Below are selected publications from 2012; please check here to cite the use of Jaguar
- • Galstyan, A.; Robertazzi, A.; Knapp, E.W., "Oxygen-Evolving Mn Cluster in Photosystem II: The Protonation Pattern and Oxidation State in the High-Resolution Crystal Structure," J. Am. Chem. Soc, 2012, 134, 7442–7449
- • ö Hughes, T. F.; Harvey, J. N.; Friesner, R. A., "A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation," Phys. Chem, 2012, 14, 7724-7738
- • Lousada, M.C.; Johansson, A.J.; Brinck, T.; Jonsson, M., "Mechanism of H2O2 Decomposition on Transition Metal Oxide Surfaces," J. Phys. Chem. C., 2012, 116, 9533–9543
- • Coletti, C.; Gonsalvi, L.; Guerriero, A.; Marvelli, L.; Peruzzini, M.; Reginato, G.; Re, N., "Electron-Poor Rhenium Allenylidenes and Their Reactivity toward Phosphines: A Combined Experimental and Theoretical Study," Organometallics., 2012, 31, 57–69
- • ö Lupyan, D.; Abramov, Y.A.; Sherman, W., "Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation," J. Comput. Aided Mol. Des., 2012, 26, 1195-1205
- ö indicates papers (co)authored by Schrödinger scientist(s).