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A
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.
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.
C
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.
E
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.
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.
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. 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.
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.
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.
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.
F
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.
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.
H
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.
I
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.
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.
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.
M
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.
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.
N
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.
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.
O
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.
P
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.
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.
S
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.
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.
T
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.
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.
U
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.
V
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.
W
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.