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 .
Publications |
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Machine learning matrix product state ansatz for strongly correlated systems, S. K. Ghosh, D. Ghosh*, J. Chem. Phys. (Just Accepted)
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
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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 |
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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). |
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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) |
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Electron attachment to Cytosine: The Role of Water, P. Verma, D.Ghosh, A. K. Dutta*, J. Phys. Chem. A, 125(22), 4683 (2021) |
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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/) |
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Charge Transfer in DHICA eumelanin-like oligomers : Role of hydrogen bonds, A. Choudhury, D. Ghosh*, Chem. Comm., 56, 10481 (2020). |
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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) |
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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). |
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Support Vector Regression-Based Monte Carlo Simulation of Flexible Water Molecules, S. Bose, S. Chakrabarty, D. Ghosh*, ACS Omega, 5(13), 7065 (2020). |
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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 |
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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 |
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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 |
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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 |
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| 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
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
Dr. Debashree Ghosh Office (Centenary building, First Floor, Room No. - C220, Extn: 1103)
DG Lab (Centenary building, Second Floor, Room No. - C315, Extn: 1460)
Ph.D
Post Docs
