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Debashree Ghosh, Ph.D. - Publications

Affiliations: 
2012-2017 Physical Chemistry National Chemical Laboratory, Pune, India 
 2017- IACS Kolkata 
Area:
Quantum chemistry
Website:
https://debashreeghosh.wixsite.com/dglab/debashree
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47 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Dey M, Ghosh D. Machine Learning the Quantum Mechanical Wave Function. The Journal of Physical Chemistry. A. 127: 9159-9166. PMID 37906959 DOI: 10.1021/acs.jpca.3c05322  0.562
2023 Rano M, Ghosh D. Efficient Machine Learning Configuration Interaction for Bond Breaking Problems. The Journal of Physical Chemistry. A. 127: 3705-3713. PMID 37061944 DOI: 10.1021/acs.jpca.2c09103  0.773
2023 Ghosh SK, Ghosh D. Machine learning matrix product state ansatz for strongly correlated systems. The Journal of Chemical Physics. 158: 064108. PMID 36792489 DOI: 10.1063/5.0133399  0.659
2023 Seth K, Ghosh D. Active Learning Assisted MCCI to Target Spin States. Journal of Chemical Theory and Computation. PMID 36607601 DOI: 10.1021/acs.jctc.2c00935  0.617
2022 Dey M, Ghosh D. Curious Case of Singlet Triplet Gaps in Nonlinear Polyaromatic Hydrocarbons. The Journal of Physical Chemistry Letters. 13: 11795-11800. PMID 36516993 DOI: 10.1021/acs.jpclett.2c03170  0.595
2022 Santra S, Ray J, Ghosh D. Mechanism of Singlet Fission in Carotenoids from a Polyene Model System. The Journal of Physical Chemistry Letters. 13: 6800-6805. PMID 35856845 DOI: 10.1021/acs.jpclett.2c02000  0.535
2022 Ghosh P, Nandy T, Singh PC, Ghosh D. Substitution enables significant new decay channels for a non-canonical amino acid. Physical Chemistry Chemical Physics : Pccp. 24: 17695-17702. PMID 35838114 DOI: 10.1039/d2cp00465h  0.571
2021 Gupta A, Chakraborty S, Ghosh D, Ramakrishnan R. Data-driven modeling of S → S excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design. The Journal of Chemical Physics. 155: 244102. PMID 34972385 DOI: 10.1063/5.0076787  0.306
2021 Ghosh P, Ghosh A, Ghosh D. Radiationless Decay Processes of an Unnatural DNA Base: Pyrrole 2-Carbaldehyde. The Journal of Physical Chemistry. A. PMID 34133168 DOI: 10.1021/acs.jpca.1c03875  0.576
2021 Ghosh SK, Rano M, Ghosh D. Configuration interaction trained by neural networks: Application to model polyaromatic hydrocarbons. The Journal of Chemical Physics. 154: 094117. PMID 33685176 DOI: 10.1063/5.0040785  0.76
2021 Ghosh P, Ghosh D. Effect of Dimerization on the Nonradiative Processes of Eumelanin Monomer. The Journal of Physical Chemistry. B. PMID 33410319 DOI: 10.1021/acs.jpcb.0c10555  0.561
2020 Choudhury A, Ghosh D. Charge transfer in DHICA eumelanin-like oligomers: role of hydrogen bonds. Chemical Communications (Cambridge, England). PMID 32766667 DOI: 10.1039/D0Cc04702C  0.583
2020 Bose S, Chakrabarty S, Ghosh D. Support Vector Regression-Based Monte Carlo Simulation of Flexible Water Clusters. Acs Omega. 5: 7065-7073. PMID 32280847 DOI: 10.1021/acsomega.9b02968  0.619
2019 Rano M, Ghosh SK, Ghosh D. In the quest for a stable triplet state in small polyaromatic hydrocarbons: an tool for rational design and prediction. Chemical Science. 10: 9270-9276. PMID 32055312 DOI: 10.1039/C9Sc02414J  0.75
2019 Ghosh P, Ghosh D. Effect of microsolvation on the non-radiative decay of the eumelanin monomer. Physical Chemistry Chemical Physics : Pccp. PMID 31750470 DOI: 10.1039/C9Cp05166J  0.548
2019 Ghosh P, Ghosh D. Non-radiative decay of an eumelanin monomer: to be or not to be planar. Physical Chemistry Chemical Physics : Pccp. PMID 30855063 DOI: 10.1039/C9Cp00246D  0.572
2018 Bose S, Dhawan D, Nandi S, Sarkar RR, Ghosh D. Machine learning prediction of interaction energies in rigid water clusters. Physical Chemistry Chemical Physics : Pccp. PMID 30156235 DOI: 10.1039/c8cp03138j  0.641
2017 Chakraborty R, Bose S, Ghosh D. Effect of solvation on the ionization of guanine nucleotide: A hybrid QM/EFP study. Journal of Computational Chemistry. PMID 28856705 DOI: 10.1002/Jcc.24913  0.666
2017 Mishra KK, Singh SK, Ghosh P, Ghosh D, Das A. The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations. Physical Chemistry Chemical Physics : Pccp. PMID 28840208 DOI: 10.1039/C7Cp05265K  0.626
2017 Bose S, Ghosh D. An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase. Journal of Computational Chemistry. PMID 28762244 DOI: 10.1002/Jcc.24875  0.615
2017 Ghosh P, Ghosh D. Elucidating the Photoprotection Mechanism of Eumelanin Monomers. The Journal of Physical Chemistry. B. PMID 28570058 DOI: 10.1021/Acs.Jpcb.7B05123  0.616
2017 Bose S, Chakrabarty S, Ghosh D. Electrostatic Origin of Red Solvatochromic Shift of DFHBDI in RNA Spinach. The Journal of Physical Chemistry. B. PMID 28437617 DOI: 10.1021/Acs.Jpcb.7B02445  0.607
2017 Ghosh D. Multiscale Modelling:Hybrid Quantum Mechanics/Molecular Mechanics as an Example and some Recent Developments Current Science. 112: 1455-1462. DOI: 10.18520/Cs/V112/I07/1455-1462  0.419
2016 Ghosh D. Hybrid Equation-of-Motion Coupled-Cluster/Effective Fragment Potential Method: A Route toward Understanding Photoprocesses in the Condensed Phase. The Journal of Physical Chemistry. A. PMID 27797500 DOI: 10.1021/Acs.Jpca.6B08263  0.458
2016 Gurunathan PK, Acharya A, Ghosh D, Kosenkov D, Kaliman I, Shao Y, Krylov AI, Slipchenko LV. The Extension of the Effective Fragment Potential Method to Macromolecules. The Journal of Physical Chemistry. B. PMID 27314461 DOI: 10.1021/Acs.Jpcb.6B04166  0.782
2016 Bose S, Chakrabarty S, Ghosh D. Effect of Solvation on Electron Detachment and Excitation Energies of a GFP Chromophore Variant. The Journal of Physical Chemistry. B. PMID 27116477 DOI: 10.1021/Acs.Jpcb.6B03723  0.67
2016 Chakraborty R, Ghosh D. The effect of sequence on the ionization of guanine in DNA. Physical Chemistry Chemical Physics : Pccp. PMID 26864778 DOI: 10.1039/C5Cp07804K  0.398
2015 Mandal M, Das T, Grewal BK, Ghosh D. Feasibility of Ionization Mediated Pathway for UV-Induced Melanin Damage. The Journal of Physical Chemistry. B. PMID 26441161 DOI: 10.1021/Acs.Jpcb.5B08750  0.33
2015 Ibeji CU, Ghosh D. Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods. Physical Chemistry Chemical Physics : Pccp. 17: 9849-56. PMID 25779893 DOI: 10.1039/C5Cp00214A  0.422
2015 Mondal SI, Dey A, Sen S, Patwari GN, Ghosh D. Spectroscopic and ab initio investigation of 2,6-difluorophenylacetylene-amine complexes: coexistence of C-H···N and lone-pair···π complexes and intermolecular coulombic decay. Physical Chemistry Chemical Physics : Pccp. 17: 434-43. PMID 25407433 DOI: 10.1039/C4Cp03445G  0.356
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  0.696
2014 Dey A, Mondal SI, Sen S, Ghosh D, Patwari GN. Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes. Physical Chemistry Chemical Physics : Pccp. 16: 25247-50. PMID 25354222 DOI: 10.1039/C4Cp04617J  0.34
2014 Das T, Ghosh D. Ionization-induced tautomerization in cytosine and effect of solvation. The Journal of Physical Chemistry. A. 118: 5323-32. PMID 24955479 DOI: 10.1021/Jp503947D  0.433
2014 Ghosh D. Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method. The Journal of Chemical Physics. 140: 094101. PMID 24606347 DOI: 10.1063/1.4866838  0.442
2013 Dutta AK, Pal S, Ghosh D. Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods. The Journal of Chemical Physics. 139: 124116. PMID 24089759 DOI: 10.1063/1.4821936  0.38
2013 Ghosh D, Kosenkov D, Vanovschi V, Flick J, Kaliman I, Shao Y, Gilbert AT, Krylov AI, Slipchenko LV. Effective fragment potential method in Q-CHEM: a guide for users and developers. Journal of Computational Chemistry. 34: 1060-70. PMID 23319180 DOI: 10.1002/Jcc.23223  0.741
2012 Ghosh D, Golan A, Takahashi LK, Krylov AI, Ahmed M. A VUV Photoionization and Ab Initio Determination of the Ionization Energy of a Gas-Phase Sugar (Deoxyribose). The Journal of Physical Chemistry Letters. 3: 97-101. PMID 26701259 DOI: 10.1021/Jz201446R  0.578
2012 Ghosh D, Acharya A, Tiwari SC, Krylov AI. Toward understanding the redox properties of model chromophores from the green fluorescent protein family: an interplay between conjugation, resonance stabilization, and solvent effects. The Journal of Physical Chemistry. B. 116: 12398-405. PMID 22978512 DOI: 10.1021/Jp305022T  0.708
2012 Ghosh D, Roy A, Seidel R, Winter B, Bradforth S, Krylov AI. First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: theory and application to aqueous phenol and phenolate. The Journal of Physical Chemistry. B. 116: 7269-80. PMID 22497288 DOI: 10.1021/Jp301925K  0.583
2012 Ghosh D, Golan A, Takahashi LK, Krylov AI, Ahmed M. A VUV photoionization and ab initio determination of the ionization energy of a gas-phase sugar (deoxyribose) Journal of Physical Chemistry Letters. 3: 97-101. DOI: 10.1021/jz201446r  0.45
2011 Ghosh D, Isayev O, Slipchenko LV, Krylov AI. Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk. The Journal of Physical Chemistry. A. 115: 6028-38. PMID 21500795 DOI: 10.1021/Jp110438C  0.728
2011 Solntsev KM, Ghosh D, Amador A, Josowicz M, Krylov AI. Correction to What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores Journal of Physical Chemistry Letters. 2: 2695-2695. DOI: 10.1021/Jz201353V  0.479
2011 Solntsev KM, Ghosh D, Amador A, Josowicz M, Krylov AI. What drives the redox properties of model green fluorescence protein chromophores? Journal of Physical Chemistry Letters. 2: 2593-2597. DOI: 10.1021/Jz2011397  0.546
2010 Ghosh D, Kosenkov D, Vanovschi V, Williams CF, Herbert JM, Gordon MS, Schmidt MW, Slipchenko LV, Krylov AI. Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. The Journal of Physical Chemistry. A. 114: 12739-54. PMID 21067134 DOI: 10.1021/Jp107557P  0.774
2009 Zgid D, Ghosh D, Neuscamman E, Chan GK. A study of cumulant approximations to n-electron valence multireference perturbation theory. The Journal of Chemical Physics. 130: 194107. PMID 19466821 DOI: 10.1063/1.3132922  0.74
2009 Yanai T, Kurashige Y, Ghosh D, Chan GKL. Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations International Journal of Quantum Chemistry. 109: 2178-2190. DOI: 10.1002/Qua.22099  0.347
2008 Ghosh D, Hachmann J, Yanai T, Chan GK. Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene. The Journal of Chemical Physics. 128: 144117. PMID 18412433 DOI: 10.1063/1.2883976  0.737
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