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Puneet Gupta
Puneet Gupta Assistant Professor puneetgfcy[at] 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
Nov 2018On goingAssistant Professor IIT Roorkee
April 2018Nov 2018Corporate R & D ScientistMomentive Performance Materials (A global silicones industry)
20172018Max Planck Institute FellowMax Planck Institute for Chemical Energy Conversion (with Prof Frank Neese)
20152016Max Planck Institute Fellow Max Planck Institute for Coal Research, Germany (with Prof Walter Thiel)
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, Germany2017-2018
Max Planck Institute FellowshipMax Planck Institute for Coal Research, Germany2015-2016
PhD Fellowship CitySolar AG and Beilstein-Institut Frankfurt, Germany2009-2014
Merit-cum-means (MCM) Scholarship IIT Kanpur, India2003-2008
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, Germany2009-2016
MSc Integrated Chemistry & EngineeringIndian Institute of Technology Kanpur, India2003-2008
Administrative Background
2018PresentDepartment CoordinatorScience Day, IIT Roorkee
Participation in seminars
NamePlaceSponsored ByDate
46th Symposium on Theoretical Chemistry: "Quantum Chemistry of Complex Systems"University of Münster, GermanyUniversity of Frankfurt2010
Young Researcher ConclaveIIT Ghandinagar, IndiaIIT Ghandinagar, India2011
ZCAM Conference: Spin States in Inorganic ChemistryZaragoza Scientific Center for Advanced Modeling (ZCAM), SpainUniversity of Frankfurt & ZCAM2012
Conference on Medicinal Redox Inorganic ChemistryFriedrich–Alexander University Erlangen–Nürnberg, Germany University of Frankfurt2013
Frontiers of Computational Biomolecular Spectrometry and Mass SpectrometryJülich Research Centre, Germany Centre Européen de Calcul Atomique et Moléculaire2013
Young Investigator Meet (YIM)RWTH Aachen University, Germany Embassy of India, Berlin, Germany2014
IT for Life SciencesChempark, Leverkusen, Germany Bayer Pharmaceuticals2014
Hybrid QM / MM Approaches to BiochemistryEPFL, Lausanne, SwitzerlandCECAM & MPI2015
3rd ORCA Users’ MeetingMax Planck Institute, Muelheim, Germany Max Planck Institute, Muelheim, Germany2017
Electronic Structure and Spectroscopy of Transition Metal ComplexesGelsenkirchener Wissenschaftspark, GermanyMax Planck Institute, Germany2017
BIOVIA Dassault Systems ConferenceBangalore, IndiaBIOVIA Dassault Systems2018
Teaching Engagements
TitleCourse CodeClass NameSemester
General Organic and Inorganic ChemistryCYN 104MSc IntegratedSpring
Chemistry of Industrial Processes CYN 782MTech & PhDSpring
Visits to outside institutions
Institute VisitedPurpose of VisitDate
IIT DelhiResearch collaborations2018
Advanced Simulation Methods: DFT, MD and BeyondIIT DelhiI2019
Participation in short term courses
Couse NameSponsored ByDate
Linear Algebra and Introduction to MATLABGoethe Graduate Academy, Germany2013
Introduction to BiostaticsInstitute of Molecular Biology, Mainz, Germany 2013
Short Course Statistics (Theory and R)Goethe Graduate Academy, Frankfurt, Germany2013
Personality Based CommunicationGoethe Graduate Academy, Frankfurt, Germany2013
Scientific Paper WritingGoethe Graduate Academy, Frankfurt, Germany2013
Special Lectures Delivered
Potential Energy Surfaces (ORCA users meeting, A lecture-cum-workshop session)Muelheim, Germany2017
Biomimetic Hydroxylation of Aromatic and Aliphatic C-H Bonds (Indian Embassy Berlin, Germany)Aachen, Germany2014
National International Collaboration
Catalytic C-H ActivationIIT DRP
Catalysis in Polymerization IIT HRP
Computer based Mechanistic InsightsIIT RRP
Refereed Journal Papers
  • Angew. Chem. Int. Ed. 2011, 50, 5397-5400. (From University of Frankfurt)
  • Angew. Chem. Int. Ed. 2015, 54, 12431-12436. (VIP Article, Journal's Cover Article) (From Max Planck Institute)
  • Angew. Chem. Int. Ed. 2017, 56, 3599-3604. (From Max Planck Institute)
  • Angew. Chem. Int. Ed. 2018, 57, 15717-15722. (From Max Planck Institute)
  • J. Am. Chem. Soc. 2018, 140 (8), 3156-3169. (From Max Planck Institute)
  • Chem. Eur. J. 2015, 21, 11735-11744. (Hot Article, Journal's Cover Article) (From University of Frankfurt)
  • Chem. Eur. J. 2017, 23, 1427-1435. (Hot Article) (From University of Frankfurt)
  • Chem. Asian J. 2014, 9, 3163-3173. (From University of Frankfurt)


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