Dhruba Jyoti Kalita

Dhruba Jyoti Kalita

Assistant Professor

MSc (Gauhati) PhD (IITG)

Theoretical Chemistry

Department of Chemistry
Gauhati University, Guwahati, 781014
Email:- dhrubajyoti.kalita@gauhati.ac.in

  • 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:

PhD scholars:

1. Mr. Rakesh dutta (2015) (PhD awarded)

2. Ms. Shahnaz Ahmed (2016)

3. Mr. Tridib Chutia (2018)

4. Mrs. Smiti Rani Bora (2019)

M. Sc. Scholars:


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






1. 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.   




2. 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.      




4. 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.





 5. 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.


 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.  


  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.  




  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.

  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





  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.





  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.  








   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.
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).




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).




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.




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.

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.

18. Shahnaz Ahmed and D. J. Kalita, Rational Design of Bodipy-Carbazole analogues in the context of D-Pi-A approach for facile charge transport: A DFT/TDDFT study, Accepted in Journal of Molecular Graphics and Modelling