Research Group Publications

  • R. Chakraborty, P. Ghosh And D. Ghosh*, Evolutionary Algorithm Based Configuration Interaction Approach, Int. J. Quant. Chem., , (2017), DOI:10.1002/qua.25509.
  • K. K. Mishra, S. K. Singh, P. Ghosh, D. Ghosh* And A. Das*, The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations, Phys. Chem. Chem. Phys., , (2017), DOI:10.1039/c7cp05265k.
  • S. Yadav, E. Sangtani, D. Dhawan, R. G. Gonnade, D. Ghosh* And S. S. Sen*, Unprecedented solvent induced inter-conversion between monomeric and dimeric silylene–zinc iodide adducts, Dalton Trans., , (2017), DOI:10.1039/C7DT01823A.
  • R. Chakraborty, S. Bose And D. Ghosh*, Effect of Solvation on the Ionization of Guanine Nucleotide: A Hybrid QM/EFP Study, J. Comput. Chem., , (2017), DOI:10.1002/jcc.24913.
  • 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*, Electrostatic Origin of the Red Solvatochromic Shift of DFHBDI in RNA Spinach, J. Phys. Chem. B., , (2017), DOI:10.1021/acs.jpcb.7b02445.
  • D. Ghosh, Multiscale modelling: hybrid quantum mechanics/molecular mechanics as an example and some recent developments, Current Science., 112(7), 1455 - 1462 (2017).
  • 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
  • P. Gurunathan, A. Acharya, D. Ghosh, D. Kosenkov, I. Kaliman, Y. Shao, A. I. Krylov And L. V. Slipchenko, The Extension of the Effective Fragment Potential Method to Macromolecules, J. Phys. Chem. B., 120(27), 6562 - 6574 (2016).
  • A. Ghodbane, W. B. Fellows, J. R. Bright, D. Ghosh, N. Saffon, L. M. Tolbert, S. Fery-Forgues And K. M. Solntsev, Effects of the Benzoxazole Group on Green Fluorescent Protein Chromophore Crystal Structure and Solid State Photophysics, J. Materials Chem. C., 4, 2793 - 2801 (2016).
    Selected as : J Materials Chem C Hot papers
  • 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.
  • R. Chakraborty And D. Ghosh*, Effect of sequence on the ionization of guanine in DNA, Phys. Chem. Chem. Phys., 18, 6526 - 6533 (2016), DOI:10.1039/C5CP07804K.
  • 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.
  • C. U. Ibeji And D. Ghosh*, Singlet triplet gaps in polyacenes : a delicate balance between dynamic and static correlation investigated by spin flip methods, Phys. Chem. Chem. Phys., 17, 9849 - 9856 (2015), DOI:10.1039/C5CP00214A.
  • S. I. Mondal, A. Dey, S. Sen, G. Naresh Patwari* And D. Ghosh* , Spectroscopic and Ab-Initio Investigation of 2,6-Difluorophenylacetylene-Amine Complexes: Coexistence of C–H--N and Lone-pair--pi Complexes and Intermolecular Columbic Decay, Phys. Chem. Chem. Phys., 17, 434 - 443 (2015), DOI:10.1039/C4CP03445G.
  • Y. Shao, Z. Gan, E. Epifanovsky, A.T.B. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kus, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L. Woodcock III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguires, B. Austin, G.J.O. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A. DiStasio Jr., H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W.D. Hanson-Heine, P.H.P. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Laog, A. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, C.M. Oana, R. Olivares-Amaya, J.A. Parkhill, T.M. Perrine, R. Peverati, P.A. Pieniazek, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, N. Sergueev, S.M. Sharada, S. Sharmaa, D.W. Small, A. Sodt, T. Stein, D. Stuck, Y.-C. Su, A.J.W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, V. Vanovschi, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhou, B.R. Brooks, G.K.L. Chan, D.M. Chipman, C.J. Cramer, W.A. Goddard III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F. Schaefer III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W.Z. Liang, C. Ochsenfeld, V.A. Rassolov, L.V. Slipchenko, J.E. Subotnik, T. Van Voorhis, J.M. Herbert, A.I. Krylov, P.M.W. Gill And M. Head-Gordon, Advances in molecular quantum chemistry contained in the Q-Chem 4 program package, Mol. Phys., 113, 184 - 215 (2015), DOI:10.1080/00268976.2014.952696.
    Q-Chem 4.2 paper with > 150 authors.
  • A. Dey, S. I. Mondal, S. Sen, D. Ghosh* And G Naresh Patwari* , Electrostatics Determine Vibrational Frequency Shifts in Hydrogen Bonded Complexes!, Phys. Chem. Chem. Phys., 16, 25247 - 25250 (2014), DOI:10.1039/C4CP04617J.
  • 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*, Perturbative approximation to hybrid equation of motion coupled cluster / effective fragment potential method, J. Chem. Phys., 140, 094101 (2014).
  • 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, 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).
  • 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, 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. Acharya, S. C. Tiwari And A. I. Krylov, Towards understanding the redox properties of model chromophores from the green fluorescent protein family: An interplay between conjugation, resonance stabilization, and solvent effects, J. Phys. Chem. B ., 116 (41) , 12398 - 12405 (2012).
  • K. Solnsev, D. Ghosh, A. Amador, M. Josowicz, A. I. Krylov, Correction to What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores?, J. Phys. Chem. Lett., 2, 2695 - 2695 (2011).
  • K. Solnsev, D. Ghosh, A. Amador, M. Josowicz, A. I. Krylov,, What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores?, J. Phys. Chem. Lett., 2, 2593 - 2597 (2011).
  • D. Ghosh, O. Isayev, L. V. Slipchenko, A. I. Krylov,, The Effect of Solvation on Vertical Ionization Energy of Thymine: from Microhydration to Bulk, J. Phys. Chem. A., 115, 6028 - 6038 (2011).
  • D. Ghosh, D. Kosenkov, V. Vanovschi, C. Williams, J. Herbert, M. Gordon, M. Schmidt, L. V. Slipchenko, A. I. Krylov,, Non-covalent Interactions in Large Systems Described by the Effective Fragment Potential Method, J. Phys. Chem. A., 114, 12739 - 12754 (2010).
  • T. Yanai, Y. Kurashige, D. Ghosh, G. K.-L. Chan, , Accelerating Convergence in Iterative Solution for Large Complete Active Space Self-consistent Field, Int. J. Quant. Chem., 109, 2178 - 2190 (2009).
  • D. Zgid, D. Ghosh, E. Neuscamman, G. K.-L. Chan, , A Study of Cumulant Approximations to N-electron Valence Multireference Perturbation Theory, J. Chem. Phys., 130, 194107 (2009).
  • 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).
  • G. K.-L. Chan, J. J. Dorando, D. Ghosh, J. Hachmann, E. Neuscamman, H. Wang, T. Yanai,, An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry, Prog. Theor. Chem. And Phys., 18, 49 - 65 (2008).
  • S. Bhide, D. Ghosh, S. Yashonath, G. Ananthakrishna, , Sorbates in Carbon Nanotubes: Transition from Diffusive to Super-diffusive Motion, Curr. Sci., 87, 971 (2004).
  • D. Ghosh, Advances and Applications of Static and Dynamic Correlation Methods in Ab-initio Quantum Chemistry, , (0000).
    Doctoral dissertation