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Results: 1422

F. Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
Structure and bonding of methyl alkali metal molecules
J Mol Model, 2006, 12, 563-568
DOI: 10.1007/s00894-005-0056-0

Sara Insa, Emili Besalú, Cristina Iglesias, Victòria Salvadó, Enriqueta Anticó
Ethanol/Water Extraction Combined with Solid-Phase Extraction and Solid-Phase Microextraction Concentration for the Determination of Chlorophenols in Cork Stoppers
J. Agric. Food Chem., 2006, 54, 627-632
DOI: 10.1021/jf0512398

Marc A. van Bochove, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution at Phosphorus (SN2@P):  Disappearance and Reappearance of Reaction Barriers
J. Am. Chem. Soc., 2006, 128, 10738-10744
DOI: 10.1021/ja0606529

Lluís Blancafort
Excited-State Potential Energy Surface for the Photophysics of Adenine
J. Am. Chem. Soc., 2006, 128, 210-219
DOI: 10.1021/ja054998f

J. Chaves, J.M. Barroso, P. Bultinck, Ramon Carbó-Dorca
Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM)
J. Chem. Inf. Model., 2006, 46, 1657-1665
DOI: 10.1021/ci050505e
Keywords: Molecular similarity

Noel Ferro, Ana Gallegos, Patrick Bultinck, Hans-Jörg Jacobsen, Ramón Carbó-Dorca, Thomas Reinard
Coulomb and Overlap Self-Similarities:  A Comparative Selectivity Analysis of Structure−Function Relationships for Auxin−like Molecules
J. Chem. Inf. Model., 2006, 46, 1751-1762
DOI: 10.1021/ci050491c
Keywords: Molecular similarity

Eduard Matito, Bernard Silvi, Miquel Duran, Miquel Solà
Electron localization function at the correlated level
J. Chem. Phys., 2006, 125, 024301
DOI: 10.1063/1.2210473

Alexander A. Voityuk
Estimation of electronic coupling in π-stacked donor-bridge-acceptor systems: Correction of the two-state model
J. Chem. Phys., 2006, 124, 064505
DOI: 10.1063/1.2166232

Alexander A. Voityuk
Accurate Treatment of Energetics and Geometry of Carbon and Hydrocarbon Compounds within Tight-Binding Model
J. Chem. Theory Comput., 2006, 2, 1038-1044
DOI: 10.1021/ct600064m

Marcel Swart, F. Matthias Bickelhaupt
Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects, and DFT Validation
J. Chem. Theory Comput., 2006, 2, 281-287
DOI: 10.1021/ct0502460

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