abdul rehaman moughal shahi
abdul rehaman moughal shahi
Assistant Professor, Osmania University
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The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
P Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi
The Journal of chemical physics 128 (20), 204109, 2008
Multiconfigurational second-order perturbation theory restricted active space (raspt2) method for electronic excited states: A benchmark study
V Sauri, L Serrano-Andrs, ARM Shahi, L Gagliardi, S Vancoillie, ...
Journal of Chemical Theory and Computation 7 (1), 153-168, 2010
Decrypting Cryptochrome: Revealing the Molecular Identity of the Photoactivation Reaction
IA Solov’yov, T Domratcheva, AR Moughal Shahi, K Schulten
Journal of the American Chemical Society 134 (43), 18046-18052, 2012
Self-sorting chiral subcomponent rearrangement during crystallization
M Hutin, CJ Cramer, L Gagliardi, ARM Shahi, G Bernardinelli, R Cerny, ...
Journal of the American Chemical Society 129 (28), 8774-8780, 2007
Ionization Energies for the Actinide Mono-and Dioxides Series, from Th to Cm: Theory versus Experiment
I Infante, A Kovacs, GL Macchia, ARM Shahi, JK Gibson, L Gagliardi
The Journal of Physical Chemistry A 114 (19), 6007-6015, 2010
Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes
CJ Cramer, JR Gour, A Kinal, M Wloch, P Piecuch, AR Moughal Shahi, ...
The Journal of Physical Chemistry A 112 (16), 3754-3767, 2008
Quantifying aromaticity at the molecular and supramolecular limits: Comparing homonuclear, heteronuclear, and H-bonded systems
A Rehaman, A Datta, SS Mallajosyula, SK Pati
Journal of Chemical Theory and Computation 2 (1), 30-36, 2006
Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons
ARM Shahi, CJ Cramer, L Gagliardi
Physical Chemistry Chemical Physics 11 (46), 10964-10972, 2009
Helicate extension as a route to molecular wires
D Schultz, F Biaso, ARM Shahi, M Geoffroy, K Rissanen, L Gagliardi, ...
Chemistry-A European Journal 14 (24), 7180-7185, 2008
What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu (I)-α…
SM Huber, AR Moughal Shahi, F Aquilante, CJ Cramer, L Gagliardi
Journal of Chemical Theory and Computation 5 (11), 2967-2976, 2009
Early excited state dynamics of 6-styryl-substituted pyrylium salts exhibiting dual fluorescence
A Pigliucci, P Nikolov, A Rehaman, L Gagliardi, CJ Cramer, E Vauthey
The Journal of Physical Chemistry A 110 (33), 9988-9994, 2006
A Dichromium (II) Bis (η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies
G Balazs, FGN Cloke, L Gagliardi, JC Green, A Harrison, PB Hitchcock, ...
Organometallics 27 (9), 2013-2020, 2008
Pocket and antipocket conformations for the CH4@ C84 endohedral fullerene
A Rehaman, L Gagliardi, P Pyykk
International Journal of Quantum Chemistry 107 (5), 1162-1169, 2007
Challenges in computing electron-transfer energies of DNA repair using hybrid QM/MM models
AR Moughal Shahi, T Domratcheva
Journal of Chemical Theory and Computation 9 (10), 4644-4652, 2013
Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution
G Ghigo, AR Moughal Shahi, L Gagliardi, LM Solstad, CJ Cramer
The Journal of organic chemistry 72 (8), 2823-2831, 2007
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