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Dr. Arun Kr. Pal

Designation: Assistant Professor

Email :

Mobile : +91-7076288906

Contact Address :

Department of Chemistry
NIT Sikkim,
Barfung Block, Ravangla, South Sikkim. PIN-737139


  1. Research Associate : Indian Association for the Cultivation of Science, India, March 2021-April 2022 and May 2018-February 2019.
    Supervisor: Prof. Ayan Datta

  2. SERB National Post-Doctoral Fellow: Indian Association for the Cultivation of Science, India, March 2019 - February 2021.
    Mentor: Prof. Ayan Datta

  3. SERB Indo-US (IUSSTF) PDF Fellow: University of Buffalo, State University of New York, USA, February 2017 - February 2018.
    Mentor: Prof. Jochen Autschbach

  4. Institute Postdoctoral Fellow: IIT Kharagpur, India,October 2015 - December 2016.
    Supervisor: Prof. Srabani Taraphder

  5. Assistant Professor (Temporary): Department of Chemistry, National Institute of Technology Sikkim, Ravangla South Sikkim,May 2022 - Continue.

  6. Guest Teacher: Department of Chemistry, Jadavpur University, Jan 2019-July 2019 and Jan 2020-July 2020.


Engineering Chemistry (CY12101)
Chemistry Practical (CY12201).


Ph.D. (Indian Institute of Technology Bombay), 2015
M.Sc. (The University of Burdwan), 2011
B.Sc. (Kalna College, The University of Burdwan), 2009

Areas of Interest

  1. Computational Chemistry
  2. Quantum Chemistry
  3. Molecular Magnetism and Electronic Structure
  4. Non-linear Optical Properties
  5. Spectroscopic Properties
  6. Periodic Structure Calculations
  7. Density Functional Theory (DFT)
  8. Time-dependent DFT
  9. Ab-initio Methods: Organic/Inorganic Systems.

Publications & Extras

  1. Datta, S. N.; Pal, A. K. Spin Alternation Rule in USCF for Through-Bond Magnetic Coupling-A New Look: Why and When Does It Arise and How to See It. J. Phys. Chem. A 2022, 126, 15, 2309-2318. DOI: 10.1021/acs.jpca.1c10251 (ISSN: 1520-5215; Impact factor: 2.60).

  2. Mandal, S.; Pal, A. K.; Mandal, N.; Mukhopadhyay, T. K.; Datta, A. Harnessing Noncovalent Interactions for a Directed Evolution of a Six-Component Molecular Crystal. J. Phys. Chem. B 2021, 125, 12584?12591. DOI: 10.1021/acs.jpcb.1c06341. (ISSN 1520-6106, Impact factor 2.99)

  3. Biswas, S.; Manna, G.; Das, B.; Bhattacharya, A.; Pal, A. K.; Datta, A.; Alam, P.; Laskar, I. R.; Mondal, P.; Mukhopadhyay, M. K.; Sanyal, M. K.; Acharya, S. Origin of Intense Luminescence from Supramolecular 2D Molecular Crystals. Small 2021, 2103212. DOI: 10.1002/smll.202103212. (ISSN 1613-6829, Impact factor: 13.3)

  4. Gayen, K.; Hazra, S.; Pal, A. K.; Paul, S.; Datta, A.; Banerjee, A. Tuning of optoelectronic properties of peptide appended core substituted naphthalenediimides: The role of self-assembly of two positional isomers. Soft Matter, 2021, 17, 7168-7176. DOI: 10.1039/D1SM00752A. (ISSN 1744-6848, Impact Factor: 3.679

  5. Pal, A. K.; Bhattacharyya, K.; Datta, A. Polymorphism Dependent 9-phosphoanthracene Derivative Exhibiting Thermally Activated Delayed Fluorescence: A Computational Investigation. J. Phys. Chem. A (Josef Michl Festschrift) 2020, 124, 11025-11037. DOI: 10.1021/acs.jpca.0c10203. (ISSN: 1520-5215; Impact factor: 2.60)

  6. Roy, M;Pal, A. K.; Adhikari, A.; Datta, A.; Mondal, R. Paradoxical Design of A Serendipitous Pyrazolate Bridging Mode: A Pragmatic Strategy for Inducing Ineluctable Ferromagnetic Coupling. Dalton Trans. 2020, 49, 13704-13716. DOI: 10.1039/D0DT02468F. (ISSN 1477-9234; Impact factor: 4.17)

  7. Mandal, N.; Pal, A. K.; Gain, P.; Zohaib, A.; Datta, A. Transition-State like Planar Structures for Amine Inversion with Ultralong C? C Bonds in Diamino-o-carborane and Diamino-o-dodecahedron. J. Am. Chem. Soc. 2020, 142, 5331-5337. DOI: 10.1021/jacs.0c0018. (ISSN: 1520-5126; Impact factor: 14.695).

  8. Pal, A. K.; Bhattacharyya, K.; Datta, A. Remote Functionalization through Symmetric or Asymmetric Substitutions Control the Pathway of Intermolecular Singlet Fission. J. Chem. Theo. Comput. 2019, 15, 5014-5023. DOI: 10.1021/acs.jctc.9b00419. (ISSN: 1549-9626; Impact factor: 5.301).

  9. Pal, A. K.; Duignan, T. J.; Autschbach, J. Calculation of Linear and Nonlinear Optical Properties of Azobenzene Derivatives with Kohn-Sham and Coupled-Cluster Methods. Phys. Chem. Chem. Phys. 2018, 20, 7303-7316. DOI: 10.1039/C7CP08655E (ISSN: 1463-9076; Impact factor: 3.91)

  10. Bishnoi, S.; Milton, M. D.; Paul, T. K.; Pal, A. K.; Taraphder, S. Small Nonplanar Phenothiazine?5?oxide?Based Molecules: Structural Characterization, Photophysical, Thermal and Computational Studies. ChemistrySelect, 2017, 2, 3084-3092. DOI: 10.1002/slct.201700279 (ISSN: 2365-6549; Impact factor: 1.81)

  11. Pal, A. K.; Datta, S. N. Ferrocene-Based Diradicals of Iminonitroxide, Nitronylnitroxide and Verdazyl, and Their Cations are Possible SMM: A Quantum Chemical Study. Chem. Phys. Lett. 2017, 676, 70-76. DOI: 10.1016/j.cplett.2017.03.043 (ISSN: 0009-2614; Impact factor: 2.03)

  12. Pal, A. K.; Kumar, A.; Datta, S. N. Geometrical Structure of meta-Xylylene Based Symmetric Polyradicals and their Magnetic Nature: A Density Functional Study. Chem. Phys. Lett. 2016, 648, 189-194. DOI: 10.1016/j.cplett.2016.02.024 (ISSN: 0009-2614; Impact factor: 2.03)

  13. Pal, A. K.; Hansda, S.; Datta, S. N. Quantum Chemical Investigation of meta-Phenylene Based One-dimensional Polymer Chain. J. Phys. Chem. A 2015, 119 (10), 2176-2185. DOI: 10.1021/acs.jpca.5b01081 (ISSN: 1520-5215; Impact factor: 2.883)

  14. Hansda, S.; Pal, A. K.; Datta, S. N. Ferromagnetic Nature of Silicon Substituted meta-Xylylene Polyradicals. J. Phys. Chem. C, 2015, 119 (7), 3754-3761. DOI: 10.1021/jp5112247 (ISSN: 1932-7455; Impact factor: 4.19)

  15. Pal, A. K.; Datta, S. N. Quantum Chemical Investigation of Calix[4]arene Based Radicals with Bis(biphenylene)methyl Linkers as Precursors of Spinglass and Superparamagnets. J. Phys. Chem. C 2014, 118, 27599-27610. DOI: 10.1021/jp509972m (ISSN: 1932-7455; Impact factor: 4.19)

  16. Pal, A. K.; Reta Maneru, D.; Latif, I. A.; Moreira, I de P. R.; Francesc Illas, F.; Datta, S. N.; Theoretical and Computational Investigation of meta-Phenylene as Ferromagnetic Coupler in Nitronyl Nitroxide Diradicals. Theo. Chem. Acc. 2014, 133, 1472/1-12. DOI: 10.1007/s00214-014-1472-y (ISSN: 1432-2234; Impact factor: 2.23)

  17. Reta Maneru, D.; Pal, A. K.; Moreira, I de P.R.; Datta, S. N.; Illas, F. The TripletSinglet Gap in the meta-Xylylene Radical: A not so Simple One. J. Chem. Theo. Comput. 2014, 10, 335-345. DOI: 10.1021/ct400883m (ISSN: 1549-9626; Impact factor: 5.339)

  18. Pal, A. K.; Hansda, S.; Datta, S. N.; Illas. F. Theoretical Investigation of Stilbene as Photochromic Spin Coupler. J. Phys. Chem. A 2013, 117, 1773-1783. DOI: 10.1021/jp306715y (ISSN: 1520-5215; Impact factor: 2.60)

  19. Sadhukhan, T.; Hansda, S.;Pal, A. K.; Venkatakrishna, G. V.; Latif, I. A.; Datta, S. N. Theoretical Investigation of Photomagnetic Properties of Oxoverdazyl-Substituted Pyrenes. J. Phys. Chem. A 2013, 117, 8609-8622. DOI: 10.1021/jp3006537 (ISSN: 1520-5215; Impact factor: 2.60)

  20. Datta, S. N.; Pal, A. K.; Hansda, S.; Latif, I. A. On the Photomagnetism of Nitronyl Nitroxide, Imino Nitroxide, and Verdazyl-Substituted Azobenzene. J. Phys. Chem. A 2012, 116, 3304-3311. DOI: 10.1021/jp3006537 (ISSN: 1520-5215; Impact factor: 2.60)

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