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Results: 1477

Ramon Carbó-Dorca
Discussion on the variable Wolfsberg-Helmholtz parameter, a new simplified Löwdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices
Int. J. Quantum Chem., 2004, 98, 26-32
DOI: 10.1002/qua.20011
Keywords: Molecular similarity

Jordi Poater, Miquel Duran, Miquel Solà
Analysis of electronic delocalization in buckminsterfullerene (C60)
Int. J. Quantum Chem., 2004, 98, 361-366
DOI: 10.1002/qua.20071

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

Pedro Salvador, Nadya Kobko, Robert Wieczorek, J. J. Dannenberg
Calculation of trans-hydrogen-bond 13C-15N three-bond and other scalar J-couplings in cooperative peptide models. A density functional theory study
J. Am. Chem. Soc., 2004, 126, 14190-14197
DOI: 10.1021/ja0492788

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

Pedro Salvador, István Mayer
Second-order Møller–Plesset perturbation theory without basis set superposition error.  II. Open-shell systems
J. Chem. Phys., 2004, 120, 5882
DOI: 10.1063/1.1650306

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