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Results: 1504

István Mayer, Pedro Salvador
Overlap populations, bond orders and valences for fuzzy atoms
Chemical Physics Letters, 2004, 383, 368-375
DOI: 10.1016/j.cplett.2003.11.048

Miquel Torrent-Sucarrat, Josep M. Anglada
The Gas-Phase Hydrogen Bond Complexes between Formic Acid with Hydroxyl Radical: A Theoretical Study
ChemPhysChem, 2004, 5, 183-191
DOI: 10.1002/cphc.200300826

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

JoséLuis Andrés, Juan Bertrán, Miquel Duran, Josep Marti
Vibrational Stark effect and vibrational static electric properties of N2 O
Int. J. Quantum Chem., 2004, 52, 9-15
DOI: 10.1002/qua.560520103

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

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