Dr. Puneet Gupta
Institute Research Fellow - Outstanding Young Faculty (2023-2026)
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Faculty, Department of Chemistry, Indian Institute of Technology Roorkee
Joint Faculty, Center for Sustainable Energy, Indian Institute of Technology Roorkee
Ph.D in Computational Catalysis with Prof. Max C. Holthausen from Goethe University Frankfurt, Germany
M.Sc. (Integrated) in Chemistry from Indian Institute of Technology Kanpur
Work Experience
Associate Professor (Since August 2024) at Indian Institute of Technology Roorkee, India
Assistant Professor (December 2018 - August 2024) at Indian Institute of Technology Roorkee, India
Advanced Scientist (April 2018 - November 2018) at Momentive Performance Materials, Bangalore, India
Postdoctoral Scientist (2017 - 2018) with Prof Frank Neese and Prof Shengfa Ye at Max Planck Institute for Chemical Energy Conversion, Germany
Postdoctoral Scientist (2016) with Prof. Walter Thiel at Max Planck Institute for Coal Research, Germany
Max Planck Institute Employee (2015) with Prof. Walter Thiel at Max Planck Institute for Coal Research, Germany
Research Intern (2006, during undergrad) with Prof Patricia Bianconi at University of Massachusetts, Amherst, USA
Professional Recognition/ Award
ICMR Research Grant (2025) from Indian Council of Medical Research
Outstanding and Emerging Young Researcher (2023): Recognition from Wiley-VCH Europe.
Chemistry - An Asian Journal (Wiley) accepted our work under ACES Talents (2023). (ACES: Asian Chemical Editorial Society.)
Outstanding Young Faculty Award (2023) from IIT Roorkee
Core Research Grant (2021) from SERB-DST
Covid Research Grant (2020) from IIT Delhi
FIG Research Grant (2019) from IIT Roorkee
Inspire Momentive Award (2018) by Momentive Performance Materials (A global silicone industry)
Max Planck Institute Fellowship (2017 - 2018) awarded by Max Planck Institute for Chemical Energy Conversion, Germany
Max Planck Institute Fellowship (2015 - 2016) awarded by Max Planck Institute for Coal Research, Germany
PhD Fellowship (2009 - 2014) awarded by CitySolar AG and Beilstein-Institut Frankfurt, Germany
Merit Scholarship (2004 - 2008) awarded by Indian Institute of Technology, Kanpur
Summer Research Scholarship (2006) awarded by University of Massachusetts, Amherst, USA
Administrative Roles @ IITR
SPARK Committee member at IIT R for Undergraduate Internships (2025)
Convener Faculty Search Committee for Center for Sustainable Energy (2024)
Member IIT Roorkee Hospital Committee (2024-Present)
Member ABN School Management Committee, IIT Roorkee Campus (2024-27)
SPARK Committee member at IIT R for Undergraduate Internships (2024)
PARAM Ganga HPC Committee (PG-HPCUC) Member (2023-Present)
Member of Department Research Committee (2024-26)
Chief Warden of Rajeev Bhavan (2022 - 2023) www.iitr.ac.in/campus_life/Hostels/RajivBhawan/
Warden of Rajeev Bhavan (2021 - 2022)
Senate Committee Member for Scholarships and Prizes (Convocational and Non-convocational) (2021 - 2023)
Placement and Internship In-charge (2021-2022)
Member of Department Research Committee
Member of Department Administrative Committee (2 Years)
Department Academic Program Committee
Institute Science Day coordinator
Teaching@IITR
CHEMISTRY OF INDUSTRIAL PROCESSES
GENERAL ORGANIC AND INORGANIC CHEMISTRY
KINETICS AND PHOTOCHEMISTRY
GROUP THEORY AND SPECTROSCOPY
QUANTUM CHEMISTRY AND CHEMICAL BONDING
MOLECULAR MODELING AND SIMULATIONS
COMPUTER PROGRAMMING
PHYSICAL CHEMISTRY
GENERAL CHEMISTRY-II
Computational Approaches to Catalysis & Reaction Design
Invited Talks
Advanced Simulation Methods (2019) @ IIT Delhi, India
Title of the talk: Hydroxylation of non-activated C−H bonds in a copper complex: a DFT based mechanistic study.
Meet IIT Roorkee Chemistry Fresh Talents (2020) @ IIT Roorkee, India
Title of the talk: Potential Energy Diagram of Chemical Reactions: Solving Trivial to Tough Cases using Computations
Theoretical Chemistry Symposium (2021) @ IISER Kolkata
Title of the talk: Computational Catalysis: Exploring Metal-free Routes for Selective Methane Oxidation
Designing Catalysts on Computers (2022) @ IACS Kolkata
Title of the talk: Transition Metal Like Reactivity of Boron Oxide in Presence of Dioxygen for Methane Oxidation
Dynamics of Chemical and Biomolecular Systems (2023) @ IIT Kanpur
Title of the talk: Boron-based Heterogeneous Catalysts for Methane Oxidation: Catalytic Space, Reactivity and Orbital Analysis
30th International Conference on Organometallic Chemistry (2024) Organized by IIT Kanpur, IISER Kolkata and IIT Bombay
Title of the talk: Orbital Analysis Captures the Existence of a Mixed-Valent CuIII−O−CuII Active-Site and its Role in Water-Assisted Aliphatic Hydroxylation
A National Conference Organized by SERB(DST) and Gov. Madhav Science College Ujjain
Title of the talk: Mapping the Insights of Computational-based Catalytic Space for Methane Oxidation
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