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Results: 1439

Ana Gallegos, Ramon Carbó-Dorca, Robert Ponec, Karel Waisser
Similarity approach to QSAR
International Journal of Pharmaceutics, 2004, 269, 51-60
DOI: 10.1016/j.ijpharm.2003.08.013
Keywords: Molecular similarity

Lluís Blancafort, Joan Bertran, Mariona Sodupe
Triplet (π,π*) Reactivity of the GuanineCytosine DNA Base Pair: Benign Deactivation versus Double Tautomerization via Intermolecular Hydrogen Transfer
J. Am. Chem. Soc., 2004, 126, 12770-12771
DOI: 10.1021/ja048230r

Martin J. Paterson, Michael A. Robb, Lluís Blancafort, Anthony D. DeBellis
Theoretical Study of Benzotriazole UV Photostability: Ultrafast Deactivation through Coupled Proton and Electron Transfer Triggered by a Charge-Transfer State
J. Am. Chem. Soc., 2004, 126, 2912-2922
DOI: 10.1021/ja0386593

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
The hardness profile as a tool to detect spurious stationary points in the potential energy surface
J. Chem. Phys., 2004, 120, 10914
DOI: 10.1063/1.1742793

Martin J. Paterson, Michael J. Bearpark, Michael A. Robb, Lluís Blancafort
The curvature of the conical intersection seam: An approximate second-order analysis
J. Chem. Phys., 2004, 121, 11562
DOI: 10.1063/1.1813436

Pedro Salvador, István Mayer
Energy partitioning for fuzzy atoms
J. Chem. Phys., 2004, 120, 5046
DOI: 10.1063/1.1646354

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2004, 120, 6346
DOI: 10.1063/1.1667465

G. Theodoor de Jong, Miquel Solà, Lucas Visscher, F. Matthias Bickelhaupt
Ab initio benchmark study for the oxidative addition of CH[sub 4] to Pd: Importance of basis-set flexibility and polarization
J. Chem. Phys., 2004, 121, 9982
DOI: 10.1063/1.1792151

Xavier Gironés, Ramon Carbó-Dorca
TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules
J. Comput. Chem., 2004, 25, 153-159
DOI: 10.1002/jcc.10258
Keywords: Molecular similarity

Xavier Fradera, Miquel Solà
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory
J. Comput. Chem., 2004, 25, 439-446
DOI: 10.1002/jcc.10396

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