Department of Chemistry

Dr. Anirban Misra

Dr. Anirban Misra

M.Sc., M.Tech., Ph.D. 


Life Member- Chemical Research Society of India; American Chemical Society (Honorary 3 years Membership),

Contact Addresses:

Contact No. +919434228745(M)
Mailing Address Department of Chemistry, University of North Bengal, P.O.- NBU, Dist- Darjeeling, West Bengal, Pin -734013, India.
e-Mail [email protected]; [email protected]


Subject Specialization: Physical Chemistry

Area of Specialization: Theoretical Chemistry/ Quantum Chemistry / Computational Chemistry


No. of Ph.D. Students: (a) Supervised:    8        (b) Ongoing: 5

No. of Publication: (a) Journal Article: 73 (b) Book/Book Chapter: 01

Awards and Fellowships and Memberships:

  • Life Member CRSI
  • Three year membership of ACS (Honorary)
  • Visiting Scientific Fellow at Texas A & M University at Galveston in 2006.
  • IBM-Lowdin Award at Sanibel 2003.
  • Welch Post Doctoral Fellow in Texas A&M University at Galveston,Texas 2001- 2003.
  • Chemical Research Society of India Research Award 2016.
  • Chemical Research Society of India Bronze Medal 2018.                                                                                         

Post Doctoral Research: August, 2001 – May, 2003 at Texas A&M University at Galveston, Texas

Professional Experience:

Research Area:   

  • Theoretical Investigation on Magnetism and Magnetic Molecules
  • Aromaticity
  • Quantum Chemistry
  • Chemical Graph Theory
  • Spin wave theory
  • Investigation of Optical and transport properties of molecules and materials.

Research Projects:

  • Completed: DST Project “Development of Relativistic Theories of Magnetism in Atoms and Molecules and Investigation of Magnetism in High-spin Systems”
  • Completed: DST Project “Theoretical investigation of nanomagnetic systems and their possible applications as spintronic materials”
  • Completed: CSIR Project “Theoretical Investigation of Aromatic Systems and Search for New Quantum Chemical Descriptor of Aromaticity”
  • (Completed: SERB-DST Project: “Theoretical Investigation of Optical, Transport and Magnetic Properties in Mesoscopic Systems”


Present Courses:

  • Quantum Chemistry I (For M.Sc. First Year Students)
  • Quantum Chemistry II (For Physical Chemistry Special Students)
  • Nonequilibrium Thermodynamics (For Physical Chemistry Special Students)
  • Quantum Chemistry Lab (For Physical Chemistry Special Students)
  • Advanced Quantum Chemistry (For Ph.D. Students) 

List of Publications:


  • T. Sutradhar and A. Misra, Enhancement of Nonlinear Optical Properties of Indole Based Dyes through Electron Acceptor and π-Linker for Dye-Sensitized Solar Cell Applications, ChemistrySelect, 4, 3697-3705 (2019).
  • M. Homray, S. Paul and A. Misra, Manifestation of exo-cyclic aromaticity in triangular heterocyclic B2F2X Systems (X=O, S, Se, NH), Bull. Mater. Sci. 42:46 (2019).
  • M. Majumder, S. Paul, and A. Misra Ligand Induced Symmetry Breaking and Concomitant Blue Shift of Emission Wavelength in Octahedral Chromium Complex, J. Mol. Model. 24, 230-8 (2018).
  • M. Majumder and A. Misra, Strategic design of thiophene-fused nickel dithiolene derivatives for efficient NLO response, Phys. Chem. Chem. Phys. 20, 9364-9375 (2018).
  • T. Sutradhar and A. Misra, Role of Electron-Donating and Electron-Withdrawing Groups in Tuning the Optoelectronic Properties of Difluoroboron–Napthyridine Analogues, J. Phys. Chem. A, 122, 4111–4120 (2018).
  • P. Sarbadhikary, S. Shil and A. Misra, Magnetic and Transport Properties of Conjugated and Cumulated Molecules: the π-System Enlightens Part of the Story, Phys. Chem. Chem. Phys. 20, 9364-9375 (2018).
  • M. Majumder, T. Goswami and A. Misra, Multifunctional Magnetic Materials of Organic Origin for Biomedical Applications: A Theoretical Study, ChemistrySelect, 3, 933-939 (2018).
  • S. Mandal, T. Goswami, G. H. Jana, A. Misra and P. K.  Chattaraj, A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study, Chem. Phys. Lett. 619, 415-420 (2018).
  • R. Kar, B. C. Paul and A. Misra, Unconventionalsuperconductivityin iron pnictides:Magnonmediated pairing, Physica C, 545, 18-25 (2018).
  • A. K. Mondal, T. Goswami, A. Misra and S. Konar, Probing the Effects of Ligand Field and Coordination Geometry on Magnetic Anisotropy of Pentacoordinate Cobalt(II) Single-Ion Magnets, Inorg. Chem. 56, 6870−6878 (2017).
  • T. Goswami, M. Homray, S. Paul, D. Bhattacharya and A. Misra, On Exo-cyclic Aromaticity, Phys. Chem. Chem. Phys.  (Communication) 19, 11744-11747 (2017).
  • S. Sarkar, T. Goswami, D. Bhattacharya and A. Misra, On the performance of generalized valence bond theory in predicting magnetic exchange coupling constant in organic diradicals: A comparison with Hartree-Fock theory, comp. theor. Chem.,1116, 220 ( 2017).
  • M. Homray, A. Misra and P. K. Chattaraj, Aromaticity in the light of magnetic criterion, Curr. Org. Chem. 21, 2699-2704 (2017). 
  • D. Bhattacharya, S. Shil, A. Misra, L. Bytautas and D. J. Klein, Toward Molecular Magnets of Organic Origin via Anion−π Interaction Involving m-Aminyl Diradical: A Theoretical Study, J. Phys. Chem. A. 120, 9117–9130 (2016).
  • S. Shil, P. Sarbadhikary and A. Misra, Effect of length on the transport and magnetic properties of diradical substituted molecular wires, RSC Adv. 6, 99467-99474 (2016).
  • P. Sarbadhikary, S. Shil, A. Panda and A. Misra, A Perspective on Designing Chiral Organic Magnetic Molecules with Unusual Behavior in Magnetic Exchange Coupling, J. Org. Chem. 81, 2623-2630 (2016).
  • S. Shil, M. Roy and A. Misra, Role of Coupler to Design Organic Magnetic Molecules: LUMO Plays an Important Role in Magnetic Exchange, RSC Adv. 5, 105574 – 105582 (2015).
  • S. Pal, T. Goswami and A. Misra, Noncomparative scaling of aromaticity through electron itinerancy, AIP Adv. 5, 107211 (2015).
  • S. Shil, D. Bhattacharya,, A. Misra and D. J. Klein, A high-spin organic diradical as a spin filter, Phys. Chem. Chem. Phys. 17, 23378 (2015).
  • D. Bhattacharya, S. Shil, A. Misra, L. Bytautas and D. J. Klein, Photomagnetic and Nonlinear Optical Properties in cis-trans Green Fluoroprotein Chromophore Coupled Bis-Imino Nitroxide Diradicals, Int. J. Quantum Chem. 115, 426-433 (2015).
  • D. BhattacharyaS. ShilA. MisraL. Bytautas and D. J. Klein, Borazine: spin blocker or not?, Phys. Chem. Chem. Phys. 17, 14223-14237 (2015).
  • T. Goswami, S. Paul, S. Mandal, A. Misra, A. Anoop and P. K. Chattaraj, On the Existence of Bond Stretch Isomerism in Be32-: A Theoretical Account, Int. J. Quantum Chem. 115, 426-433 (2015).
  • R. Kar, T. Goswami, B.C. Paul and A. Misra, On magnon mediated Cooper pair formation in ferromagnetic superconductors, AIP Adv. 4, 087126-12 (2014).
  • T. Goswami and A. Misra, On the Control of Magnetic Anisotropy through External Electric Field, Chem. Euro. J.  20, 13951 – 13956 (2014).
  • D. Bhattacharya, A. Panda, A. Misra and D. J. Klein, Clar Theory Extended for Polyacenes and Beyond, J. Phys. Chem. A. 118, 4325−4338 (2014).
  • D. Bhattacharya, S. Shil, T. Goswami, A. Misra and D. J. Klein, A note on second-order nonlinear optical response of high-spin bis-TEMPO diradicals with possible application, Comput. Theor. Chem.  1039, 11-14 (2014).
  • T. Goswami, S. Paul and A. Misra, Effect of Charge Transfer and Periodicity on the Magnetism of [Cr(Cp*)2][ETCE], RSC Adv. 4, 14847-14857 (2014).
  • S. Sarkar, S. Shil and A. Misra, DFT based study on the mechanism of an unexpected reaction of aldehydes with 1,3-dicarbonyl compounds, J. Ind. Chem. Soc. A (Accepted 2014). 91, 1289-1297 (2014).
  • B. Sinha, T. Goswami, S. Paul and A. Misra, The impact of surface structure and band gap on the optoelectronic properties of Cu2O nanoclusters of varying size and symmetry, RSC Adv. 4, 5092–5104 (2014).
  • D. Bhattacharya, S. Shil, T. Goswami, A. Misra, A. Panda and D.J. Klein, A Theoretical Study on Magnetic Properties of Bis-TEMPO Diradicals with Possible Application, Comput. Theor. Chem. 1024, 15-23 (2013).
  • M. Majumder, T. Goswami, A. Misra, S. Bardhan and S. K. Saha, Intermolecular Interaction in 2-Aminopyridine: A Density Functional Study, Commun. Comput. Chem. 1, 225-243 (2013).
  • S. Paul, T. Goswami, A. Misra and P. K. Chattaraj, Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na – Mg3 distance, Theor. Chem. Acc.  132, 1391-10 (2013).
  • S. Shil and A.Misra, Electric Field Induced Tuning of Molecular Conformation to Acquire Spintronics Property in Biphenyl Systems, RSC Adv. 3, 14352-14362 (2013).
  • S. Shil, D. Bhattacharya, S. Sarkar and A. Misra, Performance of the Widely Used Minnesota Density Functionals for the Prediction of Heat of Formations, Ionization Potentials of Some Benchmarked First Row Transition Metal Complexes, J. Phys. Chem. A. 117, 4945-4955 (2013).
  • S. Shil, S. Paul and A. Misra, Charge Transfer Induced Magnetism in Mixed-stack Complexes, J. Phys. Chem. C, 117, 2016-2023 (2013).
  • T. Goswami and A. Misra, Ligand Effects toward the Modulation of Magnetic Anisotropy and Design of Magnetic Systems with Desired Anisotropy Characteristics, J. Phys. Chem. A. 116, 5207-5215 (2012).
  • R. Kar, A. Misra, N. H. March and D. J. Klein, Bose-Einstein Condensation of Magnons in Ferromagnetic Thin Films, Phase Transitions, 85, 831-839 (2012).
  • D. Bhattacharya, A. Panda, S. Shil, T. Goswami and A. Misra, A Theoretical Study on Photomagnetic Fluorescent Protein Chromophore Coupled Diradicals and Their Possible Applications, Phys. Chem. Chem. Phys. 14, 6509-6913 (2012).
  • S. Paul and A. Misra, Interpretation and quantification of magnetic interaction through spin topology, J. Chem. Theory Comput. 8, 843-853 (2012).  
  • S. Paul and A. Misra, Interplay among aromaticity, magnetism and nonlinear optical response in all-metal aromatic systems, Inorg. Chem. 50, 3234-3246 (2011).
  • A. Misra and A. Panda, On the Variation of Ortho-hydrogen and Para-hydrogen Ratio with Magnetic Field Strength at Low Temperature, J. Low Temp. Phys. 163, 311-316 (2011).
  • D. Bhattacharya, S. Shil and A. Misra, Photoresponsive Magnetization Reversal in Green Fluorescent Protein Chromophore Based Diradicals, J. Photochem. Photobiol. A: Chem. 217, 402-410 (2011).
  • D. Bhattacharya, S. Shil, A. Panda and A. Misra, A DFT study on the magneto-structural property of ferromagnetic heteroverdazyl diradicals with phenylene coupler, J. Phys. Chem. A. 114, 11833-11841 (2010).
  • R. Kar and A. Misra, Rise of temperature in ferromagnetic nanoparticles due to perpendicular pumping, Nanosci. Nanotechnol. Lett. 2, 253-256 (2010).
  • S. Paul and A. Misra, Exchange interactions in systems with multiple magnetic sites, J. Phys. Chem. A.  114, 6641-6647 (2010).
  • S. Shil and A. Misra, Photoinduced antiferromagnetic to ferromagnetic crossover in organic systems, J. Phys. Chem. A.  114, 2022-2027 (2010).
  • D. Bhattacharya, S. Shil, A. Misra and D. J. Klein, Intramolecular ferromagnetic coupling in bis-oxoverdazyl and bis-thioxoverdazyl diradicals with polyacene spacers, Theor. Chem. Acc.  127, 57-67 (2010).
  • R. Kar and A. Misra, Increase in temperature of a ferromagnetic substance in rf magnetic field, J. Magn. Magn. Mater. 322, 671-674 (2010).
  • A. Misra, T. G. Schmalz and D. J. Klein, Clar theory for radical benzenoids, J. Chem. Inf. Model. 49, 2670-2676 (2009). 
  • S. Sarkar, S. Shil, S. Paul and A, Misra, On protonationa and methylation of benzene: a B3LYP DFT based study, J. Mol. Struct. (THEOCHEM) 916, 154-158 (2009).
  • D. Bhattacharya and A. Misra, Density functional theory based study of magnetic interactions in bis-oxoverdazyl diradicals connected by different aromatic couplers, J. Phys. Chem. A. 113, 5470-5475 (2009). 
  • S. Paul and A. Misra, On magnetic nature of Mn clusters, J. Mol. Struct. (THEOCHEM) 907, 35-40 (2009).
  • A. Misra, D. J. Klein and T. Morikawa, Clar theory on molecular benzenoids, J. Phys. Chem A.113, 1151–1158 (2009).
  • S. Paul and A. Misra, Magnetic properties of Cr2On¯ clusters: a theoretical study, J. Mol. Struct. (THEOCHEM) 895 156-160 (2009).
  • A. Misra and A. Panda, Variation of H2 bond length with magnetic field, J. Mol. Spectrosc. 252, 98-100 (2008).
  • A. Misra and S. N. Datta, Relativistic Hamiltonian for neutral atom of spin-1/2 nucleus in homogeneous magnetic field, Ind. J. Phys. 81, 881-888 (2007).
  • S.N Datta and A. Misra, Retarded boson-fermion interaction in atomic systems, J. Chem. Phys. 125, 084111-8 (2006).
  • A.Misra and S.N Datta, Relativistic dynamics of half-spin particles in a homogeneous magnetic field: An atom with nucleus of spin ½, J. Chem. Phys. 123, 064101-9 (2005).
  • A.Misra, A.Ayuela, D.J.Klein and N.H.March, Magnetically order materials: relation between internal energy, magnetization and applied field, Phys. Lett. A 239, 396-401 (2004).
  • D.Babic, T.Doslic, D.J.Klein and A.Misra, Kekulenoid addition patterns for fullerene and some lower homologs, Bull. Chem. Soc. Jpn., 77, 2003-2010 (2004).
  • D.J.Klein and A.Misra, Minimally Kekulenoid pi-networks and Reactivity for Acrylics, Croat. Chem. Acta 77, 179-191 (2004).
  • A.Misra, D.J.Klein, S.N.Datta and N.H.March, Internal energy and magnetic moment of three-dimensional ferromagnets, Int. J. Quant. Chem. 95, 451-454 (2003).
  • D.J.Klein and A.Misra,Topological isomer generation & enumeration application for polyphenacenes, match 46, 45-69 (2002).
  • S.N.Datta and A.Misra, Relativistic dynamics of positronium atom in a uniform magnetic field, Int. J. Quant. Chem. 90, 812-821 (2002).
  • A.Misra and D.J.Klein,Characterization of cyclo-polyphenacenes, J. Chem. Inf. Comp. Sc. 42, 1171-1175 (2002).
  • S.N.Datta and A.Misra, Nonrelativistc dynamics of particles with characteristic spin and anomalous magnetic moments in a homogeneous magnetic field, J. Chem. Phys. 114, 9209-9219 (2001).
  • S.N.Datta and A.Misra,Exact solution of the relativistic dynamics of a spin-1/2 particle moving in a homogeneous magnetic field, Int. J. Quantum Chem. 82, 209-217 (2001).
  • S.N.Datta and A.Misra,Relativistic dynamics of two spin half particles in a homogeneous magnetic field, J. Chem. Phys.114,1478-1490 (2001).
  • S.N.Datta,A.Misra,and R.Vinodhkumar,High-spin behavior of molecular crystals and extended p-systems, Int. J. Quantum Chem. 79, 308-324 (2000).
  • S.N.Datta and A.Misra, On ferromagnetic and  antiferromagneic properties of molecular crystals, J. Chem. Phys.111,9009-9024 (1999).
  • P.K.Nandi, A.Misra, and A.B.Sannigrahi; Ab-initio SCF study of the nature of bonding in neutral and cationic silicon hydrided and analogous carbon compounds, Proc. Ind. Acad. Sc.(Chem. Sc.) 106, 315-326 (1994).

Book Chapter: 
  • Diradical Based Organic Molecular Magnetism: Theory and Applications” Debojit Bhattacharya, Anirban Panda, Anirban Misra, (Nova Publishers, 2011).