Assistant Professor (DST INSPIRE)
Computational Chemistry & Molecular Modeling, Theoretical Chemical Kinetics & Spectroscopy, Environmental Chemistry, Bioinspired Catalyst Design for C-H Activation
Contact No.: +91-7054948925
Education and Training
||B.Sc. Chemistry (Hons.); The University of Burdwan, Kolkata.
||M.SC. Chemistry (Physical Chemistry Special); The University of Burdwan.
||Ph.D.; Indian Association for the Cultivation of Science, Kolkata.
||Post-doctoral Research Associate; The Hebrew University of Jerusalem, Israel.
- Assistant Professor (DST Inspire) (January 2018 – Present)
School of Chemistry and Biochemistry, Thapar University, Patiala
- DST INSPIRE Faculty (May 2017 – December 2017)
CSIR-Indian Institute of Toxicological Research, Lucknow, India
- Post-Doctoral Research Associate (June 2013 - April 2013)
Institute of Chemistry, The Hebrew University of Jerusalem, Israel
Advisor: Prof. Sason Shaik
Area of research: Theoretical study of Biomimetic C-H activation and impact of quantum mechanical tunneling.
- Doctoral (Ph.D.) work (September 2009 - May 2013)
Department of Spectroscopy, Indian Association for the Cultivation of Science (IACS), Kolkata.
Advisor: Prof. Abhijit K. Das
Title of thesis: THEORETICAL STUDY OF ENERGETICS AND KINETICS FOR THE REACTIONS OF ENVIRONMENTAL AND TOXICOLOGICAL INTEREST
Area of research: Theoretical & Computational Environmental Chemistry.
- Ph. D-Course Work (Computational Biology and Bioinformatics & Chemical Kinetics), CSIR- Indian Institute of Toxicological Research, Lucknow, India
- B.E./B.Tech., Thapar University:
- UCB 008: Applied Chemistry (January 2018- Present); Tutorials & Practicals
List of Publications (SCI Journals):
- Debasish Mandal, D. Mallick and S. Shaik, Probing the Spin of the Transition State, Its Stereochemistry and Ligand Sphere in Hydrogen Abstraction Reactions of Iron-Oxo Complexes, Accounts of Chemical Research, 2018, 51, 107-117. IF: 20.268
- J. E. M. N. Klein, Debasish Mandal, W-M Ching, D. Mallick, L. Que, Jr. and S. Shaik, The Privileged Role of Thiolate as Axial Ligand in HAT Reactions by Oxoiron (IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H-atom Tunneling, Journal of the American Chemical Society,2017, 139, 18705-18713.IF: 13.858
- N. Y. Lee, Debasish Mandal, S. H. Bae, M. S. Seo, Y. M. Lee, S. Shaik, K-B. Cho and W. Nam, Structure and spin state of nonheme FeIVO Complexes depending on temperature: Predictive insights from DFT calculations and experiments, Chemical Science, 2017, 8, 5460-5467. IF: 8.668
- S. Shaik, Debasish Mandal, R. Ramanan, Oriented electric fields as future smart reagents in chemistry, Nature Chemistry Perspective, 2016, 8, 1091-1098. IF: 25.870
- R. Ramanan, K. D. Dubey, B. Wang, Debasish Mandal and S. Shaik, Emergence of Function in P450-Proteins: A Combined QM/MM and MD Study of the Reactive Species in the H2O2-Dependent Cytochrome P450SPα and Its Regio- and Enantioselective Hydroxylation of Fatty Acids, Journal of the American Chemical Society,2016, 138, 6786–6797. IF: 13.858
- Debasish Mandal and Sason Shaik, Interplay of Tunneling, Two-state Reactivity and Bell Evans Polanyi Effects In C-H Activation by Nonheme Fe(IV)O Oxidants, Journal of the American Chemical Society, 2016, 138, 2094–2097. IF: 13.858
- Debasish Mandal, R. Ramanan, D. Usharani, D. Janardanan, B. Wang, and S. Shaik, How does tunneling contribute to counter-intuitive C-H abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes? Journal of the American Chemical Society2015, 137, 722-733. IF: 13.858
- S. N. Dhuri, K-B. Cho, Y-M. Lee, S. Y. Shin, J. H. Kim, Debasish Mandal, S. Shaik and W. Nam, Interplay of Experiment and Theory in Elucidating Mechanisms of Oxidation Reactions by a Nonheme RuIVO Complex, Journal of the American Chemical Society,2015, 137, 8623−8632. IF: 13.858
- Y. H. Kwon, B. K. Mai, Y-M. Lee, S. N. Dhuri, Debasish Mandal, K-B. Cho, Y. Kim, S. Shaik, and W Nam, Determination of Spin Inversion Probability, H-Tunneling Correction, and Regioselectivity in the Two-State Reactivity of Nonheme Iron(IV)-Oxo Complexes, The Journal of Physical Chemistry Letters, 2015, 6, 1472−1476. IF: 9.353
- J. England, J. Prakash, M. A. Cranswick, Debasish Mandal, Y. Guo, E. Münck, S. Shaik and L. Que, Jr., Oxoiron(IV) Complex of the Ethylene-Bridged Dialkylcyclam Ligand Me2EBC, Inorganic Chemistry, 2015, 54, 7828−7839. IF: 4.857
- J. Bigelow, J. England, J. Klein, E. Farquhar, J. Frisch, M. Martinho, Debasish Mandal, E. Münck, S. Shaik and L. Que Jr, Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity, Inorganic Chemistry, 2017, 56, 3287−3301. IF: 4.857
- Debasish Mandal, B. Mondal and A. K. Das, Isomerization and Decomposition of a Model Nerve-Agent: A Computational Analysis of Reaction Energetics and Kinetics of Dimethyl Ethylphosphonate, The Journal of Physical Chemistry A, 2010, 114, 10717–10725, IF: 2.847
- Debasish Mandal, B. Mondal and A. K. Das, The association reaction between C2H and 1-butyne: a computational chemical kinetics study, Physical Chemistry Chemical Physics,2011, 13, 4583–4595. IF: 4.123
- Debasish Mandal, B. Mondal and A. K. Das, Nucleophilic Degradation of Fenitrothion Insecticide and Performance of Nucleophiles: A Computational Study, The Journal of Physical Chemistry A, 2012, 116, 2536−2546. IF: 2.847
- Debasish Mandal, K. Sen and A. K. Das, Aminolysis of a Model Nerve Agent: A Computational Reaction Mechanism Study of O, S-Dimethyl Methylphosphonothiolate, The Journal of Physical Chemistry A, 2012, 116, 8382-8396. IF: 2.847
- Debasish Mandal, C. Sahu, S. Bagchi, and A. K. Das, Kinetics and Mechanism of the Tropospheric Oxidation of Vinyl Acetate Initiated by OH radical: A Theoretical Study, The Journal of Physical Chemistry A, 2013, 117, 3739-3750. IF: 2.847
- Debasish Mandal, S. Bagchi and A. K. Das, Mechanism and Kinetics for the Reaction of O(3P) with DMSO: A Theoretical Study, Chemical Physics Letter,2012, 551, 31-37. IF: 1.815
- B. Mondal, Debasish Mandal, D. Ghosh and A.K. Das, Computational study on the Growth of Gallium Nitride and a possible source of Oxygen impurity, The Journal of Physical Chemistry A, 2010, 114, 5016-5025. IF: 2.847
- B. Mondal, Debasish Mandaland A. K. Das, Pyrolysis of tert-butylthiosulfinic acid S-tert-butyl ester, t-Bus(O)st-Bu: A computational perspective of the Decomposition Pathways, The Journal of Physical Chemistry A, 2011, 115, 3068–3078. IF: 2.847
- S. Pakhira, Debasish Mandal, B. Mondal and A. K. Das, Theoretical study of spectroscopy, interaction, and dissociation of linear and T-shaped isomers of RgClF (Rg=He, Ne, and Ar) van der Waals complexes, Structural Chemistry,2012 23, 681-692. IF: 1.582
- S. Bagchi, Debasish Mandal, D. Ghosh and A. K. Das, Density Functional Theory Study of Interaction, Bonding and Affinity of Group IIb Transition Metal Cations with Nucleic Acid Bases, Chemical Physics, 2012 400, 108-117. IF: 1.767
- S. Bagchi, Debasish Mandal, D. Ghosh and A. K. Das, Interaction between Group II b Divalent Transition Metal Cations and 3-Mercaptopropionic Acid: A Computational and Topological Perspective, The Journal of Physical Chemistry A, 2013, 117, 1601-1613. IF: 2.847
- S. S. Ali, A. Gangopadhyay, K. Maiti, S. Mondal, A. K. Pramanik, U. N. Guria, Md. Raihan Uddin, S. Mandal, Debasish Mandal and A. K. Mahapatra, Chromogenic and ratiomatric fluorogenic probe for rapid detection of a nerve agent simulant DCP based on a hydroxynapthalene-hemicyanine dye, Organic and Biomolecular Chemistry, 2017, 15, 5959-5967. IF: 3.564
- A. K. Mahapatra, S. K. Manna, Debasish Mandal, C. D. Mukhopadhyay, Highly Sensitive and Selective Rhodamine-Based “Oﬀ−On” Reversible Chemosensor for Tin (Sn4+) and Imaging in Living Cells, Inorganic Chemistry,2013, 52, 10825−10834. IF: 4.857
- A. K. Mahapatra, J. Roy, P. Sahoo, S. K. Mukhopadhyay, A. R. Mukhopadhyay, Debasish Mandal, Fluorescence sensing of caffeine in aqueous solution with carbazole-based probe and imaging application in live cells, Bioorganic & Medicinal Chemistry Letters, 2012, 22, 5379–5383. IF: 2.454
- A. K. Mahapatra, R. Maji, K. Maiti, S. S. Adhikari, C. D. Mukhopadhyaya and Debasish Mandal, Ratiometric sensing of ﬂuoride and acetate anions based on a BODIPY-azaindole platform and its application to living cell imaging, Analyst, 2014, 139, 309-317. IF: 3.885
- A. K. Mahapatra, J. Roy, P. Sahoo, S. K. Mukhopadhyay, A. Banik, Debasish Mandal, Carbazole phenylthiosemicarbazone-based ensemble of Hg2+ as selective ﬂuorescence turn-on sensor toward cysteine in water, Tetrahedron Letters, 2013, 54, 2946–2951. IF: 2.193
- A. K. Mahapatra, S. K. Manna, C. D. Mukhopadhyay, Debasish Mandal, Pyrophosphate-selective fluorescent chemosensor based on ratiometric tripodal-Zn(II) complex: Application in logic gates and living cells, Sensors and Actuators B: Chemical, 2014, 200, 123–131. IF: 5.401
- A. K. Mahapatra, S. Mondal, K. Maiti, S. K. Manna, R. Maji, Debasish Mandal, S. Mandal, S. Goswami, C. K. Quahd and H-K. Funde, A pyrene thiazole conjugate as a ratiometric chemosensor with high selectivity and sensitivity for tin (Sn4+) and its application in imaging live cells, RSC Advances, 2014, 4, 56605-56614. IF: 3.108
- A. K. Mahapatra, S. K. Manna, B. Pramanik, K. Maiti, S. Mondal, S. S. Alia and Debasish Mandal, Colorimetric and ratiometric fluorescent chemodosimeter for selective sensing of fluoride and cyanide ions: tuning selectivity in proton transfer and C–Si bond cleavage, RSC Advances, 2015, 5, 10716-10722. IF: 3.108
- A K Mahapatra, S K Manna, K Maiti, S Mondal, R Maji, Debasish Mandal, S Mandal, Md. R Uddin, S Goswami, C. K. Quahd and H-K Fund, An azodye–rhodamine-based fluorescent and colorimetric probe specific for the detection of Pd2+ in aqueous ethanolic solution: synthesis, XRD characterization, computational studies and imaging in live cells, Analyst, 2015, 140, 1229-1236. IF: 3.885
- A. K. Mahapatra, P. Karmakar, J. Roy, S. Manna, K. Maiti, P. Sahoo, and Debasish Mandal, Colorimetric and Ratiometric Fluorescent Chemosensor for Fluoride Ions Based on Phenanthroimidazole (PI): Spectroscopic, NMR and Density Functional Studies, RSC Advances, 2015, 5, 37935-37942. IF: 3.108
- A. K. Mahapatra, K. Maiti, S. K. Manna, R. Maji, S. Mondal, C. D. Mukhopadhyay, P. Sahoo and Debasish Mandal, Cyclization-induced emission enhancement (CIEE)˗based ratiometric fluorogenic and chromogenic probe for the facile detection of a nerve agent simulant DCP, Chemical Communications, 2015, 51, 9729-9732. IF: 6.319
- A. K. Mahapatra, R. Maji, K. Maiti, S. K. Manna, S. Mondal, S. M. Ali, S. Manna, P. Sahoo, S. Mandal, Md. R. Uddin, Debasish Mandal, A BODIPY/pyrene-based chemodosimetric fluorescent chemosensor for selective sensing of hydrazine in the gas and aqueous solution state and its imaging in living cells, RSC Advances, 2015, 5, 58228–58236. IF: 3.108
- A. K. Mahapatra, S. Mondal, S. K. Manna, K. Maiti, R. Maji, S. S. Ali, Debasish Mandal, S. Mandal and Md R. Uddin, Reaction-based sensing of fluoride ions using desilylation method for triggering excited-state intramolecular proton transfer, Supramolecular Chemistry, 2015, 28, 693-706, IF: 1.264
- B. Naskar, R. Modak, Y. Sikdar, D. K. Maiti, A. Banik, T. K. Dangar, S. Mukhopadhyay, Debasish Mandal and S. Goswami, A simple Schiff base molecular logic gate for detection of Zn2+ in water and its bio-imaging application in plant system, Journal of Photochemistry and Photobiology A: Chemistry, 2016, 321, 99-109. IF: 2.625
- A. K. Mahapatra, S. Manna, P. Karmakar, K. Maiti, R. Maji, Debasish Mandal, U. Raihan, S. Mandal, Installation of efficient quenching groups of a fluorescent probe for the specific detection of cysteine and homocysteine over glutathione in solution and imaging of living cells, Supramolecular Chemistry, 2016, 29, 59-68, IF: 1.264
- A. K. Mahapatra, P. Karmakar, S. Manna, K. Maiti, Debasish Mandal, Benzthiazole-derived chromogenic, fluorogenic and ratiometric probes for detection of hydrazine in environmental samples and living cells, Journal of Photochemistry and Photobiology A: Chemistry, 2017, 334, 1-12. IF: 2.625
- S. Manna, P. Karmakar, K. Maiti, S. S. Ali, Debasish Mandal and A. K. Mahapatra, A Reactive Primary Fluorescence Switch-on Sensor for Hg2+ and the generated Fluorophore as Secondary Recognition Receptor toward Cu2+ in Aqueous Acetonitrile Solution, Journal of Photochemistry and Photobiology A: Chemistry, 2017, 343, 7-16. IF: 2.625
- K. Maiti, A. K. Mahapatra, A. Gangopadhyay, R. Maji, S. Mondal, S. S. Ali, S. Das, R. Sarkar, P. Dutta, Debasish Mandal, Simple Bisthiocarbonohydrazone as Sensitive, Selective, Colorimetric, and Ratiometric Fluorescent Chemosensor for Picric Acids, ACS Omega, 2017, 2, 1583-1593. IF:
- H. S. Sarkar, S. Das, Debasish Mandal, Md. R. Uddin, S. Mandal and P. Sahoo, “Turn-on” fluorescence sensing of cytosine: development of a chemosensor for quantification of cytosine in human cancer cells, RSC Advances, 2017, 7, 54008-54012. IF: 3.108,
- S. Mondal, S. S. Ali, S. Manna, K. Maiti, Md. R. Uddin, S. Mandal, Debasish Mandal and A. K. Mahapatra, Benzopyrylium-phenothiazine-conjugate of flavylium derivative as fluorescent chemosensor for cyanide in aqueous media and its bioimaging, New Journal of Chemistry, 2017, 41, 12581—12588, IF: 3.269
- P. Karmakar, S. Manna, S. S. Ali, U N Guria, R. Sarkar, P. Datta, Debasish Mandal, A. K. Mahapatra, Reaction-based ratiometric fluorescent probe for selective recognition of sulfide anions with a large stokes shift through switching on ESIPT, New Journal of Chemistry, 2018, 42, 76-84, IF: 3.269
- A. I. Jaman, R. Bhattacharya, Debasish Mandal, A. K. Das, Millimeter wave Spectral Studies of Propynal (HCCCHO) Produced by DC Glow Discharge and ab Initio DFT Calculation, Journal of Atomic, Molecular, and Optical Physics,Volume 2011, Article ID 439019, IF: 0.52
List of Publications (Non-SCI Journals):
- Kinetic Isotope Effect is a Sensitive Probe of Spin State Reactivity in C-H activation of non-heme Fe(IV)O oxidants with Hydrocarbon, Debasish Mandal, Isotopes 2015 – Isotope effects across disciplines held at June 21-26, 2015 Jerusalem, Israel
- Interplay of Fundamental Thermodynamic Principle and Quantum Mechanical Tunneling in the Reactivity of CH activation Reactions catalyzed by Fe(IV)O oxidants. Debasish Mandal, Presented at the IACS, Kolkata, India on May 5th 2016.
- Participated at the workshop titled "Understanding Molecular Simulations: Theory and Applications", organized by the International Center for Theoretical Studies (ICTS), TIFR, held at IIT Kanpur from November 3-13, 2010.
- Participated at the workshop titled "Introduction to Gaussians: Theory and Practice", organized by the CSIR-CLRI, and the IIT, Madras, held at Chennai from January 2-6, 2012.
- Participated at the workshop titled “AMBER Molecular Dynamics Workshop", held at Pre-university Education Center, Technion, Haifa, Israel on April 26-30, 2015.
- Participated at the “MOLCAS User workshop” held at The Hebrew University of Jerusalem, Israel on 6th February, 2017.
- Participated as “Associate Faculty” at the CSIR Integrated Skill Initiative Program on “Computational Predictive Biology and Bioinformatics” held at CSIR-Indian Institute of Toxicological Research from 24th July 2017 to 11 August 2017.
Poster Presentation and Participation
- Participated at the workshop titled “Recent trends in atomic and molecular physics research” held at Department of Physics, school of mathematical science at Ramakrishna Mission Vivekananda University on February 13, 2010.
- Participated at the One Day Seminar on “Recent Trends in the Research on Atomic, Molecular & Optical Physics” Org. by Indian Physical Society in Association with IACS Kolkata on March, 17 2010.
- Presented poster at the DAE-BRNS symposium on atomic, molecular and optical physics (SAMOP - 2011) titled “The association reaction between C2H and 1-butyne: A computational chemical kinetics study” held at Department of Physics, Karnataka University, Dharwad, during February 22-25, 2011.
- Presented poster at the International Symposium on Chemistry & Complexity entitled “Nucleophilic Degradation of Fenitrothion Insecticide and Performance of Nucleophiles: A Computational Study”, organized by IACS Kolkata during December 6-8, 2012.
- Presented poster at Rajarshi Udai Pratap Singh Memorial 2nd International Workshop on Spectroscopic Signatures of Molecular Complexes/Ions in our Atmosphere and Beyond entitled “Theoretical Studies on the Kinetics and Mechanism of Tropospheric Oxidation of Vinyl Acetate in the presence of O2 and NO” organized by Udai Pratap Autonomous College Varanasi in collaboration with Department of Applied Physics, Institute of Technology BHU during February 7-10, 2012.
- Poster presented on the topic of “Spectroscopy and Dissociation of Dications HX2+ (X = Cl, Br, I)” at the workshop titled “Highly Charged Ions and Atomic Collisions, 2012” held at TIFR Mumbai during March 28-31, 2012.
- Poster presented on the topic of “Mechanism and Kinetics for the Reaction of O(3P) with DMSO: A Theoretical Study” at the National Conference on Sustainable Development through Innovative Research in Science and Technology Organized by Jadavpur University & DST PURSE Programme at Jadavpur University, Kolkata, India, During September 28 – 29 2012.
- Presented poster on the topic of “Aminolysis of the Model Nerve Agent, O, S - Dimethyl Methylphosphonothiolate: A Computational Reaction Mechanism Study” at the 3rd Indo-German conference on Modeling Chemical and Biological (Re)activity, During 26th Feb. - 1st March, 2013 Jointly Organized by NIPER & IISER Mohali (Punjab), India.
- Presented poster entitled “Axial Ligand Effects on the oxo-transfer to PPh3 and H abstraction from CHD of [TMC(L)FeIVO]2+ in presence of counter ions.” at the Lise Meitner Symposium held at Wiseman Institute of Science, Israel on October 24, 2013.
- Presented poster entitled “Tunneling-Controlled Reactivity in C-H Activation Reactions of Hydrocarbons with Non-Heme Fe(IV)O Oxidants.” at the Lise Meitner Symposium held at Tel-Aviv University, Israel on May 3, 2014.
- Participated at The Inter-Academy Symposium of the Israel Academy of Science and Humanities and the German National Academy of Science, entitled ‘Chemistry – The Central Science’ held on November 9-10, 2015.
- Presented poster entitled “Interplay of Fundamental Thermodynamic Principle and Quantum Mechanical Tunneling in C-H Activation Reactions” at the Golden Symposium of the Lise Meitner-Minerva Center of the Computational Quantum Chemistry held in the Hebrew University of Jerusalem, Israel on February 12, 2017.
- Participated at the 3rd International Toxicology Conclave held at CSIR-Indian Institute of Toxicological Research, Lucknow on November 5-6, 2017.
- Presented poster entitled “Tunneling: A Remarkable Factor of Reactivity in C-H Activation Reactions Catalyzed by Fe(IV)O Oxidants” at the Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC8), taking place at IIT Bombay, Mumbai, India from 15th to 17th of December, 2017
- DST INSPIRE Faculty Award 2016
- The Hebrew University Fellowship for post-doctoral research from June 2013 to April 2017.
- Junior Research Fellowship (2009), from Council of Scientific and Industrial Research (CSIR), Govt. of India, for Pursuing Doctoral Study
- Senior Research Fellowship (2011), from Council of Scientific and Industrial Research (CSIR), Govt. of India, for Pursuing Doctoral Study
- Qualified State Eligibility Test (SET) – 2008 from The West Bengal College Service Commission (WBCSC)
- Qualified Graduate Aptitude Test in Engineering (GATE), 2009, All India Rank 284
- Merit Cum Means Scholarship-2007 from Government of West Bengal for pursuing master degree.
Sponsored Research Projects:
- “QM/MM and QM Investigations of Enzyme/Synthetic Compound Catalyzed C-H Activation, Drug Metabolism and Impact of Quantum Mechanical Tunneling”; DST INSPIRE Faculty Project Scheme, Rs. 83 Lakhs, 2017-2022.
Other Professional Activities:
- Served as a reviewer for international journals namely, Journal of Physical Chemistry, ChemPhysChem