Susmita De obtained her Ph. D. in 2010 from University of Hyderabad under the guidance of Prof. Eluvathingal D. Jemmis. She has gained research experience in various area of theoretical chemistry by working with Prof. Gernot Frenking at the Department of Chemistry, Philipps-University Marburg, Germany, Prof. Keiji Morokuma at the Fukui Institute for Fundamental Chemistry, Kyoto University, Japan and Prof. Martin Zacharias at the Department of Physics, Technical University Munich, Germany. Her current research focus is on the detailed molecular-level understanding of structure and mechanism of complex molecular and biomolecular systems by molecular dynamics simulations and quantum mechanical/molecular mechanical calculations.
• Structure and bonding analysis
• Mechanistic study
• Biomimetic catalysis
• Enzymatic reactions
• Ion transport across biological membranes
• Main group metal catalysts
• Metal protein interactions
Book Chapter
• “Application of Density Functional Theory in Organometallic Complexes: A Case Study of Cp2M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions”; S. De, E. D. Jemmis In Chemical Reactivity Theory A Density Functional View; Pratim K. Chattaraj, Ed.; Taylor & Francis, CRC Press: Boca Raton, FL, 2009, 193‒214, ISBN – 978-1-4200-6543-5.
Research articles (Latest 10)
• “A Theoretical Study on the Mechanism of Boron Metathesis”; S. De, P. Parameswaran, E. D. Jemmis, Inorg. Chem., 2007, 46, 6091-6098.
• “Differing Reactivities of Zirconium and Titanium Alkoxides with Phenyl Isocyanate: An Experimental and Computational Study”; A. Kumar, S. De, A. G. Samuelson, E. D. Jemmis, Organometallics, 2008, 27, 955-960.
• “Photophysical and Duplex-DNA-Binding Properties of Distamycin Dimers Based on 4,4'- and 2,2'-Dialkoxyazobenzenes as the Core”; S. Ghosh, D. Usharani, S. De, E. D. Jemmis, S. Bhattacharya, Chem. Asian J., 2008, 3, 1949-1961. [This paper has been highlighted as a “Cover Picture”]
• “Design, Synthesis, and DNA Binding Properties of Photoisomerizable Azobenzene−Distamycin Conjugates: An Experimental and Computational Study”; S. Ghosh, D. Usharani, A. Paul, S. De, E. D. Jemmis, S. Bhattacharya, Bioconjugate Chem., 2008, 19, 2332-2345.
• “Half-Sandwich Group 8 Borylene Complexes: Synthetic and Structural Studies and Oxygen Atom Abstraction Chemistry”; G. A. Pierce, D. Vidovic, D. L. Kays, N. D. Coombs, A. L. Thompson, E. D. Jemmis, S. De, S. Aldridge, Organometallics, 2009, 28, 2947-2960.
• “Reactivity of Cationic Terminal Borylene Complexes: Novel Mechanisms for Insertion and Metathesis Chemistry Involving Strongly Lewis Acidic Ligand Systems”; S. De, G. A. Pierce, D. Vidovic, D. L. Kays, N. D. Coombs, E. D. Jemmis, S. Aldridge, Organometallics, 2009, 28, 2961-2975
• “Borylene-based Functionalization of Iron-alkynyl-σ-complexes and Stepwise Reversible Metal-boryl-to-borirene Transformation: Synthesis, Characterization and DFT Studies”; H. Braunschweig, Q. Ye, K. Radacki, P. Brenner, G. Frenking, S. De, Inorg. Chem., 2011, 50, 62-71
• “Electronic Structure of Six-membered N-heterocyclic Carbenes and its Heavier Analogues: Reactivity of the Lone Pair versus the Exocyclic Double Bond”; V. C. Rojisha, S. De, P. Parameswaran, Inorg. Chem., 2012, 51, 8265-8274.
• “Linearly Polarized Emission from PTCDI-C8 One-dimensional Microstructures”; M. Y. Ameen, T. Abhijith, S. De, S. K. Ray, V. S. Reddy, Organic Electronics, 2013, 14, 554-559.
• “Neutral Tricoordinated Beryllium(0) Compounds ‒ Isostructural to BH3 but Isoelectronic to NH3”; S. De, P. Parameswaran, Dalton Trans., 2013, 42, 4650-4656.
• European Molecular Biology Organization (EMBO) Short-Term Fellowship, 2018
• INSPIRE Faculty Award, 2013
• DST Fast Track project for Young Scientist, 2011
• All India top 20% in CSIR-UGC/JRF, 2004 (Qualified for SPM examination).
• Reviewer for International Peer Reviewed Journals, like Journal of Computational Chemistry, Journal for Chemical Theory and Computation, RSC Advances, Chemistry Select, Journal of Chemical Sciences, etc
• Life member of Chemical Research Society of India (CRSI) since 2016.
• Life member of The Indian Science Congress Association since 2018.
• Member of Board of Studies in Chemistry at St. Thomas College (Autonomous), Thrissur since 2019
• Computational chemistry
• Quantum Chemistry
• Organometallic Chemistry
• Coordination Chemistry
• Inorganic Chemistry
• Chemical Bonding
• “A Theoretical Study on the Enzymatic Catalysis by Methane Mono-oxygenase: Designing of Biomimetic Catalysis for the Conversion of Methane to Methanol”; Sponsoring Agency: DST; Grant Sanctioned: ₹ 25,50,000/-; Duration: 3 years (from 10.07.2012 – 18.02.2016), Role – PI.
• “Photo-switchable K+ ion Channel Blockers: A Computational Quantum Mechanical Investigation of the Blocking Action and Design of Efficient Channel Blockers”; Sponsoring Agency: DST-INSA; Grant Sanctioned: ₹ 35,00,000/-; Duration: 5 years (from 11.07.2013 – 10.07.2019), Role – PI.
• “Naked Carbon as a Bridging Ligand in Bimetallic Ruthenium Complexes - A Theoretical Study on the Formation, Stability, Bonding and Reactivity”; Sponsoring Agency: DST-EMR; Grant Sanctioned; ₹34,00,871/-; Duration: 3 years (from 25.01.2017 -), Role – Co-PI
• “A Molecular Level Understanding of Different Binding Modes And Blocking Action Of Quaternary Ammonium Ions With K+-Ion Channel”; Sponsoring Agency: Kerala Govt.; Grant Sanctioned: ₹3,50,000/-; Duration: 3 years (from 21.12.2018 - 20.12.2021), Role - PI.
• “Metal Mediated Immunotoxicity – A Molecular Level Understanding of Metal Binding to MHC-Peptide Complex and T Cell Recognition”; Sponsoring Agency: DST-SERB; Grant Sanctioned: ₹ 27,39,970/-; Duration: 3 years (from 05.02.2020 - 04.02.2023), Role – PI.