Puneet Gupta - Department of Chemistry,Indian Institute of Technology Roorkee
Puneet Gupta
Puneet Gupta Assistant professor puneet.gupta@cy.iitr.ac.in 01332-28-5742
Areas of Interest
  • Molecular Modelling, Quantum Chemistry, Density Functional Theory, CCSD(T), CASSCF, Computational Catalysis, Reaction Mechanisms, In Silico Catalyst Design, Applications in Industrial Processes
Professional Background
2018-12-01OngoingAssistant ProfessorIIT Roorkee
2018-05-016 months 29 daysCorporate R & D ScientistMomentive Performance Materials (A global silicones industry)
2017-05-0111 months 29 daysMax Planck Institute FellowMax Planck Institute for Chemical Energy Conversion (with Prof Frank Neese)
2015-01-011 year 11 months 30 daysMax Planck Institute FellowMax Planck Institute for Coal Research, Germany (with Prof Walter Thiel)
Multiple Posts
2019-01-14Department CoordinatorScience Day, IIT Roorkee
2019-01-01OngoingOffice Incharge Computer LabIIT R
2020-01-01OngoingDepartment Representative Committee - MemberIIT R
2020-01-01OngoingDepartment Administrative Committee - Member at IIT RIIT R
Honors and Awards
Inspire Momentive Award Momentive Performance Materials (A global silicones industry)2018
Max Planck Institute Fellowship Max Planck Institute for Chemical Energy Conversion, Germany2018
Max Planck Institute FellowshipMax Planck Institute for Coal Research, Germany2016
PhD Fellowship CitySolar AG and Beilstein-Institut Frankfurt, Germany2014
Merit-cum-means (MCM) Scholarship IIT Kanpur, India2008
Summer Research ScholarshipUniversity of Massachusetts, Amherst, USA2006
Best Project Award (by Mechanical Engineering Department)IIT Kanpur, India2005
Educational Details
PhDComputational Chemistry & Inorganic ChemistryUniversity of Frankfurt, Germany2016
MSc Integrated Chemistry & EngineeringIndian Institute of Technology Kanpur, India2008
Participation in seminars
NamePlaceSponsored ByDate
46th Symposium on Theoretical Chemistry: "Quantum Chemistry of Complex Systems"University of Münster, GermanyUniversity of Frankfurt2010-01
Young Researcher ConclaveIIT Ghandinagar, IndiaIIT Ghandinagar, India2011-01
ZCAM Conference: Spin States in Inorganic ChemistryZaragoza Scientific Center for Advanced Modeling (ZCAM), SpainUniversity of Frankfurt & ZCAM2012-01
Conference on Medicinal Redox Inorganic ChemistryFriedrich–Alexander University Erlangen–Nürnberg, Germany University of Frankfurt2013-01
Frontiers of Computational Biomolecular Spectrometry and Mass SpectrometryJülich Research Centre, Germany Centre Européen de Calcul Atomique et Moléculaire2013-01
Young Investigator Meet (YIM)RWTH Aachen University, Germany Embassy of India, Berlin, Germany2014-01
IT for Life SciencesChempark, Leverkusen, Germany Bayer Pharmaceuticals2014-01
Hybrid QM / MM Approaches to BiochemistryEPFL, Lausanne, SwitzerlandCECAM & MPI2015-01
3rd ORCA Users’ MeetingMax Planck Institute, Muelheim, Germany Max Planck Institute, Muelheim, Germany2017-01
Electronic Structure and Spectroscopy of Transition Metal ComplexesGelsenkirchener Wissenschaftspark, GermanyMax Planck Institute, Germany2017-01
BIOVIA Dassault Systems ConferenceBangalore, IndiaBIOVIA Dassault Systems2018-01
Teaching Engagements
TitleCourse CodeClass NameSemester
General Organic and Inorganic ChemistryCYN 104MSc IntegratedSpring
Kinetics and PhotochemistryCYN 504MScSpring
Group theory and spectroscopyCYN 302MScSpring
Quantum Chemistry and Chemical BondingCYN 301MScAutumn
Physical ChemistryCYN 001MScAutumn
Chemistry of Industrial Processes CYN 782MTech & PhDSpring
Research Scholar Groups
Scholar NameInterest
Sumangla AroraComputational Studies on Metal Catalyzed C-H Activation
ParveenEffective Catalysts for Water Oxidation - Computational Screening
Visits to outside institutions
Institute VisitedPurpose of VisitDate
IIT DelhiResearch collaborations2019-03-17
IIT GConference2019-12-25
Advanced Simulation Methods: DFT, MD and BeyondIIT Delhi2019-01
Participation in short term courses
Couse NameSponsored ByDate
Linear Algebra and Introduction to MATLABGoethe Graduate Academy, Germany2013-01
Introduction to BiostaticsInstitute of Molecular Biology, Mainz, Germany 2013-01
Short Course Statistics (Theory and R)Goethe Graduate Academy, Frankfurt, Germany2013-01
Personality Based CommunicationGoethe Graduate Academy, Frankfurt, Germany2013-01
Scientific Paper WritingGoethe Graduate Academy, Frankfurt, Germany2013-01
Special Lectures Delivered
Potential Energy Surfaces (ORCA users meeting, A lecture-cum-workshop session)Muelheim, Germany2017-01
Biomimetic Hydroxylation of Aromatic and Aliphatic C-H Bonds (Indian Embassy Berlin, Germany)Aachen, Germany2014-01
Particulars of course - Currently looking for talented and highly motivated PhD students. Few positions are available.
Refereed Journal Papers

Representative publications:

  • Angew. Chem. Int. Ed. 2011, 50, 5397-5400. 
  • Angew. Chem. Int. Ed. 2015, 54, 12431-12436. (VIP Article, Journal's Cover Article
  • Angew. Chem. Int. Ed. 2017, 56, 3599-3604.
  • Angew. Chem. Int. Ed. 2018, 57, 15717-15722. 
  • J. Am. Chem. Soc. 2018, 140 (8), 3156-3169. 
  • Chem. Eur. J. 2015, 21, 11735-11744. (Hot Article, Journal's Cover Article)
  • Chem. Eur. J. 2017, 23, 1427-1435. (Hot Article
  • Chem. Asian J. 2014, 9, 3163-3173.
  • Inorg. Chem. 2020, 59, 6, 4118–4128.
  • New J. Chem. 2020, 44, 9255-9263.
  • Chem. Asian J. 2020, 15, 531-539.
  • Polyhedron 2020, 186, 114617.
  • Taylor & Francis Group, CRC Press. 2020, Accepted.  Book chapter: Direct Natural Gas Conversion to Value-Added Chemicals, 



# # # # # | # # #
Credits : Information Management Group, IIT Roorkee
Copyright © , All Rights Reserved, Institute Computer Centre, IIT Roorkee.