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Results: 1059

Marcel Swart, F. Matthias Bickelhaupt
Optimization of strong and weak coordinates
Int. J. Quantum Chem., 2006, 106, 2536-2544
DOI: 10.1002/qua.21049

David Asturiol, Miquel Duran, Pedro Salvador, Miquel Torrent-Sucarrat
BSSE-free hardness profiles of hydrogen bond exchange in the hydrogen fluoride dimer
Int. J. Quantum Chem., 2006, 106, 2910-2919
DOI: 10.1002/qua.21116

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

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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