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Debashree Ghosh
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
30442015
Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
D Ghosh, J Hachmann, T Yanai, GK Chan
The Journal of chemical physics 128 (14), 144117-144117-14, 2008
3762008
First-principle protocol for calculating ionization energies and redox potentials of solvated molecules and ions: Theory and application to aqueous phenol and phenolate
D Ghosh, A Roy, R Seidel, B Winter, S Bradforth, AI Krylov
The Journal of Physical Chemistry B 116 (24), 7269-7280, 2012
1372012
Noncovalent interactions in extended systems described by the effective fragment potential method: Theory and application to nucleobase oligomers
D Ghosh, D Kosenkov, V Vanovschi, CF Williams, JM Herbert, MS Gordon, ...
The Journal of Physical Chemistry A 114 (48), 12739-12754, 2010
1332010
Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk
D Ghosh, O Isayev, LV Slipchenko, AI Krylov
The Journal of Physical Chemistry A 115 (23), 6028-6038, 2011
1182011
This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
B. Austin, GJO Beran, YA Bernard, E. Berquist, K. Brandhorst, KB Bravaya, ST …, 2015
116*2015
Accelerating convergence in iterative solution for large‐scale complete active space self‐consistent‐field calculations
T Yanai, Y Kurashige, D Ghosh, GK Chan
International Journal of Quantum Chemistry 109 (10), 2178-2190, 2009
1002009
An introduction to the density matrix renormalization group ansatz in quantum chemistry
GKL Chan, JJ Dorando, D Ghosh, J Hachmann, E Neuscamman, H Wang, ...
Frontiers in Quantum Systems in Chemistry and Physics, 49-65, 2008
962008
Extension of the effective fragment potential method to macromolecules
PK Gurunathan, A Acharya, D Ghosh, D Kosenkov, I Kaliman, Y Shao, ...
The Journal of Physical Chemistry B 120 (27), 6562-6574, 2016
922016
A study of cumulant approximations to n-electron valence multireference perturbation theory
D Zgid, D Ghosh, E Neuscamman, GK Chan
The Journal of chemical physics 130 (19), 2009
892009
Singlet–triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin–flip methods
CU Ibeji, D Ghosh
Physical Chemistry Chemical Physics 17 (15), 9849-9856, 2015
722015
Frontiers in Quantum Systems in Chemistry and Physics
GKL Chan, JJ Dorando, D Ghosh, J Hachmann, E Neuscamman, H Wang, ...
Springer, New York, 2009
64*2009
Effective fragment potential method in Q‐CHEM: A guide for users and developers
D Ghosh, D Kosenkov, V Vanovschi, J Flick, I Kaliman, Y Shao, ...
Journal of computational chemistry 34 (12), 1060-1070, 2013
562013
The nature of selenium hydrogen bonding: gas phase spectroscopy and quantum chemistry calculations
KK Mishra, SK Singh, P Ghosh, D Ghosh, A Das
Physical Chemistry Chemical Physics, 2017
532017
A VUV photoionization and ab initio determination of the ionization energy of a gas-phase sugar (deoxyribose)
D Ghosh, A Golan, LK Takahashi, AI Krylov, M Ahmed
The journal of physical chemistry letters 3 (1), 97-101, 2012
522012
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Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Chem. Soc. Rev 44, 291-304, 2015
422015
Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods
AK Dutta, S Pal, D Ghosh
The Journal of Chemical Physics 139 (12), 2013
342013
Hybrid equation-of-motion coupled-cluster/effective fragment potential method: A route toward understanding photoprocesses in the condensed phase
D Ghosh
The Journal of Physical Chemistry A 121 (4), 741-752, 2017
322017
Electrostatics determine vibrational frequency shifts in hydrogen bonded complexes
A Dey, SI Mondal, S Sen, D Ghosh, GN Patwari
Physical Chemistry Chemical Physics 16 (46), 25247-25250, 2014
322014
Effect of solvation on electron detachment and excitation energies of a green fluorescent protein chromophore variant
S Bose, S Chakrabarty, D Ghosh
The Journal of Physical Chemistry B 120 (19), 4410-4420, 2016
272016
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