Assistant Research Fellow, IISER Kolkata, WB, India
Work done
Molecular Modeling and Reaction Mechanism Study
Work details
Using density functional theory physical and thermodynamical
properties of new material is studied. Same is used to find out
reaction mechanism of any reaction through calculation of Activation energy and
change of Gibb`s free energy.
AUGUST 2014 TO
Post Doctorate Research Fellow, IISER Kolkata, WB, India
AUGUST 2016
Modeling of Photo acoustic Contrast Agent;
Study of Reaction Mechanism using DFT;
Theoretical Development of 1#1, LogP and Relative Toxicity
Using density functional theory, photo acoustic contrast
activity of organometallic clusters are studied and new
molecules are modeled with better contrast activity.
Reaction mechanisms are studied for 2#2 reforming on
Ni nanocluster, selective hydrogenation of HMF to DMF in water,
low-temperature oxidative dehydrogenation of propane on BxCN,
heterogeneous hydroamination over support-stabilized gold nanoparticles,
formation of thermo- responsive luminescent alternating copolymer.
Theoretical methods are developed for insilico calculation of
1#1, LogP and relative toxicity of any compound from its
chemical structure and properties.
APRIL 2011 TO
Extended Senior Research Fellow, IISER Kolkata, WB, India
MAY 2013
Theoretical Investigation on Conducting Molecular Solid;
Basis Free Partitioned Classical Density Functional Theory;
Basic Quantum Classical Debate; Space Energy Theory
In my opinion, a clean and peaceful society can't be formed without proper development and
implementation of science. Thus, teaching and research are very closely related. My focus as a
professor is always precise and progressive. I fell, if a science student gets a chance to interact with top
level researchers he would be motivated and his ideas on different topics would be clear and interesting
to him. I love teaching from my heart. As a teacher I am very much open minded. I always try to
explain any topic from different angle of views such that any student can understand and
visualize the fact. I am very much patient at teaching. At research, I am dedicated and try to do some
novel work which would enrich the mankind. My recent articles regarding Directional
Research exhibit my view about teaching and research.
At present I am an active member of Paschim Banga Viggan Mancha (PBVM), an organization
which is devoted to spread scientific knowledge to our society and fight against superstitions in our
society. I edited (2012-2013), publish and distribute a science magazine named "Jiggasa" to increase
science literacy in our society. I want to devote myself completely for the sake of the prosperity of
mankind. Thus, I am in a search for such an opportunity. I love to take challenges which helps me to do
research in different fields starting from Cosmology to Chemistry to Biology and Drug Designing.
RESEARCH INTERESTS
I like to work in different fields like computational drug designing and medicinal
chemistry, theoretical and computational chemistry, general and astrophysics, social science and
humanities. I have recent publications in all these fields. I want to continue research in all above
mentioned fields as they have immense importance for development of our society.
Computational drug designing and medicinal chemistry :
Theory for 1#1 calculation, Theory for LogP calculation, Cancer drug
designing, HIV drug designing, Designing of PAT contrast agents, TB drug designing etc.
Theory for cell uptake, gene controlled antibiotic, gene mutation limit.
Theoretical and computational chemistry :
Coupled cluster response properties, Transition probability CI, PCDFT,
Extended HF, Application of computational chemistry knowledge in different catalytic
reactions, etc.
Transition probability coupled cluster
General physics and astrophysics :
Dark energy and space energy theory, Quantum Classical debate, phonon
physics, Quantum gravity using space energy theory
Social science and Humanities :
Social ensemble and globalization, Directional research, scientific way to
evaluate social development, etc
Virtual economical system, Educational Democracy, etc.
1. Dr. Sourav Pal - Ex. Director, NCL, Pune, India.
Ph +919890335662; email-s.pal@ncl.res.in
2. Dr. Amlan K. Roy - Associate Professor, IISER Kolkata, India. Ph +919836254375;
email akroy6k@gmail.com
3. Dr. Pradip Kr. Ghorai - Associate Professor, IISER Kolkata, India. Ph +919432085427;
email - pradip@iiserkol.ac.in
4. Dr. Ankur Bordoloi - Scientist, IIP, Dehradun, India,
ph +918476919276; email- ankurb@iip.res.in
5. Dr. Tarun Kanti Panda - Assistant Professor, IIT Hydrabad, India. Ph
+914023016036; email - tpanda@iith.ac.in
HOBBIES
Sports (Cricket, Football, Table tennis)
Music (Writer, Music Composer and Singer)
Writer (Poet, Drama)
Thesis title page .......
List of Publication
Computational Chemistry :
Reena Goyal, Bipul Sarkar, Arijit Bag, Frederic Lefebvre, Siddharth Sameer,
Chandrashekar Pendema and Ankur Bordoloi; Single-step synthesis of hierarchical BxCN:
a metal-free catalyst for low-temperature oxidative
dehydrogenation of propane J. Mater. Chem. A (2016) 4,18559-18569.
Manideepa Sengupta, Arijit Bag, Subhasis Das, Astha Shukla, L. N. Sivakumar
Konathala, C.A. Naidu, Ankur Bordoloi ; Reaction and mechanistic studies of heterogeneous
hydroamination over support stabilized gold nanoparticles ChemCatChem (2016) 8, 3121-3130.
Reena Goyal; Bipul Sarkar; Arijit Bag; Nazia siddiqui; Deepa Dumbre; Nishita Lucas;
Ankur Bordoloi ; Synergy studies between metal support interface and selective hydrogenation
of HMF to DMF in water Journal of Catalysis (2016) 340, 248-260.
Biswajit Saha, Kamal Bauri, Arijit Bag, Pradip K. Ghorai and Priyadarsi De;
Conventional Fluorophore-free Dual pH- and Thermo- Responsive Luminescent Alternating Copolymer
Polymer Chemistry (2016) 7, 6895-6900.
Subhasis Das, Sharvani Thakur, Arijit Bag, Manveer Singh Gupta, Prasenjit Mondal,
Ankur Bordoloi; Support interaction of Ni nanocluster based catalysts applied in 2#2
reforming Journal of Catalysis (2015) 330, 46-60.
Theoretical Chemistry
Arijit Bag, Prashant Uday Manohar, Nayana Vaval, Sourav Pal ; First and secondorder
electrical properties computed at the FSMRCCSD level for excited states of closedshell
molecules using the constrainedvariational approach. J. Chem. Phys. (2009)
131, 024102. DOI:10.1063/1.3167796.
Arijit Bag, Prashant Uday Manohar, Sourav Pal ; Analytical Dipole Moments and Dipole
Polarizabilities of Oxygen MonoFluoride and Nitrogen Dioxide: A Constrained Variational
Response to FockSpace MultiReference CoupledCluster Method. Computing Letters (2007)
3, 351-358. DOI:10.1163/157404007782913381.
Arijit Bag; Pressure effect on electrical conductivity of hydrogen molecular solid:
Quantum mechanical approach. IJRDO J. Elec. Electron. Engg. (2015) 2(7), 30-37.
Arijit Bag; Ground State Electronic Energy and Ionization Energy of Atoms: Basis
Free Partitioned Classical Density Functional Theory (PCDFT) Calculation. J. Int. Asso. Adv.
Tech. Sci. (2015) 16, 03.
Prashant Uday Manohar, Kodagenahalli R. Shamasundar, Arijit Bag, Nayana Vaval,
Sourav Pal ; On Some Aspects of FockSpace MultiReference CoupledCluster Singles and
Doubles Energies and Optical Properties. Challenges and advances in computational chemistry
and physics (2010) 11, 375-393.
Arijit Bag, S. Bhattacharya, S. Pal ; Static hyperpolarizability of open shell molecules
computed at the FSMRCCSD level using constrained variational approach. Recent Advances in
Spectroscopy :theoretical, astrophysical and experimental perspectives edited by R. K.
Chaudhury, M. V. Mekkaden, A. V. Ravveendran, A. Satyanarayanan, (2010) 99-109.
Molecular Modelling
Arijit Bag, Pradip Kr. Ghorai ; Computational investigation of the ligand field effect to
improve the photoacoustic properties of organometallic carbonyl clusters.
RSC Adv. (2015) 5(40), 31575-31583.
Arijit Bag; Application of glucose modified bicyclophosphite derivative of triruthenium
carbonyl cluster as advanced photo acoustic contrast agent. Saudi J. Med. Pharm. Sci.
(2015) 1(3), 80-82.
Drug Designing
Arijit Bag and Prdip K. Ghorai; Development of Quantum Chemical Method to
Calculate Half Maximal Inhibitory Concentration (1#1) Molecular Informatics
(2016) 35(5), 199-206.
Arijit Bag; TB Drug Potency of a Structure Modified Derivative of Ethambutol : A
Docking Based and QuantumChemical Comparison Study
Advances in Bioresearch (2016) 7(2), 93-99.
Arijit Bag; THEORETICAL CALCULATION OF LogP OF ORGANOMETALLIC
CLUSTERS OF GROUP8 ELEMENTS. Int. J. Innov. Pharm. Sci. Res. (2015) 3(10), 1521-1528.
General Physics
Arijit Bag; WAVE PARTICLE DUALITY IN NEWTONIAN MECHANICS.
Int. J. Res. Sci. Tech. (2015) 5(IV), 68-72.
Arijit Bag ; Calculation of Bag's Constant Using Planck's Equation of Black Body
Radiation. Int. J. Sci. Res. (2015) 4(11), 2213-2214.
Astrophysics
Arijit Bag; Energy in form of space may solve the dark energy problem.
J. Phys. Astron. Res. (2015) 2(2), 56-61.
Political Sc. and Social Sc.
Arijit Bag; Importance of Institute of Directional Research in India.
Int. J. Res. Soci. Sci. Human., (2016) 6(1), 15-19.
Arijit Bag; IMPORTANCE OF INSTITUTE OF DIRECTIONAL RESEARCH FOR
POSITIVE GLOBALIZATION: SOCIAL ENSEMBLE BASED ANALYSIS. Asian Academic
Research Journal of Multidisciplinary, (2015) 2(7), 304-312.
