Indian Association for the Cultivation of Science

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 click here .


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


Dr. Naomi Karmakar
   Post Doc (2023-)
Ph.D. (IISER, Kolkata)
Singlet Fission in carotenoids
scsnk3042@iacs.res.in
Mr. Koushik Seth

SRF (2018-)
M.Sc. in Physics (IIT Kharagpur)        Machine learning        mcsks@iacs.res.in
Mr. Arpan Choudhury

SRF
Msc in Chemistry, University of Hyderabad
Electronic structure calculation
csac2223@iacs.res.in
Ms. Mandira Dey

SRF (2020- )
M.Sc in Physics ( The University of Burdwan)
Renormalization and tensor product states
mandira.dey2014@gmail.com
Mr. Supriyo Santra

SRF (2020- )
M.Sc in Chemistry (University of Hyderabad )
QM/MM methods in green fluorescent protein
csss2342@iacs.res.in
Mr. Pradipta Dey

JRF (2022-)
M.Sc. in Chemistry (Univ. of Calcutta)
QM/MM
scspd2706@iacs.res.in
Mr. Debroop Pal

JRF (2023-)

BS-MS, Chemistry (Major), IISER Berhampur

Electronic structure theory

scsdp2907@iacs.res.in

 

Mr. Azhar Uddin Mallick

JRF (2023-)

M.Sc., Physics (Jadavpur University)

Machine learning, Quantum Computing​

azharuddin.ju@gmail.com

 

 

 

Ms. Somsuta Ray
JRF (2023-)

M.Sc.,Chemistry, IIEST, Shibpur

Excited state photo processes

scssr3053@iacs.res.in

Mr. Adithya Krishnan P
Project student (2022-)

BS-MS, Chemistry, IACS, Kolkata

Excited state processes

ug19ak2103@iacs.res.in

 

 

 

Ms. Ananya Sinha
Project student (2023-)

Int-PhD, Chemistry, IACS, Kolkata

Machine Learning

scsas2768@iacs.res.in

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

Mr. Kartik Pal

Project student (2023-)

M.Sc.,Chemistry, SPPU, Pune

Photophysics, Machine Learning

kartikpal574@gmail.com 

 



Publication

Publications

Structure prediction from spectra amidst structural heterogenity in melanin, A. Choudhury, R. Ramakrishnan, D. Ghosh*, Chem Commun, 2024. 

 

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)

 

Computational aspects towards understanding the photoprocesses in eumelanin, D. Ghosh*, WIRES: Computational Molecular Science, 2020,11, e1505 (Highlighted in advanced science news https://www.advancedsciencenews.com/skin-pigment-properties-and-the-importance-of-heterogeneity/)

 

Charge Transfer in DHICA eumelanin-like oligomers : Role of hydrogen bonds, A. Choudhury, D. Ghosh*, Chem. Comm., 56, 10481 (2020). 

 

Comprehending the quadrupole bonding conundrum in C2 from Excited state potential energy curves, I. Bhattacharjee, D. Ghosh*, A. Paul*, Chemical Science, 11, 7009 (2020). (ChemSci Pick of the week, Hot articles 2020, covered in Chemistry world https://www.chemistryworld.com/news/excited-state-potential-energy-curves-reignite-diatomic-carbons-bond-order-conundrum/4012109.article)

 

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).

 

Charge Transfer in DHICA eumelanin-like oligomers : Role of hydrogen bonds, A. Choudhury, D. Ghosh*, Chem. Comm., 56, 10481 (2020). 


Comprehending the quadrupole bonding conundrum in C2 from Excited state potential energy curves, I. Bhattacharjee, D. Ghosh*, A. Paul*, Chemical Science, 11, 7009 (2020). (ChemSci Pick of the week, Hot articles 2020, covered in Chemistry world https://www.chemistryworld.com/news/excited-state-potential-energy-curves-reignite-diatomic-carbons-bond-order-conundrum/4012109.article)


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


< color: rgba(0, 0, 0, 0.75);> 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


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).
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

  • Bishnu Prasad Rakshit. 2023, 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, First 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.  

Post Docs

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