• Qualified for Joint Admission Test (JAM) To M. Sc.
• Qualified for Graduate Aptitude Test in Engineering (GATE)
• Qualified for Council of Scientific and Industrial Research, India (CSIR) Junior Research Fellowship, NET JRF
• Awarded Council of Scientific and Industrial Research, India Senior Research Fellowship, SRF
• Invited as a guest scientist at the Institute of Physical and Theoretical Chemistry, Julius-Maximilians University of Wurzburg, Germany (August to November).
• Recipient of  the DST-SERB Young Scientist (Fasttrack) grant.
• Recipient of  the UGC-BSR start up grant.
  
• Recipient of  the Gauhati Universty sponsored grant "Scheme for promoting research among young faculty".
  

1. Quantum chemistry

2. Molecular Spectroscopy

3. Chemical Kinetics

4. Surface Chemistry

5. Quantum mechanical approach to Ligand Field Theory

 Computational and Theoretical Chemistry

Our group is presently involved in designing and tuning the performance of some organic semi conductotrs based on Donor- acceptor (DA) approach. We also study their different electronic properties under the regime of electronic structure calculation. We are also currently engaged with designing and tuning of electronic properties of Organic Inorganic Hybrid Perovskites for construction of efficient solar cells. 

Our groups:

Graduated Scholars:

1. Dr. Rakesh Dutta (Presently serving as an assistant professor in Pandit Deendayal Upadhyaya Adarsha Mahavidyalaya, Behali, Biswanath

(PhD awarded in January, 2020) (Title of thesis:Study of structural and opto-electronic properties of conjugated organic systems: A theoretical perspective)

2. Dr. Shahnaz Ahmed (Presently serving as an assistant professor in Bornagar College)

(PhD awarded in December, 2021) (Title of thesis: Study of opto-electronic properties of rationally designed Donor-Acceptor based conjugated organic molecules: A density functional theory approach)

3. Dr. Tridip Chutia (Presently serving as Guest Faculty Bhattadev University)

(PhD awarded in December, 2023) (Title of thesis: Molecular engineering of some hybrid halide perovskites and organic π-conjugated semiconducting materials for potential 
application in optoelectronics )

Present PhD scholars:

1. Mrs. Smiti Rani Bora (2019)

2. Rinki Deka (2021)

3. Tanmoy Kalita (2021)

4. Ms. Banashmita Barman

Hrishipad Deka 

M. Sc. Scholars:

2023: Pallab Das, Bikash Kalita, Suboshmita Sharma

2022: Hari Das, Ranjit Tumung, Uddipana Saikia

2021:

1. Debajit Chowdang

2. Ankita Das

3. Haimyapriya Borgohain

2019:

1. Mridushmita Sarma

2. Kankana Baishya

3. Bishmita Mahilary

2018:

1. Sujan Sen

2. Ritam Raj Bora

3. Ankita Sarma

2017:

1. Mr. Dibash Kalita

2. Ms. Suranjana Patowary

3. Mr. Bikash Mushahary

2016:

1. Mr. Surajit Kalita

2. Mr. Bishal Dey

3. Mr. pritam Dihingia

2015:

1. Mr. Shantanu Nandan Bora

2. Mr. Ankur Bora

3. Ms. Sujata Machahary

2014:

Mr. Mwdanser Banuwary

38.Bidyut Das; Smiti Bora; Dhruba Kalita; Abdul Wahab, Photophysics of a Monoannulated Indigo: Intra- and Intermolecular Charge-Transfer, J. Phys. Chem. A (Just Accepted)

37. A. Devi, T. Kalita, D. J. Kalita, K. Bania, Photoactivation of Peroxymonosulfate (PMS) over CuO-ZnO p-n heterojunction for selective C2 trimerization of indoles, (DOI: 10.1039/D4CY00067F), Catalysis Science & Technology (Just Accepted)

36. Rinki Deka and D. J. Kalita, Boosting the performance of diketopyrrolopyrrole-triphenylamine based organic solar cells via p-linker engineering, The Journal of Physical Chemistry (DOI:   10.1021/acs.jpca.3c06439  )

35. Tanmoy Kalita, T. Chutia and D. J. Kalita, Modulation of optoelectronic properties in Cl and Br doped GUASnI3 based perovskite solar cells: A Density Functional Theory analysis, Materials Science and Engineering:B, 2024, 301, 117170. 

34. Tanmoy Kalita, T. Chutia, R. Tumung and D. J. Kalita, The feasibility of mixed Ga and In hybrid halide perovskites as alternatives to Pb halide perovskite, New J. Chem., 2024, Advance Article ( DOI: 10.1039/D3NJ04558G ).

33. Smiti Bora and D. J. Kalita, End group modulation of A–D–A type small donor molecules for DTP based organic photovoltaic solar cells: a DFT approach, RSC Adv., 2023, 13, 26418.

32. T. Chutia, T. Kalita and D. J. Kalita, A first-principles investigation into the rational design of Sn-halide perovskite materials as an alternative to Pb-based perovskites, Int. J. Quantum Chem., 

DOI: 10.1002/qua.27235

31. T. Chutia, S. Ahmed and D. J. Kalita, A Rational design of Dithieno-Benzo-Dithiophene based acceptors for organic solar cells, Comput Theor Chem., 2023, 1228, 114282.

30.Raju Ram Puniya, Priyanka Takhar, Tanmoy Kalita, Dhruba Jyoti Kalita  and  Devendra Singh, Design and development of hydrogen bonded molecular assemblies based on pyromellitic diimide tethered carboxylic acids as optical materials, Mol. Syst. Des. Eng., 2023, Advance Article.

29. Manash P Nath, Hrishikesh Sarma, Tridip Chutia, Dhruba Jyoti Kalita, Biswajit Choudhury, Self-Assembled p–n Homojunction in SnS2 Nanosheets for Enhanced Visible Light-Driven Photocatalysis, ACS Applied Nano Materials, 2023,6, 5325-5335.

28. Rinki Deka, Smiti R. Bora and Dhruba Jyoti Kalita, Hopping transport in triphenylamine and indoline based semiconductors in the context of dye sensitized solar cells: A DFT Study, J. Mol. Graphics and modelling, 2023, 123, 108514.

27. Smiti R. Bora and Dhruba Jyoti Kalita, Hopping transport in perylene diimide based organic

solar cells : A DFT approach, New Journal of Chemistry (Accepted Manuscript), 2022, 46, 19357 - 19372.

26. Tridib Chutia and Dhruba J. kalita, Rational design of mixed Sn-Ge based hybrid halide perovskites for optoelectronic applications: A first principles study, RSC Advances, 2022, 12, 25511 - 25519.

25.G. Gogoi, J. Nath, N. Hoque, S. Biswas. N.Gour, Dhruba Jyoti Kalita, Smiti R. Bora, Kusum K.Bania, Single and Multiple Site Cu(II) Catalysts for Benzyl Alcohol and Catechol Oxidation Reactions, Applied Catalysis A: General, 2022

24. Tridip Chutia and Dhruba Jyoti Kalita, Theoretical investigation of Fused N-methyl-dithieno-pyrrole derivatives in the context of Acceptor-Donor-Acceptor approach, RSC Advances, 2022, 12, 14422 - 14434.

23. Tridip Chutia and Dhruba Jyoti Kalita, First Principles Insight into the Structural and Optoelectronic properties of Sn-and Pb-based Hybrid Halide Perovskites for Photovoltaic Applications, Mol. Phys., 2022, 120, e2037772.

22. Smiti Rani Bora and Dhruba Jyoti Kalita,  Tuning the charge transfer and optoelectronic properties of tetrathiafulvalene based organic dyesensitized solar cells: a theoretical approach, RSC Advances, 2021, 11, 39246 - 39261.

21.Trishamoni Kashyap, Sritam Biswas, Shahnaz Ahmed, Dhrubajyoti Kalita, Pabitra Nath,Biswajit Choudhury ,Plasmon Activation versus Plasmon Quenching on the Overall Photocatalytic Performance of Ag/Au Bimetal Decorated g-C3N4 Nanosheets Under Selective Photoexcitation: A Mechanistic Understanding with Experiment and Theory, Applied Catalysis B-Environmental, 298 (2021), 120614.

20. Shahnaz Ahmed, S. Bora, T. Chutia and  D. J. Kalita, Structural Modulation of Phenothiazine and Coumarin Based Derivatives for High Performance Dye Sensitized Solar Cells: A Theoretical Study, Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/D1CP00036E.

19. Shahnaz Ahmed and D. J. Kalita,  End-capped group manipulation of non-fullerene acceptors for efficient organic photovoltaic solar cell: A DFT study, Phys. Chem. Chem. Phys. (2020), 22, 23586. (Selected as a 2020 HOT Article )

18. Shahnaz Ahmed and D. J. Kalita,  Rational design of BODIPY-carbazole analogues in the context of D-π-A approach for facile charge transport: A DFT/TD-DFT study, Journal ofMolecular Graphics and Modelling (2020), 100, 107631.

17. Shahnaz Ahmed, B. Mushahary and D. J. Kalita, Bay Annulated Indigo (BAI) based Oligomers for Bulk Hetero Junction Organic Solar Cells: A DFT Study, ACS Omega (2020), 5, 8321.

16. R. Dutta, S. Ahmed and D. J. Kalita, Theoretical Design of New Triphenylamine based Dyes for the Fabrication of DSSCs: A DFT/TDDFT Study, materialstoday COMMUNICATIONS, 22(2020),100731. 

15. S. Bora, R. Dutta, S. Ahmed, B. Chetia and D. J. Kalita,  Experimental cum Theoretical study of Cryptand Derivative Having High Selectivity and Sensitivity Towards Zn Ion, Journal of Molecular Structure, 1194 (2019) 178-186.

14. S. Ahmed, R. Dutta, and D. J. Kalita, Strategical Designing of Diketopyrrolopyrrole-Thiophene Based Donor-Acceptor Type Organic Oligomers and Study Their Transport Properties: A DFT/TD-DFT Perspective, Chem. Phys. Lett., 730, 14-25 (2019).

13. S. Ahmed and D. J. Kalita, Charge transport in Isoindigo-Dithiophenepyrrole based D-A type oligomers: A DFT/TD-DFT study for the fabrication of fullerene free organic solar cells, J. Chem. Phys. 149, 234906 (2018).

12. R. Dutta, S. Kalita, and D. J. Kalita, Tuning of some novel triphenylamine-based organic dyes for their potential application in dye-sensitized solar cells: A theoretical study,  Computational and theoretical Chemistry (2018), 1142, 39-44.

11. R. Dutta, B. Dey, and D. J. Kalita, Narrowing the band gap of graphitic carbon nitride sheet by coupling organic moieties: A DFT Approach, Chem. Phys. Lett. (2018), 707, 101-107.

10. S. Bora, R. Dutta, D. J. Kalita, B. Chetia, Novel Isophthalohydrazide-cDB24C8 cryptand derivative for the selective recognition of fluoride ion: An experimental and DFT study, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (2018), 204, 225-231.

9. Rakesh Dutta and Dhruba Jyoti Kalita, Charge Injection and Hopping Transport in bridged-dithiophene-Triazole-bridged-dithiophene (DT-Tr-DT) Conducting Oligomers: A DFT Approach, Computational and theoretical Chemistry (2018), 1132, 42.

8. Rakesh Dutta and Dhruba Jyoti Kalita, Tuning the structural and electronic properties of novel thiophene-pyrrole based 1,2,3,4-tetrazine, Eur. Phys. J. D (2017), 71, 1-12.

7. Dhruba Jyoti Kalita and Ashish K. Gupta, Application of Smooth Exterior Scaling method to Study the Time Dependent Dynamics of H2+, J. Chem. Phys. (2010), 133, 134303.  

6. Dhruba Jyoti Kalita, Akshay Rao, Ishir Rajvanshi and Ashish K. Gupta, Application of Parametric Equations of Motion to Study the Multiphoton Dissociation of H2+, J. Chem. Phys. (2011), 134, 224309.  

5. Dhruba Jyoti Kalita and Ashish K. Gupta, Application of Parametric Equations of Motion to Study the Coalescence in H2+, J. Chem. Phys. (2012), 137, 214315.    

4. Dhruba Jyoti Kalita and Ashish K. Gupta, Application of Smooth Exterior Scaling Method to Calculate the High Harmonic Generation Spectra, J. Chem. Phys. (2013), 138, 074313.

3. Rajeev Mishra, Dhruba Jyoti Kalita and Ashish K. Gupta, Breakdown of Dipole Approximation and its effect on High Harmonic Generation, Eur. Phys. J. D (2012), 66, 169.       

2. Dhruba Jyoti Kalita and Ashish K. Gupta, Laser Induced Multiphoton Dissociation of H2+ as a Function of Field Frequency using Parametric Equations of Motion, Phys. Rev. A (2012), 85, 033413.

1. Dhruba Jyoti Kalita and Ashish K. Gupta, Use of Modified Smooth Exterior Scaling Method As An Absorbing Potential and Its Application, J. Chem. Phys. (2011), 134, 094301.