Puneet Gupta

Research Interests

Molecular Modelling, Quantum Chemistry, Density Functional Theory, CCSD(T), CASSCF, Computational Catalysis, Reaction Mechanisms, In Silico Catalyst Design, Applications in Industrial Processes

BioSketch

Educational Details

University of Frankfurt, Germany

2016

PhD, Computational Chemistry & Inorganic Chemistry

Indian Institute of Technology Kanpur, India

2008

MSc Integrated , Chemistry & Engineering

Professional Background

Max Planck Institute Fellow

01 May 2017 - 30 Apr 2018

Max Planck Institute for Chemical Energy Conversion (with Prof Frank Neese)

Assistant Professor

01 Dec 2018 - Present

IIT Roorkee

Corporate R & D Scientist

01 May 2018 - 30 Nov 2018

Momentive Performance Materials (A global silicones industry)

Max Planck Institute Fellow

01 Jan 2015 - 31 Dec 2016

Max Planck Institute for Coal Research, Germany (with Prof Walter Thiel)

Research

Publications

Honors And Awards

Honors

Momentive Performance Materials (A global silicones industry)

2018

Inspire Momentive Award

Max Planck Institute for Chemical Energy Conversion, Germany

2018

Max Planck Institute Fellowship

Max Planck Institute for Coal Research, Germany

2016

Max Planck Institute Fellowship

CitySolar AG and Beilstein-Institut Frankfurt, Germany

2014

PhD Fellowship

IIT Kanpur, India

2008

Merit-cum-means (MCM) Scholarship

University of Massachusetts, Amherst, USA

2006

Summer Research Scholarship

IIT Kanpur, India

2005

Best Project Award (by Mechanical Engineering Department)

Teaching Engagements

General Organic and Inorganic Chemistry ( CYN 104 )

Spring

Kinetics and Photochemistry ( CYN 504 )

Spring

Group theory and spectroscopy ( CYN 302 )

Spring

Quantum Chemistry and Chemical Bonding ( CYN 301 )

Autumn

Physical Chemistry ( CYN 001 )

Autumn

Chemistry of Industrial Processes ( CYN 782 )

Spring

Students

Associate Scholars

Sumangla Arora

Computational Studies on Metal Catalyzed C-H Activation

Parveen

Effective Catalysts for Water Oxidation - Computational Screening

Miscellaneous

Events

Linear Algebra and Introduction to MATLAB

01 Jan 2013 - Present

Goethe Graduate Academy, Germany

Potential Energy Surfaces (ORCA users meeting, A lecture-cum-workshop session)

01 Jan 2017 - Present

46th Symposium on Theoretical Chemistry: "Quantum Chemistry of Complex Systems"

01 Jan 2010 - Present

University of Frankfurt

Advanced Simulation Methods: DFT, MD and Beyond

01 Jan 2019 - Present

Introduction to Biostatics

01 Jan 2013 - Present

Institute of Molecular Biology, Mainz, Germany

Biomimetic Hydroxylation of Aromatic and Aliphatic C-H Bonds (Indian Embassy Berlin, Germany)

01 Jan 2014 - Present

Young Researcher Conclave

01 Jan 2011 - Present

IIT Ghandinagar, India

Short Course Statistics (Theory and R)

01 Jan 2013 - Present

Goethe Graduate Academy, Frankfurt, Germany

ZCAM Conference: Spin States in Inorganic Chemistry

01 Jan 2012 - Present

University of Frankfurt & ZCAM

Personality Based Communication

01 Jan 2013 - Present

Goethe Graduate Academy, Frankfurt, Germany

Conference on Medicinal Redox Inorganic Chemistry

01 Jan 2013 - Present

University of Frankfurt

Scientific Paper Writing

01 Jan 2013 - Present

Goethe Graduate Academy, Frankfurt, Germany

Frontiers of Computational Biomolecular Spectrometry and Mass Spectrometry

01 Jan 2013 - Present

Centre Européen de Calcul Atomique et Moléculaire

Young Investigator Meet (YIM)

01 Jan 2014 - Present

Embassy of India, Berlin, Germany

IT for Life Sciences

01 Jan 2014 - Present

Bayer Pharmaceuticals

Hybrid QM / MM Approaches to Biochemistry

01 Jan 2015 - Present

CECAM & MPI

3rd ORCA Users’ Meeting

01 Jan 2017 - Present

Max Planck Institute, Muelheim, Germany

Electronic Structure and Spectroscopy of Transition Metal Complexes

01 Jan 2017 - Present

Max Planck Institute, Germany

BIOVIA Dassault Systems Conference

01 Jan 2018 - Present

BIOVIA Dassault Systems

Visits

IIT Delhi

2019-03-17

Research collaborations

IIT G

2019-12-25

Conference

Administrative Positions

Department Coordinator

14 Jan 2019 - 14 Jan 2019

Science Day, IIT Roorkee

Office Incharge Computer Lab

01 Jan 2019 - Present

IIT R

Department Representative Committee - Member

01 Jan 2020 - Present

IIT R

Department Administrative Committee - Member at IIT R

01 Jan 2020 - Present

IIT R

Particulars of course