arctic University of Norway
Neha
MSc. thesis title: Hydrogenation of alkynes to alkenes using [Cp * Ru] based Catalyst - A Computational Study
M.Tech. - IIT Roorkee (2018-2020)
M.Sc. - University of Kota (2016-2018)
B.Sc. - University of Kota (2013-2016)
Sourabh
MSc. thesis title: Density functional theoretical studies on direct conversion of methane to formaldehyde catalysed by [Al2O3] • +
M.Sc. - IIT Roorkee (2019-2021)
B.Sc. - ARSD College, University of Delhi (2016-2019)
Current Position: Education Associate at QrioctyBox
Tanvi Malhotra
MSc. thesis title: C−H bond activation by diatomic metal oxide cations [MO]+
M.Sc. - IIT Roorkee (2019-2021)
B.Sc. - Panjab University, Chandigarh (2016-2019)
Current Position: IIM, Shillong
Nazra
MSc. thesis title: Alkane activation to alcohol using dinuclear Cu2O2 based catalyst through density functional theory
M.Sc. - IIT Roorkee (2019-2021)
B.Sc. - Shaheed Rajguru College of Applied Science For Women, University of Delhi (2016-2019)
Kumar Shashwat
MSc. thesis title: - Examining the reactivity of dioxygen and methane with boron cluster using In-silico-methods
M.Sc. Chemistry - IIT Roorkee (2020-2022)
B.Sc. - Sri Venkateshwara College, University of Delhi
Current Position: Preparing for civil service examination
Anson THoMAS
MSc. thesis title: - In–silico adsorption studies of atoms using planewave DFT
M.Sc. Chemistry - IIT Roorkee (2020-2022)
B.Sc. - St. Stephen's College, University of Delhi (2017-2020)
Current Position: PMRF Scholar at computational catalysis center, IIT Roorkee
Dev Gupta
MSc. thesis title: Reckoning stationary points in chemical reactions using In-silico-methods
Research Interests: DFT, Catalysis Integrated M.Sc. Chemistry (2018-2023), IIT Roorkee
Current Position: Associate Software Engineer, Blume Global India Private Limited, Bangalore
Akansha Tondak
MSc. thesis title: Orbital-driven Insights into the reactivity of h-BN towards methane oxidation
Research Interests: Unravelling the chemistry of boron-based compounds with alkanes
M.Sc. - IIT Roorkee (2021-2023) B.Sc. - Sri Venkateswara College (2018-2021), Delhi University
Current Position: FIITJEE, Punjabi Bagh, Delhi
Hrithik m
Project Student - Nov 2023 - April 2024.
Research Interests: Electronic structure theory, Catalysis
M.Sc. - NIT Calicut (2021-2023)
B.Sc. - Sacred Heart College, Thevara. (Affiliated to Mahatma Gandhi University, Kottayam) (2018-2021)
Current Position: PhD in Spain