1. Quantum chemistry

2. Molecular Spectroscopy

3. Chemical Kinetics

4. Surface Chemistry

5. Quantum mechanical approach to Ligand Field Theory

 Computational and Theoretical Chemistry

 Currently, our research group is dedicated to the meticulous design and optimization of organic semiconductors utilizing the Donor-Acceptor (DA) approach. Our endeavors extend to scrutinizing their diverse electronic properties through comprehensive electronic structure calculations. Additionally, we are actively immersed in refining and fine-tuning the electronic characteristics of Organic-Inorganic Hybrid Perovskites, aiming to develop high-performance solar cells. This multifaceted approach underscores our commitment to advancing renewable energy technologies through innovative material design and engineering.

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:

2024: Manjet Rajak, Rupajyotshna Rabha, Abhispa Saikia

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

46.Manash P. Nath, Tanmoy Kalita, Suvankar Deka, Manju Kumari Jaiswal, Abhishek Borborah, Dhruba Jyoti Kalita, Lakshi Saikia, Biswajit Choudhury Manifesting p-d Orbital Hybridization Through Strategic D-Band Engineering: A Pathway to Boosted Bifunctional HER/OER Electrochemical Performance in Self-Templated Co-SnO2 Grown Over Co-SnS2 Nanosheets, Small Methods, DOI: 10.1002/smtd.202500712

45. Banashmita Barman and D. J. Kalita, Tuning Optical and Charge Transfer Properties of Tetrathiafulvalene-Based D-A ' -p-A Dyes for DSSCs: A DFT and TDDFT Investigation, Nanoscale, 2025, 17, 10850 - 10864.

44. Smiti Bora and D. J. Kalita, Enhancing Photovoltaic Properties of Organic Solar Cells through Core Alteration of Methyl-Substituted Bithiophene-Based Small Molecule Acceptors, New Journal of Chemistry, 2024, 48, 19963 - 19973

43. M. Jaiswal, S. Deka, T. Kalita, D. J.  Kalita and B. Choudhury,  The Role of W ↔ N Electron Transport Channel in Potassium-Doped WO3/g-C3N4 Nanocomposites for Light-Assisted Electrocatalytic Oxygen and Hydrogen Evolution Reactions: Decoding the S-Scheme Mechanism, ACS Sustainable Chemistry & Engineering, 2024,12,40, 14670-14683

42. Raju Ram Puniya, Priyanka Takhar, Monika Chhapoliya, Rinki Deka, Dhruba Jyoti Kalita and Devendra Singh, Development of photoluminescent hydrogen bonded frameworks based on pyromellitic diimide tethered carboxylic acid hosts and multi-bonding solvent guest, Mater. Adv., 2024, 5, 7817-7829

41. Tanmoy Kalita, Pallab Das and Dhruba Jyoti Kalita, Transition Metal-Derived 2D Layered Perovskites: A Promising Alternative to Pb in Photovoltaic Systems, Advanced Theory and Simulations, 2024 https://doi.org/10.1002/adts.202400391.

40. Smiti Rani Bora and Dhruba Jyoti Kalita, Molecular engineering on the core part of D-$\pi$-A-$\pi$-D based small acceptor molecules for efficient organic solar cells: A DFT approach, New Journal of Chemistry, 2024,48, 10897-10909

39. Tridip Chutia, Tanmoy Kalita, Uddipana Saikia, Ga and In based hybrid halide perovskites as an alternative to Pb, Physical Chemistry Chemical Physics, 2024, 26, 15437 - 15444

38.Bidyut Das; Smiti Bora; Dhruba Kalita; Abdul Wahab, Photophysics of a Monoannulated Indigo: Intra- and Intermolecular Charge-Transfer, J. Phys. Chem. A,  2024, 128, 13, 2565–2573

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,  Catal. Sci. Technol., 2024,14, 2400-2415

36. Rinki Deka and D. J. Kalita, Boosting the performance of diketopyrrolopyrrole-triphenylamine based organic solar cells via p-linker engineering, J. Phys. Chem. A 2024, 128, 10, 1753–1766

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., 2024,48, 1390-1398

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, 8, 929-941

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, 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, 644, 118816

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., 2021,23, 13190-13203 .

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.

1.  Ongoing: Rational design of some novel organic photovoltaic materials in the context of Density Functional Theory (Funded by DST-SERB under CRG scheme)  Rs. 35 Lakh

2. Completed: Study of laser induced resonances and coalescence in H₂⁺ and other systems using non-hermitian quantum mechanics (Funded by UGC under startup research grant) Rs. 6 Lakh

3. Completed: Dimer-based description of molecular aggregates (Funded by Department of Science and Technology, India under Fast Track Scheme for Young Scientists )  Rs. 22.5 Lakh