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)



Conferences and Workshops:


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


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)


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


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: Online educator 

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