Debashree Ghosh

Debashree Ghosh

Physical and Materials Chemistry Division

About Me

We work in the field of theoretical and computational chemistry. Our primary research interest is to develop and apply accurate quantum chemical methods to understand the interaction between light and coupled bio-chromophores. Photochemistry of coupled chromophores in biological environment is the basis of photosynthesis, light harvesting and photo-protection etc. Understanding the mechanism of these biological processes nds application in energy, material and medical research. Electronic structure theory gives us unique tools to understand the energy states of the chromophores and their coupling to each other and therefore, gives us a glimpse into their photochemistry and photo-dynamics.

We will also be involved in developing electronic structure codes within Q-Chem ( ).

Professional Experience

  • 2012- Current- Scientist, National Chemical Laboratory, Pune, India
  • 2009-2012 Post Doctoral Research Fellow (with Prof. Anna I. Krylov, University of Southern California, Los Angeles, CA 90089)
  • 2005-2009 Ph.D Student (with Prof.Garnet Chan, Cornell University, Ithaca, NY 14853)

Selected Publications

  • D. Ghosh, Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase, J. Phys. Chem. A (Feature Article)., 121(4), 741 - 752 (2017), DOI:10.1021/acs.jpca.6b08263.
    Invited Feature Article and Cover Page
  • S. Bose And D. Ghosh*, An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase, J. Comput. Chem., , (2017), DOI:10.1002/jcc.24875.
  • P. Ghosh And D. Ghosh*, Elucidating the Photoprotection Mechanism of Eumelanin Monomers, J. Phys. Chem. B., 121(24), 5988 - 5994 (2017), DOI:10.1021/acs.jpcb.7b05123.
  • S. Bose, S. Chakrabarty And D. Ghosh*, Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant, J. Phys. Chem. B., 120, 4410 - 4420 (2016), DOI:10.1021/acs.jpcb.6b03723.
  • M. Mandal, T. Das, B. K. Grewal And D. Ghosh*, Feasibility of Ionization-Mediated Pathway for Ultraviolet-Induced Melanin Damage, J. Phys. Chem. B., 119(42), 13288 - 13293 (2015), DOI:10.1021/acs.jpcb.5b08750.
  • D. Ghosh*, Perturbative approximation to hybrid equation of motion coupled cluster / effective fragment potential method, J. Chem. Phys., 140, 094101 (2014).
  • T. Das And D. Ghosh*, Ionization Induced Tautomerization in Cytosine and Effect of Solvation, J. Phys. Chem. A., 118 (28), 5323 - 5332 (2014), DOI:10.1021/jp503947d.
  • D. Ghosh, D. Kosenkov, V. Vanovschi, J. Flick, I. Kaliman, Y. Shao, A.T.B. Gilbert, A.I. Krylov And L.V. Slipchenko , Effective Fragment Potential method in Q-CHEM: A Guide for Users and Developers, J. Comput. Chem., 34, 1060 - 1070 (2013).
  • A. K. Dutta, S. Pal And D. Ghosh*, Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods, J. Chem. Phys., 139, 124116 (2013), DOI:
  • D. Ghosh, A. Roy, R. Seidel, B. Winter, S. E. Bradforth And A. I. Krylov, First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate, J. Phys. Chem. B., 116 (24), 7269 - 7280 (2012).
  • D. Ghosh, A. Golan, L. Takahashi, A. I. Krylov And M. Ahmed, A VUV Photoionization and Theoretical Determination of the Ionization Energy of a Gas Phase Sugar (Deoxyribose), J. Phys. Chem. Lett., 3, 97 - 101 (2012).
  • D. Ghosh, J. Hachmann, T. Yanai And G. K.-L. Chan , Orbital Optimization in the Density Matrix Renormalization Group, with Applications to Polyenes and beta-carotene, J. Chem. Phys., 128, 144117 (2008).

Research Interest

  • Physical Chemistry
  • Theory AND Computational Science

Contact Details

Dr. Debashree Ghosh

Office: 1726, Center for Materials Characterization
National Chemical Laboratory
Dr. Homi Bhabha Road
Pune 411008, India
Phone +91 20 2590 3052