biblio

Found 32 results
Filters: Author is Ghosh, Debashree  [Clear All Filters]
2008
G. Kin- Lic Chan, Dorando, J. J., Ghosh, D., Hachmann, J., Neuscamman, E., Wang, H., and Yanai, T., “Introduction to the density matrix renormalization group ansatz in quantum chemistry”, Frontiers in Quantum Systems in Chemistry and Physics, vol. 18, pp. 49-65, 2008.
D. Ghosh, Hachmann, J., Yanai, T., and Chan, G. Kin- Lic, “Orbital optimization in the density matrix renormalization group, with applications to polyenes and ss-carotene”, Journal of Chemical Physics, vol. 128, no. 14, 2008.
2009
T. Yanai, Kurashige, Y., Ghosh, D., and Chan, G. Kin- Lic, “Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations”, International Journal of Quantum Chemistry, vol. 109, no. 10, pp. 2178-2190, 2009.
D. Zgid, Ghosh, D., Neuscamman, E., and Chan, G. Kin- Lic, “Study of cumulant approximations to n-electron valence multireference perturbation theory”, Journal of Chemical Physics, vol. 130, no. 19, p. Article Number: 194107, 2009.
2010
D. Ghosh, Kosenkov, D., Vanovschi, V., Williams, C. F., Herbert, J. M., Gordon, M. S., Schmidt, M. W., Slipchenko, L. V., and Krylov, A. I., “Non-covalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers”, Journal of Physical Chemistry A, vol. 114, no. 48, 2010.
2011
K. M. Solntsev, Ghosh, D., Amador, A., Josowicz, M., and Krylov, A. I., “Correction to what drives the redox properties of model green fluorescence protein chromophores?”, Journal of Physical Chemistry Letters, vol. 2, no. 21, pp. 2695–2695, 2011.
D. Ghosh, Isayev, O., Slipchenko, L. V., and Krylov, A. I., “Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk”, Journal of Physical Chemistry A, vol. 115, no. 23, pp. 6028-6038, 2011.
K. M. Solntsev, Ghosh, D., Amador, A., Josowicz, M., and Krylov, A. I., “What drives the redox properties of model green fluorescence protein chromophores?”, Journal of Physical Chemistry Letters, vol. 2, no. 21, 2011.
2012
D. Ghosh, Roy, A., Seidel, R., Winter, B., Bradforth, S., and Krylov, A. I., “First-principle protocol for calculating ionization energies and redox potentials of solvatedmolecules and ions: theory and application to aqueous phenol and phenolate”, Journal of Physical Chemistry B, vol. 116, no. 24, pp. 7269-7280, 2012.
D. Ghosh, Acharya, A., Tiwari, S. C., and Krylov, A. I., “Toward understanding the redox properties of model chromophores from the greenfluorescent protein family: an interplay between conjugation, resonance stabilization, and solvent effects”, Journal of Physical Chemistry B, vol. 116, no. 41, pp. 12398-12405, 2012.
D. Ghosh, Golan, A., Takahashi, L. K., Krylov, A. I., and Ahmed, M., “VUV Photoionization and Ab initio determination of the ionization energy of a gas-phasesugar (deoxyribose)”, Journal of Physical , vol. 3, no. 1, pp. 97-101, 2012.
2013
D. Ghosh, Kosenkov, D., Vanovschi, V., Flick, J., Kaliman, I., Shao, Y., Gilbert, A. T. B., Krylov, A. I., and Slipchenko, L. V., “Effective fragment potential method in Q-CHEM: a guide for users and developers”, Journal of Computational Chemistry, vol. 34, no. 12, pp. 1060-1070, 2013.
A. Kumar Dutta, Pal, S., and Ghosh, D., “Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods”, Journal of Chemical Physics, vol. 139, no. 12, p. 124116, 2013.
2014
A. Dey, Mondal, S. Islam, Sen, S., Ghosh, D., and G. Patwari, N., “Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes”, Physical Chemistry Chemical Physics, vol. 16, no. 46, pp. 25247-25250, 2014.
T. Das and Ghosh, D., “Ionization-induced tautomerization in cytosine and effect of solvation”, Journal of Physical Chemistry A, vol. 118, no. 28, pp. 5323-5332, 2014.
D. Ghosh, “Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method”, Journal of Chemical Physics, vol. 140, no. 9, p. 094101, 2014.
2015
Y. Shao, Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., and Ghosh, D., “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package”, Molecular Physics, vol. 113, no. 2, pp. 184-215, 2015.
M. Mandal, Das, T., Grewal, B. K., and Ghosh, D., “Feasibility of ionization-mediated pathway for ultraviolet-induced melanin damage”, Journal of Physical Chemistry B, vol. 119, no. 42, pp. 13288-13293, 2015.
C. U. Ibeji and Ghosh, D., “Singlet-triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin-flip methods”, Physical Chemistry Chemical Physics, vol. 17, no. 15, pp. 9849-9856, 2015.
S. Islam Mondal, Dey, A., Sen, S., G. Patwari, N., and Ghosh, D., “Spectroscopic and ab initio investigation of 2,6-difluorophenylacetylene-amine complexes: coexistence of C-H center dot center dot center dot N and lone-pair center dot center dot center dot pi complexes and intermolecular coulombic decay”, Physical Chemistry Chemical Physics, vol. 17, no. 1, pp. 434-443, 2015.
2016
R. Chakraborty and Ghosh, D., “Effect of sequence on the ionization of guanine in DNA”, Physical Chemistry Chemical Physics, vol. 18, no. 9, pp. 6526-6533, 2016.
S. Bose, Chakrabarty, S., and Ghosh, D., “Effect of solvation on electron detachment and excitation energies of a green fluorescent protein chromophore variant”, Journal of Physical Chemistry B, vol. 120, no. 19, pp. 4410-4420, 2016.
A. Ghodbane, W. Fellows, B., Bright, J. R., Ghosh, D., Saffon, N., Tolbert, L. M., Fery-Forgues, S., and Solntsev, K. M., “Effects of the benzoxazole group on green fluorescent protein chromophore crystal structure and solid state photophysics”, Journal of Materials Chemistry C, vol. 4, no. 14, pp. 2793-2801, 2016.
P. Kumar Gurunathan, Acharya, A., Ghosh, D., Kosenkov, D., Kaliman, I., Shao, Y., Krylov, A. I., and Slipchenko, L. V., “Extension of the effective fragment potential method to macromolecules”, Journal of Physical Chemistry B, vol. 120, no. 27, pp. 6562-6574, 2016.
B. Grewal and Ghosh, D., “Theoretical study of the ground and excited state tautomersim in curcumin using DFT based methods”, Abstracts of Papers of the American Chemical Society, vol. 252, 2016.
2017
S. Bose, Chakrabarty, S., and Ghosh, D., “Electrostatic origin of the red solvatochromic shift of DFHBDI in RNA spinach”, Journal of Physical Chemistry B, vol. 121, no. 18, pp. 4790-4798, 2017.
D. Ghosh, “Hybrid equation-of-motion coupled-cluster/effective fragment potential method: a route toward understanding photoprocesses in the condensed phase”, Journal of Physical Chemistry A, vol. 121, no. 4, pp. 741-752, 2017.
S. Bose and Ghosh, D., “Interaction energy driven biased sampling technique: a faster route to ionization spectra in condensed phase”, Journal of Computational Chemistry, vol. 38, no. 36, pp. 2248-2257, 2017.
D. Ghosh, “Multiscale modelling: hybrid quantum mechanics/molecular mechanics as an example and some recent developments”, Current Science, vol. 112 , no. 7 , pp. 1455-1462, 2017.
K. K. Mishra, Singh, S. K., Ghosh, P., Ghosh, D., and Das, A., “Nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations”, Physical chemistry Chemical physics, vol. 19, no. 35, pp. 24179-24187, 2017.
S. Yadav, Sangtani, E., Dhawan, D., Gonnade, R. G., Ghosh, D., and Sen, S. S., “Unprecedented solvent induced inter-conversion between monomeric and dimeric silylene-zinc iodide adducts”, Dalton Transaction , vol. 46, no. 34, 2017.
2018
S. Bose, Dhawan, D., Nandi, S., Sarkar, R. Rup, and Ghosh, D., “Machine learning prediction of interaction energies in rigid water clusters”, Physical Chemistry Chemical Physics , vol. 20, no. 35, pp. 22987-22996, 2018.