| The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems PÅ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi The Journal of chemical physics 128 (20), 204109, 2008 | 505 | 2008 |
| Multiconfigurational second-order perturbation theory restricted active space (raspt2) method for electronic excited states: A benchmark study V Sauri, L Serrano-Andrés, ARM Shahi, L Gagliardi, S Vancoillie, ... Journal of Chemical Theory and Computation 7 (1), 153-168, 2010 | 189 | 2010 |
| 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 | 117 | 2007 |
| 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 | 115 | 2012 |
| 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 | 89 | 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 | 67 | 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 | 58 | 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 | 45 | 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 | 41 | 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 | 33 | 2009 |
| 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 | 32 | 2008 |
| 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 | 32 | 2006 |
| Pocket and antipocket conformations for the CH4@ C84 endohedral fullerene A Rehaman, L Gagliardi, P Pyykkö International Journal of Quantum Chemistry 107 (5), 1162-1169, 2007 | 26 | 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 | 15 | 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 | 14 | 2007 |
