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Name : Debashree Ghosh

Department : School of Chemical Sciences
Designation : Professor
Contact : +91 33 247 34971 (Ext: 1103)
Email : pcdg@iacs.res.in
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We are a theoretical chemistry group. We aim to understand excited state processes in condensed phases and complex environments. We develop new electronic structure methods using machine learning and matrix product states. For more information 


Academic Profile

  • B.Sc. Chemistry Honours (1999-2002) - Presidency College, University of Calcutta, India.
  • M.S. Chemical Sciences (2002-2005) - Indian Institute of Science, Bangalore, India.
  • Ph.D. Chemistry and Chemical Biology (2005-2009) - Cornell University, Ithaca, NY, USA.
  • Postdoctoral Research Associate (2009-2012) - University of Southern California, Los Angeles, CA, USA.
  • Senior Scientist (2012-2017) - CSIR-National Chemical Laboratory, Pune, India.
  • Associate Professor (2017-2021) - Indian Association for the Cultivation of Science, Kolkata.
  • Professor (2021-  ) - Indian Association for the Cultivation of Science, Kolkata

 


Group


Mr. Arpan Choudhury

SRF(2019-)
Msc in Chemistry, University of Hyderabad
Machine learning and quantum computing
csac2223@iacs.res.in
Mr. Supriyo Santra

SRF (2020- )
M.Sc in Chemistry (University of Hyderabad )
Singlet Fission
csss2342@iacs.res.in
Mandira Dey

SRF (2020- )
M.Sc in Physics ( The University of Burdwan)
Renormalization and tensor product states
csmd2341@gmail.com
Mr. Pradipta Dey

SRF (2022-)
M.Sc. in Chemistry (Univ. of Calcutta)
QM/MM study of biological molecules
mepradiptadey@gmail.com
Mr. Debroop Pal

JRF(2023-)
BS-MS, Chemistry (Major), IISER Berhampur
Exited state photoisomerization debrooppal@gmail.com
Ms. Somsuta Ray

JRF(2023-)
M.Sc.,Chemistry, IIEST, Shibpur
Excited state photo processes
scssr3053@iacs.res.in
Ms. Ananya Sinha

JRF(2024-)
Int-PhD, Chemistry, IACS, Kolkata
Machine Learning study of Quantum mechanical wavefunction
scsas2768@iacs.res.in
Mr. Aryaveer Singh

Int.Phd(-2024)
Int-PhD, Chemistry, IACS, Kolkata
Excited state photo processes
scsas2973@iacs.res.in


Publication

 
  • "Excited State Electronic Structure – Effect of Environment" in the book "Electron Density: Concepts, Computation and DFT  Applications", S. Santra, D. Ghosh*, Wiley, 2024

 

  • Understanding the Photoprocesses in Biological Systems: Need for Accurate Multireference Treatment,  A. Choudhury, S. Santra, D. Ghosh*, J. Chem. Theory Comput. , 2024, 20, 12, 4951–4964

 

  • Conformational Effects on the Absorption Spectra of Phytochromes, S. Santra, R.N. Manna, S. Chakrabarty*, D. Ghosh* , J. Phys. Chem. B 2024, 128, 15, 3614–3620

 

  • Structure prediction from spectra amidst dynamical heterogeneity in melanin, A. Choudhury, R. Ramakrishnan*, D. Ghosh*,  Chem. Commun.,2024, 60 (19), 2613-2616

 

  • Machine Learning the Quantum Mechanical Wave Function, M. Dey, D. Ghosh*, J. Phys. Chem. A, 2023, 127, 44, 9159–9166

 

  • Strong Correlation in Chemistry and Biology, D. Ghosh*, Physics News, 2023, Vol.53(1-2), 25-28.

 

  • Excitation and ionization energies of unnatural nucleic acid bases: a computational approach, M. Dey, P. Ghosh,  A. Palit, D. Ghosh* Theoretical Chemistry Accounts (2023) 142:63

 

  • Photo-processes in biology: A glimpse from computational chemistry and machine learning, D. Ghosh*, A. Choudhury, AsiaChem Magazine 3 (1), 86-91, 2023

 

  • Efficient machine learning configuration interaction for bond breaking problems, M. Rano*, D.Ghosh*, J. Phys. Chem. A, 2023, 127, 16, 3705–3713

 

  • Machine learning matrix product state ansatz for strongly correlated systems, S. K. Ghosh, D. Ghosh*, J. Chem. Phys. 2023, 158, 064108

 

  • Active Learning Assisted MCCI to Target Spin States, K. Seth, D. Ghosh*, J. Chem. Theory. Comput. 2023, 19, 524-531

 

  • Curious Case of Singlet Triplet Gaps in Nonlinear Polyaromatic Hydrocarbons, M. Dey, D Ghosh*, J. Phys. Chem. Lett. 2022, 13, 11795−11800

 

  • Mechanism of Singlet Fission in Carotenoids from a Polyene Model System, S. Santra, J. Ray,  D Ghosh*, J. Phys. Chem. Lett. 2022, 13, 29, 6800–6805

 
  • Data-driven modeling of S0 → S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design, A. Gupta, S. Chakraborty,  D Ghosh, and  R. Ramakrishnan, The Journal of Chemical Physics 155 (24), 244102
 
  • Radiationless decay processes of an unnatural DNA base: Pyrrole-2-carbaldehyde, P. Ghosh, A. Ghosh, D.Ghosh*, J. Phys. Chem. A, 125(25), 5556 (2021).
 
  • Configuration interaction trained by neural networks: Application to model polyaromatic hydrocarbons, S.K. Ghosh, M. Rano, D.Ghosh*, J. Chem. Phys. 154, 094117 (2021) (Editor's Pick)
 
  • Electron attachment to Cytosine: The Role of Water, P. Verma, D.Ghosh, A. K. Dutta*, J. Phys. Chem. A, 125(22), 4683 (2021)
 
 
  • Charge Transfer in DHICA eumelanin-like oligomers : Role of hydrogen bonds, A. Choudhury, D. Ghosh*, Chem. Comm., 56, 10481 (2020). 
 
 
  • Light-Induced excited spin-state trapping in spin crossover model system, S. Karmakar, D. Ghosh, T. Saha-Dasgupta, Int. J. Quant. Chem., 120(6), e26122 (2020). 
 
  • Support Vector Regression-Based Monte Carlo Simulation of Flexible Water Molecules, S. Bose, S. Chakrabarty, D. Ghosh*, ACS Omega, 5(13), 7065 (2020).
 
  • Effect of microsolvation on the non-radiative decay of the eumelanin monomer, P Ghosh and D Ghosh*, Phy. Chem. Chem. Phy., 2019,21, 26123-26132
 

  • In the quest for a stable triplet state in small polyaromatic hydrocarbons: an in silico tool for rational design and prediction, M. Rano, S. K. Ghosh, D. Ghosh*, Chem. Sci., 2019, 10 , 9270-9276
 
  • Comparison of TDDFT and multireference treatment of ground and excited states of Fe(II) ammonia octahedral complex, K seth, D. Ghosh*, J. Indian. Chem. Soc., 2019, 96, 801-807
 
  • Non radiative decay of an eumelanin monomer: to be or not to be planner, P Ghosh, D Ghosh* , Phys. Chem. Chem. Phys., 2019, 21, 6635-6642
 
  • Machine Learning Prediction of Interaction Energy in Rigid Water Clusters, S. Bose, D. Dhawan, S. Nandi, R. R. Sarkar, D. Ghosh*, Phys. Chem. Chem. Phys. ,2018, 20, 22987-22996
 
  • Evolutionary Algorithm Based Configuration Interaction Approach, R. Chakraborty, P. Ghosh, D. Ghosh*, Int. J. Quant. Chem., 118(6), e25509 (2018).
 
  • Effect of Solvation on the Ionization of Guanine Nucleotide: A Hybrid QM/EFP study, R. Chakraborty, S. Bose, D. Ghosh*, J. Comput. Chem., 38(29), 2528 (2017).
 
  • An Interaction Energy Driven Biased Sampling Technique: A Faster Route to Ionization Spectra in Condensed Phase, S. Bose, D. Ghosh*, J. Comput. Chem., 38(26), 2248 (2017).
 
  • Elucidating the Photoprotection Mechanism of Melanin Monomers, P. Ghosh, D. Ghosh*, J. Phys. Chem. B, 121(24), 5988 (2017).
 
  • Electrostatic Origin of the Red Solvatochromic Shift of DFHBDI in RNA Spinach, S. Bose, S. Chakrabarty*, D. Ghosh*, J. Phys. Chem. B, 121(18), 4790 (2017).
 
  • Multi-scale modelling: hybrid quantum mechanics/molecular mechanics as an example and some recent developments, D. Ghosh*, Current Science, 112(7), 1455 (2017).
 
  • The nature of Selenium Hydrogen Bonding: Gas Phase Spectroscopy and Quantum Chemistry Calculations, K.K. Mishra, S.K. Singh, P. Ghosh, D. Ghosh*, A. Das*, Phys. Chem. Chem. Phys., 19, 24179 (2017).
 
  • Unprecedented Solvent Induced Inter-conversion between Monomeric and Dimeric Silylene-Zinc Iodide Adduct, S. Yadav, E. Sangtani, D. Dhawan, R.G. Gonnade, D. Ghosh*, S.S. Sen*, Dalton Trans., 46, 11418 (2017).
 
  • Hybrid Equation of Motion Coupled Cluster / Effective Fragment Potential: A Method toward Understanding Photoprocesses in Condensed Phase, D. Ghosh*, J. Phys. Chem. A, 121(4), 741 (2017).
 
  • Extension of the Effective Fragment Potential to Macromolecules, P.K. Gurunathan, A. Acharya, D. Ghosh, D. Kosenkov, I. Kaliman, Y. Shao, A.I. Krylov, L.V. Slipchenko, J. Phys. Chem. B, 120(27), 6562 (2016).
 
  • Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant, S. Bose, S. Charakarty, D. Ghosh*, J. Phys. Chem. B, 120(19), 4410 (2016).
 
  • The Effect of Sequence on the Ionization of Guanine in DNA, R. Chakraborty, D. Ghosh*, Phys. Chem. Chem. Phys., 18(9), 6526 (2016).
 
  • Effects of Benzoxazole Group on Green Fluorescent Protein Chromophore Crystal Structure and Solid State Photophysics, A. Ghodbane, W.B. Fellows, J.R. Bright, D. Ghosh, N. Saffon, L.M. Tolbert, S. Fery-Forgues, K.M. Solntsev, J. Mater. Chem. C, 4(14), 2793 (2016).
 
  • Advances in Molecular Quantum Chemistry Contained in Q-Chem 4 Program Package, Y. Shao et al, Mol. Phys., 113(2), 184 (2015).
 
  • Feasibility of Ionization-Mediated Pathway for Ultraviolet-Induced Melanin Damage, M. Mandal, T. Das, B. Grewal, D. Ghosh*, J. Phys. Chem. B, 119(42), 13288 (2015).
 
  • Sinlget-Triplet Gaps in Polyacenes: A Delicate Balance Between Dynamic and Static Correlation Investigated by Spin-Flip Methods, C. U. Ibeji, D. Ghosh*, Phys. Chem. Chem. Phys., 17(15), 9849 (2015).
 
  • Spectroscopic and Ab-initio Investigation of 2,6-difluorophenylacetylene-amine Complexes: Co-existence of CH-N and lone-pair-pi Complexes and Intermolecular Coulombic Decay, S. I. Mondal, A. Dey, S. Sen, G. N. Patwari*, D. Ghosh*, Phys. Chem. Chem. Phys., 17, 434 (2015).
 
  • Ionization Induced Tautomerization in Cytosine and Effect of Solvation, T. Das, D. Ghosh*, J. Phys. Chem. A, 118(28), 5323 (2014).
 
  • Perturbative Approximation to Hybrid Equation of Motion Coupled Cluster / Effective Fragment Potential Method, D. Ghosh*, J. Chem. Phys., 140(9), 094101 (2014).
 
  • Electrostatics Determine Vibrational Frequency Shifts in Hydrogen Bonded Complexes, A. Dey, S. I. Mondal, S. Sen, D. Ghosh*, G. N. Patwari*, Phys. Chem. Chem. Phys. (Comm), 16(46), 25247 (2014).
 
  • Perturbative Approximation to Single and Double Spin Flip Equation of Motion Coupled Cluster Singles Doubles Method, A. K. Dutta, S. Pal, D. Ghosh*, J. Chem. Phys., 139(12), 124116 (2013).
 
  • Effective Fragment Potential Method in Q-CHEM: A Guide for Users and Developers, D. Ghosh, D. Kosenkov, V. Vanovshchi, J. Flick, I. Kaliman, Y. Shao, A.T.B. Gilbert, A.I. Krylov, L.V. Slipchenko, J. Comput. Chem., 34(12), 1060 (2013).
 
  • Toward Understanding the Redox Properties of Model Chromophores from the Green Fluorescent Protein Family: An Interplay between Conjugation, Resonance Stabilization and Solvent Effects, D. Ghosh, A. Acharya, S. C. Tiwari, A.I. Krylov, J. Chem. Phys. B, 116(41), 12398 (2012).
 
  • First Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate, D. Ghosh, A. Roy, R. Seidel, B. Winter, S. Bradforth, A.I. Krylov, J. Phys. Chem. B, 116(24), 7269 (2012).
 
  • A VUV Photoionization and Ab initio Determination of the Ionization Energy of a Gas Phase Sugar (Deoxyribose), D. Ghosh, A. Golan, L.K. Takahashi, A.I. Krylov, M. Ahmed, J. Phys. Chem. Lett., 3(1), 97 (2011).
 
  • Correction to What Drives the Redox Properties of Model Green Fluorescent Protein Chromophores?, K.M. Solntsev, D. Ghosh, A. Amador, M. Josowicz, A.I. Krylov, J. Phys. Chem. Lett., 2(21), 2695 (2011).
 
  • What Drives the Redox Properties of Model Green Fluorescent Protein Chromophores?, K.M. Solntsev, D. Ghosh, A. Amador, M. Josowicz, A.I. Krylov, J. Phys. Chem. Lett., 2(20), 2593 (2011).
 
  • Effect of Solvation on the Vertical Ionization Energy of Thymine: from Microsolvation to Bulk, D. Ghosh, O. Isayev, L.V. Slipchenko, A.I. Krylov, J. Phys. Chem. A, 115(23), 6028 (2011).
 
  • Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers, D. Ghosh, D. Kosenkov, V. Vanovschi, C.F. Williams, J.M. Herbert, M.S. Gordon, M.W. Schmidt, L.V. Slipchenko, A.I. Krylov, J. Phys. Chem. A, 114(48), 12739 (2010).
 
  • Advances and Applications of Static and Dynamic Correlation Methods in Ab initio Quantum Chemistry, D. Ghosh, Doctoral dissertation, Cornell University (2010).
 
  • A Study of Cumulant Approximations to N-electron Valence Multireference Perturbation Theory, D. Zgid, D. Ghosh, E. Neuscamman, G.K.-L. Chan, J. Chem. Phys., 130(19), 194107 (2009).
 
  • Frontiers in Quantum Systems in Chemistry and Physics, G.K.-L. Chan, J.J. Dorando, D. Ghosh, J. Hachmann, E. Neuscamman, H. Wang, T. Yanai, Prog. Theor. Chem. Phys. (2009).
 
  • Accelerating Convergence in Iterative Solution for Large-scale Complete Active Space Self-consistent-field Calculation, T. Yanai, Y. Kurashige, D. Ghosh, G. K.-L. Chan, Int. J. Quant. Chem., 109(10), 2178 (2009).
 
  • Orbital Optimization in the Density Matrix Renormalization Group, with Application to Polyenes and beta-Carotene, D. Ghosh, J. Hachmann, T. Yanai, G.K.-L. Chan, J. Chem. Phys., 128(14), 144117 (2008).
 
  • An Introduction to the Density Matrix Renormalization group Ansatz in Quantum Chemistry, G.K.-L. Chan, J.J. Dorando, D. Ghosh, J. Hachmann, E. Neuscamman, H. Wang, T. Yanai, Frontiers in Quantum Systems in Chemistry and Physics, 49 (2008)..
 
  • Sorbates in Carbon Nanotubes: Transition from Diffusive to Superdiffusive Motion, S. Y. Bhide, D. Ghosh, S. Yashonath, G. Ananthakrishna, Current Science, 87(7), 971 (2004).
RESEARCH GROUP

 


Project Students Alumni

  • Kartik Pal, 2023-2024, Pune University
  • Aditya Krishnan P, 2024, BS-MS, IACS
  • Monodip Sutradhar, 2024, Summer Project Student, IIT Guwahati
  • Muskan Begam, 2023, Summer Project Student, ISM Dhanbad
  • Bishnu Prasad Rakshit. 2023, BS-MS, IACS
  • Trideep Majumdar, 2022, Scottish Church College
  • Swastik Biswas, 2020, IISER Pune
  • Riddhi Manna,2020, IISER Pune
  • Aniket Mandal, 2018 M.Sc Chemistry IIT, Indore
  • Rajat S Majumdar, 2018 M.Sc Chemistry, IIT Kgp
  • Ajay Khanna (2016), Summer Project Student
  • Kalyani Gadgil (2015 - 2016), Summer Project Student
  • Amol Chandraker (2015), Summer Project Student
  • Diksha Dhawan (2015 - 2017) , Project Student
  • Avani Khadelkar ( 2015 ), Summer Project Student
  • Mukunda Mondal (2015) , Project Student
  • Rahul Chakraborty ( 2015 - 2017 ), JRF
  • Collins Ibeji (2014 - 2015), CV Raman Fellow
  • Baljinder K. Grewal (2014 - 2017 ), PDF
  • Tamal Das (2014- 2015), Project Student


Contact Us

Dr. Debashree Ghosh Office (Centenary building, Second Floor, Room No. - C305, Extn: 1103)

DG Lab (Centenary building, Second Floor, Room No. - C315, Extn: 1460)

 


Alumni

Ph.D

  • Dr. Samik Bose (2014-2020) :           Thesis Title - Polarization in hybrid quantum mechanics/ molecular mechanics methods -Importance and new developments.
  • Dr. Paulami Ghosh (2016-2021) :      Thesis Title - Application and development of quantum chemical methods in biological systems.
  • Dr. Madhumita Rano (2017-2023) :   Thesis Title - Renormalization and machine learning approaches for strongly correlated syatems - development and applications. 
  • Dr. Sumanta K. Ghosh (2018-2023) :Thesis Title - Development of machine learning approaches for strongly correlated systems.  
  • Dr. Koushik Seth (2018-2024):           Thesis Title - Accelerating excited state calculations

Post Docs

  • Dr. Arpita Ghosh (2019-2020)
  • Dr. Rabindra Nath Manna (2022-2023)