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Results: 1158

Miquel Costas, Carmen Anda, Antoni Llobet, Teodor Parella, Helen Stoeckli Evans, Elena Pinilla
Synthesis, Structure and Hydrolytic Properties of a Family of New Zn Complexes Containing Hexaazamacrocyclic Ligands
Eur. J. Inorg. Chem., 2004, 2004, 857-865
DOI: 10.1002/ejic.200300381

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

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
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

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

P. Salvador, I. 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

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

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