Dr. Ravi Kumar

Max Planck Institute for Dynamics of Complex Technical Systems
Molecular Simulations and Design
+49 391 6110 276
S1.11

Main Focus

My research interests lie in the field of computational inorganic chemistry, particularly in studying the electronic structures and reactivity of transition metal complexes. I aim to investigate catalytic mechanisms and design new materials for sustainable applications using quantum mechanical methods and density functional theory (DFT). I am also exploring the role of microsolvation and solvent effects in enhancing catalytic processes.


Selected Publications

  1. The Fully Oxidized State of the Glutamate Coordinated O2-Tolerant [NiFe]-Hydrogenase Shows a Ni(III)/Fe(III) Open-Shell Singlet Ground State. J. Am. Chem. Soc. 2023, 145, 10954–10959.
  2. Rebound or Cage Escape? The Role of the Rebound Barrier for the Reactivity of Non‐Heme High‐Valent FeIV=O species. Chem. Eur. J. 2024, 30, e202303300.
  3. Synthesis, Characterization, and Reactivity of Bispidine-Iron(IV)-Tosylimido Species. Inorg. Chem. 2024, 63, 12109–12119. 
  4. A Six-Coordinate High-Spin FeIV=O Species of Cucurbit[5]uril: A Highly Potent Catalyst for C-H Hydroxylation of Methane, If synthesized. Chem. Commun. 2021, 57, 13760-13763.
  5. Mechanistic Insights into the Oxygen Atom Transfer Reactions by Nonheme Manganese Complex: A Computational Case Study on the Comparative Oxidative Ability of Manganese-Hydroperoxo vs High-Valent MnIV═O and MnIV–OH Intermediates. Inorg. Chem. 2021, 60, 12085-12099. 
  6. Role of oxidation state, ferryl-oxygen, and ligand architecture on the reactivity of popular high-valent FeIV= O species: A theoretical perspective. Coord. Chem. Rev. 2020, 419, 2133977.
  7. Comparative oxidative ability of iron (III)-iodosylarene vs. high-valent iron (IV/V)-oxo species: Is lower oxidation state a key to enhance selectivity in organic transformations? J. Indian Chem. Soc. 2019, 96, 825-836. 
  8. Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)‐Oxo Species: Single‐State vs. Two‐State Reactivity. Chem. Eur. J. 2018, 24, 6818-6827.
  9. Computational Insight Into Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-heterocyclic Carbene Complex. Inorg. Chem. 2017, 56, 14859-14869.  

Curriculum Vitae

Academic Qualifications

  • July 2015-January 2022: Ph.D. in Chemistry (IIT Bombay, India)
  • June 2013-June 2015: M.Sc. in Chemistry (IIT Indore, India)
  • May 2010-June 2013: B.Sc. (Hons.) in Chemistry (Kirori Mal College, University of Delhi, India)

Research Experience

  • July 2024-Present: MPI-WIS Postdoctoral Researcher (Joint WIS Israel and MPI Magdeburg)
  • July 2022-June 2024: Ernst-Dieter-Gilles Postdoctoral Researcher (MPI Magdeburg)
  • December 2021-June 2022: Institute Postdoctoral Researcher (IIT Bombay, India)
  • July 2015-January 2022: Ph.D. Thesis Research (Supervisor: Prof. Gopalan Rajaraman, IIT Bombay, India) 
  • July 2019-December 2019: Visiting Research Scholar (University of Heidelberg, Germany)
  • July 2014-June 2015: M.Sc. Thesis Research (Supervisor: Prof. Shaikh M. Mobin, IIT Indore, India)
  • May 2014-July 2014: Research Intern (Department of Chemistry, University of Delhi, India)

Scholastic Achievements

  • Qualified Joint CSIR-UGC NET exam in December 2013 (All India Rank: 67)
  • Qualified GATE exam in 2015 (All India Rank: 202)
  • Awarded Junior and Senior Research Fellowship (Council of Scientific and Industrial Research)
  • Awarded Ernst-Dieter-Gilles Postdoctoral Fellowship 2022
  • Awarded Joint MPI-WIS Postdoctoral Fellowship 2024
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