MSc (Gauhati) PhD (IITG)
Department of Chemistry
Gauhati University, Guwahati, 781014
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.
Present PhD scholars:
1. Mr. Rakesh dutta (2015) (PhD awarded in January, 20)
2. Ms. Shahnaz Ahmed (2016) (PhD awarded in December, 21)
3. Mr. Tridib Chutia (2018)
4. Mrs. Smiti Rani Bora (2019)
5. Rinki Deka (2021)
6. Tanmay Kalita (2021)
M. Sc. Scholars:
1. Debajit Chowdang
2. Ankita Das
3. Haimyapriya Borgohain
1. Mridushmita Sarma
2. Kankana Chutia
3. Bishmita Mahilary
1. Sujan Sen
2. Ritam Raj
3. Ankita Sarma
1. Mr. Dibash Kalita
2. Ms. Suranjana Patowary
3. Mr. Bikash Mushahary
1. Mr. surajit Kalita
2. Mr. Bishal Dey
3. Mr. pritam Dihingia
1. Mr. Shantanu nandan bora
2. Mr. Ankur Bora
3. Ms. sujata Machahary
Mr. Mwdanser Banuwary
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.