Computational Bio-inorganic Chemistry
- Reactivity of Metalloenzymes and Bio-mimetic Catalysts
- C-H, N-H and O-H Bond Activation by Organometallic Catalyst.
- Electronic Structure and Bonding of Exotic Molecules
Education and Training:
- 2014-2017: Postdoctoral Research Fellow; The Hebrew University of Jerusalem Israel.
- 2013-2014: Postdoctoral Research Associate; Indian Institute of Science (IISc), Bangalore.
- 2008-2013: Ph.D.; Indian Institute of Science (IISc), Bangalore.
- 2005-2008: M.S. (Integrated Ph.D.) Chemical Sciences; Indian Institute of Science, Bangalore.
- 2002-2005: B.Sc. Chemistry (Hons.); The University of Burdwan, West Bengal.
Research / Administrative Experience+
Teaching / Other Experience+
M. Sc. Courses
- CHEM1001C: Quantum Chemistry-II
- CHEM1002C: Quantum Chemistry-III
- CHEM0803: Atomic Structure (Hydrongen Atom Part)
- CHEM0892: Computer Applications????
B. Sc. Courses
- CHEM0401: Quantum Chemistry-I
- CHEM02GE2: Chemical Energetics
- CHEM0691: Advanced Physical Practical
Post Graduate Supervision+
1. “Structure and Bonding in Cyclic Isomers of B2AlHnm (n = 3-6, m = -2 to +1): A Comparative Study with B3Hnm, BAl2Hnm and Al3Hnm,” D. Mallick, P. Parameswaran, and E. D. Jemmis, J. Phys. Chem. A, 2008, 112, 13080-13087. (Impact Factor: 2.847)
2. “Which one is preferred: Myers-Saito cyclization of ene-yne-allene or Garratt-Braverman cyclization of conjugated bisallenic sulfone? A theoretical and experimental study,” A. Basak, S. Das, D. Mallick, E. D. Jemmis, J. Am. Chem. Soc., 2009, 131, 15695-15704. (Impact Factor: 13.858)
3. “Generation of Cationic Two-Coordinate Group 13 Ligand Systems by Spontaneous Halide Ejection: Remarkably Nucleophilic Resistant (Dimethylamino) borylene Complexes,” D. A. Addy, G. A. Pierce, D. Vidovic, D. Mallick, Eluvathingal D. Jemmis, J. M. Goicoechea, and Simon Aldridge, J. Am. Chem. Soc., 2010, 132, 4586-4588. (Impact Factor: 13.858)
4. “Selectivity in Garratt-Braverman Cyclization: An Experimental and Computational Study”,
M. Maji, D. Mallick, S. Mondal, A. Anoop, S. S. Bag, A. Basak and E. D. Jemmis, Org. Lett., 2011, 13, 888-891. (Impact Factor: 6.579)
5. “Structure-Activity Relationship of Photocytotoxic Iron(III) Complexes of Modified Dipyridophenazine Ligands”, S. Saha, D. Mallick, R. Majumdar, M. Roy, R. R. Dighe, E. D. Jemmis, and A. R. Chakravarty, Inorg. Chem. 2011, 50, 2975-2987. (Impact Factor: 4.857)
6. “Remarkable photocytotoxicity in hypoxic HeLa cells by a dipyridophenazine copper(II) Schiff base thiolate”, D. Lahiri, R. Majumdar, D. Mallick, T. K. Goswami, R. R. Dighe, A. R. Chakravarty, J. Inorg. Biochem. 2011,105, 1086-1094. (Impact Factor: 3.348)
7. “Reactivity of Bispropargyl Sulfones under Basic Conditions: Interplay Between Garratt–Braverman and Schmittel/Myers–Saito Cyclization Pathway”, R. Mukherjee, S. Mondal, A. Basak, D. Mallick, E. D. Jemmis, Chem. An Asian Journal, 2012, 7, 957-965. (Impact Factor: 4.083)
8. “(Dimethylamino)borylene and Related Complexes of Electron-Rich Metal Fragments: Generation of Nucleophile-Resistant Cations by Spontaneous Halide Ejection”, D. A. Addy, N. Phillips, G. A. Pierce, D. Vidovic, T. Krämer, D. Mallick, E. D. Jemmis, G. Reid, and S. Aldridge, Organometallics, 2012, 31, 1092-1102. (Impact Factor: 3.862)
9. “Structural Variations in Aromatic 2pi-electron Three Membered Rings of the Main Group Elements”, D. Mallick and E. D. Jemmis, J. Chem Sci. 2015, 127, 183-196. (Impact Factor: 1.298)
10. “Theory Revealing Unusual Non-Rebound Mechanisms Responsible for the Distinct Reactivities of O?MnIV?O and [HO–MnIV–OH]2+ in C–H Bond Activation”, D. Mallick and S. Shaik, ACS Catal. 2016, 6, 2877-2888. (Impact Factor: 10.614)
11. “Computation Sheds Insight into Iron Porphyrin Carbenes’ Electronic Structure, Formation, and N-H Insertion Reactivity”, D. A. Sharon, D. Mallick, B. Wang and S. Shaik, J. Am. Chem. Soc. 2016, 138, 9597-9610. (Impact Factor: 13.858)
12. “Kinetic Isotope Effect Probes the Reactive-Spin State, as Well as the Geometric Feature and Constitution of the Transition State During H-Abstraction by Heme Compound II Complexes”,
D. Mallick and S. Shaik, J. Am. Chem. Soc. 2017, 139, 11451-11459. (Impact Factor: 13.858)
13. “Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H?Atom Tunneling”, J. E. M. N. Klein, D. Mandal, W. M. Ching, D. Mallick, L. Que, and S. Shaik, J. Am. Chem. Soc. 2017, 139, 18705. (Impact Factor: 13.858)
14. “Kinetic Isotope Effect Determination Probes the Spin of the Transition State, Its Stereochemistry, and Its Ligand Sphere in Hydrogen Abstraction Reactions of Oxoiron(IV) Complexes”, D. Mandal, D. Mallick and S. Shaik, Acc. Chem. Res. 2018, 51, 107. (Impact Factor: 20.268)
1. D. Mallick and E. D. Jemmis, “Main Group Metal Clusters”, in Comprehensive Inorganic Chemistry II, Eds-J. Reedijk, K. Poppelmeier,Vol. 9, Theory and Methods, Ed., Santiago Alvarez, Page no. 833, Elsevier, 2013.
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