Welcome to Homepage of Debashree Ghosh

Publications

• A first-principle protocol for calculating ionization energies and redox potential of solvated molecules and ions: Theory and application to aqueous phenol and phenolate
D. Ghosh, A.I. Krylov (in prep)
• A VUV photoionization and theoretical determination of the ionization energy of a gas phase sugar (deoxyribose)
D. Ghosh, A. Golan, L. Takahashi, A.I. Krylov, M.Ahmed, J. Phys. Chem. Lett. , (submitted)
• Correction to What Drives the Redox Properties of Model Green Fluorescence Protein Chromophores?
K. Solntsev, D. Ghosh, A. Amador, M. Josowicz, A. I. Krylov, J. Phys. Chem. Lett. , 2, 2695 (2011).
• What drives redox properties of model green fluorescence protein chromophores?
K. Solntsev, D. Ghosh, A. Amador, M. Josowicz, A.I. Krylov,J. Phys. Chem. Lett, 2, 2593 (2011).
• Can modern Density functional theory (DFT) describe vertical ionization of thymine in water?
O. Isayev, D. Ghosh, C. Crespo-Hernandez, A.I. Krylov, (in prep)
• The effect of solvation on vertical ionization energy of thymine: From microhydration to bulk
D. Ghosh, O. Isayev, L.V. Slipchenko, A.I. Krylov, J. Phys. Chem. A, 115, 6028 (2011)
• Non-covalent interactions in large systems described by the effective fragment potential method
D. Ghosh, D. Kosenkov, V. Vanovschi, C. Williams, J. Herbert, M. Gordon, M. Schmidt, L. Slipchenko, A.I. Krylov, J. Phys. Chem. A, 114, 12739 (2010)
• Canonical transformation theory and orbital optimized density matrix renormalization group applied to carotenoids
D. Ghosh, T. Yanai, G. K.-L. Chan (in prep)
• Canonical transformation theory: application to low-lying excited states of conjugated polyenes
D. Ghosh, E. Neuscamman, T. Yanai, G. K.-L. Chan, J. Chem. Theor. Comput. (submitted)
• Accelerating convergence in iterative solution for large complete active space self-consistent field
T. Yanai, Y. Kurashige, D. Ghosh, G. K.-L. Chan, Int. J. Quant. Chem. 2009, 109 (10), 2178
• A study of cumulant approximation to n-electron valence multireference perturbation theory
D. Zgid, D. Ghosh, E. Neuscamman, G. K.-L. Chan, J. Chem. Phys. 2009, 130 (19), 194107
• Orbital Optimization in the Density Matrix Renormalization Group, with applications to polyenes and beta-carotene
D. Ghosh, J. Hachmann, T. Yanai, G. K.-L. Chan, J. Chem. Phys. 2008, 128 (14), 144117
• 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, Prog. Theor. Chem. and Phys., 18, 49 (2008)
• Sorbates in carbon nanotubes: Transition from diffusive to superdiffusive motion
S. Bhide, D. Ghosh, S. Yashonath, G. Ananthakrishna, Curr. Sci. 2004, 87 (7), 971
• Diffusive and superdiffusive motion of sorbates in carbon nanutubes
S. Bhide, D. Ghosh, S. Yashonath, G. Ananthakrishna, arXiv:cond-mat/0407723v1