Dr M. Jaccob, Ph.D. Assistant Professor DST INSPIRE Faculty, Young Scientist

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1 CURRICULUM-VITAE Dr M. Jaccob, Ph.D. Assistant Professor DST INSPIRE Faculty, Young Scientist Department : Chemistry (Grant-in-Aided Staff) ID No : CHE 054 Subject of Interest : Bioinorganic Chemistry and Physical Chemistry Field of Specialization : Theoretical and Computational Chemistry Research ID : orcid.org/ Research Gate : Education August, 2011 Ph.D., Chemistry (Highly commended), Bharathidasan University, Tiruchirappalli, India. April, 2005 M.Sc., Chemistry (81.3%), Bharathidasan Universi ty, Tiruchirappalli, India. April, 2003 B.Sc., Chemistry (83.5%), Bharathidasan University, Tiruchirappalli, India. Professional Training and Research Experience: I have specialized in the research area of Theoretical and Computational Chemistry for the past 12 years and teaching Physical and Inorganic Chemistry for UG and PG students. I have carried out interdisciplinary research projects focused on the reaction modeling of bioinorganic and organic reactions and ionic liquids based catalysts, In-Silico design of novel materials for opto-electronics and electronic structure of weak complexes. There are no gaps in my research and professional carrier. Jun, 2013 till date Aug, June 2014 Aug, 2012 Feb, 2013 Apr, 2011 Apr, 2012 Apr, 2010 Mar, 2011 Jul, 2009 Dec, 2009 Jul, 2008 Mar, 2010 Loyola College (Autonomous), Chennai, Tamil Nadu Assistant Professor, Department of Chemistry, Nungambakkam, Chennai, India. DST INSPIRE FACULTY Fellow Department of Chemistry, Loyola College(Autonomous) Nungambakkam, Chennai, India. National Institute of Technology - Trichy Temporary Faculty, Department of Chemistry, Tiruchirappalli, India. Indian Institute of Technology - Bombay Institute Post-Doctoral Fellow, Department of Chemistry, Powai, Mumbai, India. (Research Supervisor: Dr. G. Rajaraman) Bharathidasan University UGC-Senior Research Fellow (Doctoral Research), School of Chemistry, Tiruchirappalli, India. (Research Supervisor: Prof. Dr. P. Venuvanalingam) University of Heidelberg HGS MathComp Visiting Research Fellow (Doctoral Research), Heidelberg, Germany. (Research Advisor : Prof. Dr. Peter Comba) Bharathidasan University UGC-Project Fellow (Doctoral Research), School of Chemistry, Tiruchirappalli, India. 1

2 (Research Supervisor : Prof. Dr. P. Venuvanalingam) Publications Total number of Publications : 26 Major Revision: 03 Under Pipeline: 05 Number of Citations (H-index) : 166 (7) For more details: 1. B. Pandey, M. Jaccob and G. Rajaraman. (2017) Mechanistic insights into intramolecular orthoamination/hydroxylation by nonheme Fe IV =NTs/Fe IV =O species: the σ vs. the π channels. Chemical Communication 53 : (IF 6.56) 2. M. Panneerselvam, A. Kathiravan, R. Vijay Solomon and M. Jaccob*. (2017) The Role of π-linkers in tuning optoelectronic properties of Triphenylamine derivatives for solar cell applications - A DFT/TDDFT study. Physical Chemistry Chemical Physics 1134: (IF 4.493). 3. M. Ramesh, M. Deepan Kumar, M. Jaccob*, D. Kaleeswaran and G. Venkatachalam. (2017) Ru (III) mediated C H bond activation of N-(naphthyl) salicylaldimine and related Schiff base ligands: Synthesis, structure, DFT study and catalytic activity. Inorganic Chemistry Communications (DOI: /j.inoche ). (IF 1.76) 4. V. Srinivasan, M. A. Jhonsi, N. Dhenadhayalan, L. King Chuen, M. Jaccob* and A. Kathiravan. (2017) AIE Nanodots Obtained from a Pyrene Schiff Base and Their Applications. Chemistry Select 2: (Launched in 2016; will receive its first partial impact factor in 2018). 5. V. Srinivasan, N. Pavithra, S. Anandan, M. Jaccob* and A. Kathiravan. (2017) Photophysics, TiO 2 sensitization and photovoltaic performance of Zn-ProtoporphyrinIX. Journal of Molecular Structure 1134: (IF 1.78) 6. M. Ramesh, M. Kalidass, M. Jaccob*, D. Kaleeswaran and G. Venkatachalam. (2017) Synthesis, structure, redox behavior, catalytic activity and DFT study of a new family of ruthenium (III) 1 - (arylazo) naphtholate complexes. Journal of Organometallic Chemistry 830: (IF 2.33) 7. A. Kathiravan, V. Srinivasan, T. Khamrang, M. Velusamy, M. Jaccob*, N. Pavithra, S. Anandan and K. Velappan. (2017) Pyrene based D π A architectures: synthesis, density functional theory, photophysics and electron transfer dynamics. Physical Chemistry Chemical Physics 19: (IF 4.493) 8. V. Srinivasan, M. Panneerselvam, N. Pavithra, S. Anandan, K. Sundaravel, M. Jaccob* and A. Kathiravan. (2017) A combined experimental and computational characterization of D π A dyes containing heterocyclic electron donors. Journal of Photochemistry and Photobiology A: Chemistry 332: (IF 2.47) 9. A. J. A. Baskar, A. S. Rajpurohit, M. Panneerselvam, D. R. Singh, V. Kannappan and M. Jaccob*. (2016) Application of ultrasound in assessing strength of molecular non-covalent interactions in ternary liquid mixtures. Journal of Molecular Liquids, 222: (IF 3.47) 10. R. Kumar, P. E. Akilandeswari, B. Gayathri, M. Panneerselvam, M. Jaccob* and M. G. Mohamed Kamil. (2016) Acoustical and quantum computational investigations on the stacking phenomenon of aqueous Norfloxacin antibiotic. Journal of Molecular Liquids 221: (IF 3.47) 11. A. Kathiravan, M Panneerselvam, K. Sundaravel, N. Pavithra, V. Srinivasan, S. Anandan and M. Jaccob*. (2016) Unraveling the role of anchoring groups on the ground and excited states of Pyrene by computational and spectroscopic methods. Physical Chemistry Chemical Physics 18(19): (IF 4.493) 2

3 12. A. J. A. Baskar, R. Kumar, R. Vijay Solomon, M. Sundararajan, V. Kannappan, D. Roop Singh and M. Jaccob*. (2015) Ultrasonic, spectrophotometric and theoretical studies of sigma and pi interactions of iodine with substituted benzene. RSC Advances 5: (IF 3.84) 13. V. Srinivasan, M. Panneerselvam, M. Jaccob, N. Pavithra, S. Anandan and A. Kathiravan. (2014) A diminutive modification in arylamine electron donors: synthesis, photophysics and solvatochromic analysis towards the understanding of dye sensitized solar cell performances. Physical Chemistry Chemical Physics 17(43): (IF 4.493) 14. A. Kathiravan, K. Sundaravel, M. Jaccob, G. Dhinagaran, A. Rameshkumar, D. Arul Ananth and T. Sivasudha. (2014) Pyrene Schiff base: Photophysics, Aggregation Induced Emission and Antimicrobial Properties. Journal of Physical Chemistry B 118(47): (IF 3.838) 15. M. Jaccob, G. Sabapathy, J. Vijaya Sundar, P. Kolandaivel, V. Subramanian and P. Venuvanalingam. (2014) Unraveling the Reaction Mechanism, Enantio and Diastereoselectivities of Selenium Ylide Promoted Epoxidation. Journal of Chemical Sciences 53A (08-09): (IF 0.787) 16. M. Jaccob, A. Ansari and G. Rajaraman. (2013) Theoretical Studies on Concerted versus Two Steps Hydrogen Atom Transfer Reaction by a non-heme Mn IV/III =O complexes: How Important is the Oxo Ligand Basicity in the C-H Activation Step? Dalton Transactions 42: (IF 4.197) 17. M. Jaccob and P. Venuvanalingam. (2013) Mechanism and Diastereoselectivity of Arsenic Ylide Mediated cyclopropanation A Theoretical Study. RSC Advances 3: (IF 3.84) 18. M. Jaccob and G. Rajaraman. (2012) A Computational Examination on the Structure, Spin State Energetics and Spectroscopic Parameters of High-valent Fe IV =NTs Species. Dalton Transactions 41: (IF 4.197) 19. M. Jaccob, G. Rajaraman and F. Totti. (2012) On the kinetics and thermodynamics of thiol adsorption on Au(111) surface. Theoretical Chemistry Accounts 131: (IF 2.162) 20. M. Jaccob, P. Comba, M. Maurer, P. Vadivelu, P. Venuvanalingam. (2011) A Combined Experimental and Computational Study on Sulfoxidation by High-Valent Iron Bispidine Complexes. Dalton Transactions 40: (IF 4.197) 21. M. Jaccob and P. Venuvanalingam. (2011) Computational Insights into the role of steric and electrostatic interactions in the Arsenic ylide mediated aziridination reactions: A Quantum Chemical Investigation. European Journal of Organic Chemistry 19: (IF 3.329) 22. M. Jaccob, I. Sheeba Jem, S. Giri, P. K. Chattaraj and P. Venuvanalingam. (2010) Application of Activation Hardness in Perturbed Pericyclic Reactions: A Case Study involving Electrocyclic Ring Opening Reactions of Heterocyclobutenes. Journal of Physical Organic Chemistry 23: (IF 1.963) 23. K. Ramasami, M. Ramalingam, P. Venuvanalingam and M. Jaccob. (2010) Singlet methylene insertion into polar O-H and N-H bonds of water and ammonia - Ab initio and DFT study. International Journal of Quantum Chemistry 110: (IF 1.357) 24. L. Akilandeswari, M. Jaccob and P. Venuvanalingam. (2009) Fluorine effect on Pericyclic and Pseudopericyclic Processes: Evidences from Ab Initio Theory. Journal of Chemical Science 121: (IF 1.177) 25. M. Ramalingam, M. Jaccob, J. Swaminathan, P. Venuvanalingam and N. Sundaraganesan. (2008) Harmonic analysis of vibrations of morpholine-4-ylmethylthiourea: A DFT, Mid-infrared and Raman Spectral Study. Spectrochimica Acta Part A 71: (IF 2.098) 3

4 26. V. Anbazhagan, A. Kalaiselvan, M. Jaccob, P. Venuvanalingam and R. Renganathan. (2008) Investigations on the fluorescenece quenching of 2,3-diazobicyclo[2.2.2]oct-2-ene by certain flavonoids. Journal of Photochemistry and Photobiology B: Biology 91: (IF 2.814) Manuscript under Major Revision and Pipeline: 1. K. Anandababu, R. Ramasubramanian, H. Wadepohl, P. Comba, R. Mayilmurugan and M. Jaccob. (2017) A structural and Functional Model for the Tris-Histidine Motif in Cysteine Dioxygenase. Chemical Communication (Under Major Revision). (IF 6.56) 2. S. Kannan*, M. Kumar, B. Sadhu, M. Sundararajan and M. Jaccob. (2017) Unusual Intramolecular CH...O Hydrogen Bonding Interaction between Sterically Bulky Amide and Uranyl oxygen. Dalton Transactions (Under Major Revision). (IF 4.197) 3. M. Sundararajan, V. Nadolinny, A. Muruganantham, S. Veberc, P. Jayapal and M. Jaccob. (2017) Can the Electronic Structure of Transition Metal Complex be Retained Upon Host Encapsulation Physical chemistry Chemical Physics (Under Major Revision). (IF 4.493). 4. M. Deepan Kumar and M. Jaccob*. (2017) Quantum Chemical Analysis of Electronic Structure and Bonding Aspects of Choline Based Ionic Liquids. Journal of Molecular Liquids (Under Minor Revision). (IF 3.47). 5. M. Panneerselvam, M. Deepan kumar, M. Jaccob* and R. Vijay Solomon*. (2017) Computational unraveling of the role of alkyl groups on the host-guest complexation of pillar[5]arenes with neutral dihalobutanes. Chemistry An European Journal (Manuscript submitted). (IF 3.329) 6. M. Ramesh, R. Jagadeesan, G. Sabapathi, M. Jaccob and P. Venuvanalingam*. (2017) Computational Evidences for the Involvement of High-Valent Palladium Centers as active intermediates in the Selective Ethane Elimination of [( R N4)Pd n CH 3 X] (n 2)+ (X=Me,Cl; n=3,4;r=me,ipr) complexes. Organometallics (Manuscript submitted). (IF 3.862) 7. M. Ramesh, M. Deepan Kumar, M. Jaccob, B. Therrien and G. Venkatachalam. (2017) Cyclometalated ruthenium(ii) carbonyl complexes containing 2-(biphenylazo)phenolate ligands: Synthesis, structure, DFT study and catalytic activity towards oxidation and transfer hydrogenation. Journal of Organometallic Chemistry (Manuscript submitted). (IF 2.33) 8. M. Panneerselvam, S. Rangan, M. Jaccob and M. Sundararajan*. (2017) Why is Zinc Catalytically Inactive in Nickel Containing Escherichia coli Glyoxalase. (Manuscript under preparation). Awards and Distinctions Aug, 2014 July, 2017 Aug, 2013 Aug, 2018 July 2011 July 2011 July, 2010 March, 2011 June 2009 June 2009 July, 2009 Dec, 2009 July, 2008 June, 2010 Apr, 2005 Apr, 2002, 2003,2004 DST Young Scientist Award (FAST-TRACK Scheme) DST Inspire Faculty Award DST Travel Grant To attend WATOC international conference in Spain. CSIR Travel Grant To attend WATOC international conference in Spain. UGC-MRP Senior Research Fellowship CSIR Travel Grant To attend ICQC international conference in Finland DST Travel Grant To attend ICQC international conference in Finland HGS MathComp Visiting Research Fellowship For doctoral research in University of Heidelberg, Germany UGC-MRP Project Fellow University Third Rank in M. Sc. Chemistry Proficiency prizes in B.Sc. and M. Sc. Chemistry 4

5 Successful Grant Applications Aug, 2014 Jul, 2017 DST Young Scientist Research Project (FAST-TRACK Scheme) Title : Computational Design of Better Catalyst for Hydrogen Generation and Storage from Formic Acid Decomposition. Sanctioned Grant: Rs. 25 Lakhs Jan, 2014 Dec, 2017 Loyola College-Times of India Major Research Project Title : Computational Design of Ionic Liquid based catalyst for industrially Relevant Chemical Reactions. Sanctioned Grant: Rs. 23 Lakhs Aug, 2013 Aug, 2018 DST Inspire Faculty Research Project Title : Modeling of Molecular Electrocatalyst for the H 2 Oxidation. Sanctioned Grant: Rs. 35 Lakhs Mentoring of graduate students Successfully supervised 8 Master students in Department of Chemistry, Loyola PhD Guidance: 2015-Till Now College (Autonomous), India Guiding Four scholars for promoting their excellence in Research. Invited Lectures and Conferences organized Total Number of Seminars and Workshops organized : 6 Number of invited lectures delivered : 5 Mar, 2017 Feb, 2017 Jan, 2017 Dec, 2016 Dec, 2016 Jun, 2016 Dec, 2015 Mar, 2015 Dec, 2013 Conducted a Computational Chemistry Workshop at Department of Chemistry, Ethiraj College for Women, Chennai, Tamil Nadu, India. Organized an International seminar on "Models and Methods in Bioinorganic Chemistry (MMBIC)" at Loyola College (Autonomous), Chennai, Tamil Nadu, India. Delivered an invited talk at 5th Symposium on "Advanced Biological Inorganic Chemistry- (SABIC 2017)"at Kolkata, India. Conducted a Computational Chemistry workshop at Department of Chemistry, Holy Cross College, Trichy, Tamil Nadu, India. Conducted a Computational Chemistry Workshop at Department of Chemistry, Bishop Heber College, Trichy, Tamil Nadu, India. Delivered an invited talk at Second International Conference on "Material Science and Technology (ICMST)" at Department of Physics, St. Thomas College, Kerala. Delivered a talk in "New Frontiers in Chemistry-From Fundamentals to Applications (NFCFA2015)" at Department of Chemistry, BITS Pilani, KK Birla Goa Campus. Delivered a invited talk on "Choice Of Different Mechanism And Electronic Origin Of Hydrogen Atom Transfer Reaction By A Non-Heme Mn IV/III =O Complexes" in a national conference on "Advanced Materials for Energy and Environmental Applications (AMEEA -2015)" at Department of Physics, Bharathiar University, Coimbatore. Delivered a talk on Effect of Fertilizers on the Human life in Rural Camp, organized by Department of Outreach, Loyola College, Chennai at Neerpair, Kanchipuram district. Conferences and Presentations Total Number of Conferences and Workshops attended : 17 Number of research papers/posters/orals presented : 7 Jul, 2017 Presented a poster on "Computational design of Ionic Liquid based catalyst for Pechmann Condensation" in 21 st CRSI "National Symposium in Chemistry " & at 5

6 IICT-Hyderabad. Feb, 2017 Participated in "DST-SERB FAST TRACK Group Monitoring Workshop (GMW)" held at Bharathidasan University, Trichy, Tamil Nadu, India. Nov, 2016 Participated and served as one of the Executive Member of National Workshop on "Innovations in Water Resource Management in Educational Institutions" held at Loyola College, Chennai, Tamil Nadu, India. May 2016 Participated in a Conference on "Modern Trends in Molecular Magnets-MTMM" and a Workshop on "Electronic Structure of Coordination Complexes (WESCC)" at IIT-Bombay, Mumbai, Maharashtra, India. Dec, 2015 Presented a poster on "Tuning 17β-HSD1 Inhibitors using Halogens: Insights from DFT, Molecular Docking and QSAR studies" in a National Conference on "New Frontiers in Chemistry - From Fundamentals to Applications (NFCFA -2015)" at Department of Chemistry, BITS Pilani, K K Birla Goa Campus. Mar, 2015 Presented a poster on "Computational Study of Photo-physical and AIE properties of Pyrene-based Schiff bases" in a National Conference on "Advanced Materials for Energy and Environmental Applications (AMEEA -2015)" at Department of Physics, Bharathiar University, Coimbatore. Dec,2014 Presented a poster on "DFT and TD-DFT Investigation of the Structure and Orientation of Iodine on different aromatic compounds" in "Theoretical Chemistry Symposium 2014 (TCS 2014)" at NCL, Pune. Dec, 2014 Presented a poster on "DFT and TD-DFT Investigation of the Structure and Orientation of Iodine on different aromatic compounds" in "Theoretical Chemistry Symposium 2014 (TCS 2014)" at NCL, Pune. Nov, 2014 Presented a poster on "QSAR and Docking studies on 17β- Hydroxysteroid Dehydrogenase Type 1 Inhibitors for the Treatment of Estrogen-Dependent Diseases" in an INDO-US Conference on "M 2 ID 2 " at NIPER, Mohali. Feb, 2014 Presented a poster on "Computational Modeling of Spin state Dependent Reactivity of Bio-Inspired Model Complexes of Mononuclear Non-Heme Enzymes" in 16th CRSI "National Symposium in Chemistry (NSC-16)" & "8th CRSI-RSC Joint Symposium in Chemistry" at IIT Bombay, Mumbai. Sep, 2013 Presented a poster on "Computational Modeling of Spin state Dependent Reactivity of Bio-Inspired Model Complexes of Mononuclear Non-Heme Enzymes" in a Conference on "Computational Drug design" at Indian Institute of Science, Bangalore. Jun, 2013 Presented a poster on "Mechanistic Study of Oxygen Activation by a Peroxo-Mn(III) Complex: A DFT Exploration" in a Symposium on "Theoretical and Computational Chemistry - Frontiers and Challenges (STCC -FC)" held in School of Chemistry, Bharathidasan University, Tiruchirappalli, Tamil Nadu. Jun, 2013 Presented a poster on "Mechanistic Consideration of the Generation of Manganese (III/IV)-Oxo Complexes by Dioxygen Activation" in a Symposium on "Theoretical and Computational Chemistry - Frontiers and Challenges(STCC-FC)" held in School of Chemistry, Bharathidasan University, Tiruchirappalli, Tamil Nadu. Sep, 2011 Presented a poster on "Structure, Energetics and Bonding aspects of Iron-Nitrene Complexes" in 3rd Indo-German Conference on "Frontier s in Chemistry" at Indian Institute of Technology Bombay, Mumbai. Jul, 2011 Presented a poster on "Structure, Energetics and Bonding aspects of Iron-Nitrene Complexes" in "World Association of Theoretical and Computational Chemistry (WATOC 2011)" at University of Santiago, Santiago De Compostela, Spain. Nov, 2009 Made an Oral presentation on "Modeling reaction mechanism of some chemical reactions using DFT methods" at Phillips Universitat, Marburg, Germany. Oct, 2009 Presented a poster on "Mechanism of Fe IV =O Catalyzed Sulfoxidation: A Theoretical 6

7 Study" in an Indo-German Conference on "Modeling Chemical and Biological (Re)Activity (MCBR-II)" at Wildbad kiruth, Munich, Germany. Sep, 2009 Made an Oral presentation on "Mechanism, Enantio and Diastereoselectivity in the Ylide Mediated Cyclization Reactions" at University of Liege, Belgium. Jan, 2009 Presented a poster on "Unravelling the Mechanism and Diastereoselectivity of Chiral Selenium Ylide mediated Asymmetric Epoxidation" in "Theoretical Chemistry Symposium 2009 (TCS09)" Indian Institute of Science, Bangalore. Sep, 2007 Presented a poster on in an Indo-German Conference on "Modeling Chemical and Biological (Re)Activity (MCBR -I)" at Indian Institute of Chemical Technology, Hyderabad. Dec, 2006 Participated in Theoretical Chemistry Symposium 2006 held at School of Chemistry, Bharathidasan University, Tiruchirappalli. Jul, 2006 Participated in Training Program in Computational Chemistry held in IIITM-K, Technopark, Kerala. Mar, 2006 Made an Oral presentation on "FTIR, FT-Raman DFT and ab initio vibrational analysis of morpholine-4-ylmethylthiourea" in a National Seminar on "Emerging Trends in Chemoinformatics NSETC-06" at St. Bergmann s College, Kerala. Nov, 2005 Participated in Recent Developments in Physics held at School of Physics, Bharathidasan University, Tiruchirappalli, Tamilnadu. Oct, 2005 Participated in a National Seminar on "Spectroscopy: Theory and Applications held at Department of Chemistry, St. Joseph s College, Kerala. Personal Information Name Date and place of birth Marital status Nationality Mailing Address : Madhavan Jaccob : 6 th April, 1983, Papanasam, Thanjavur District (India) : Married : Indian : Dr. M. Jaccob Assistant Professor Department of Chemistry Loyola College (Autonomous) Nungambakkam, Chennai

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