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Results: 1053

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

F. Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH
J. Chem. Theory Comput., 2006, 2, 965-980
DOI: 10.1021/ct050333s

Marcel Swart, Ernst Rösler, F. Matthias Bickelhaupt
Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation
J. Comput. Chem., 2006, 27, 1486-1493
DOI: 10.1002/jcc.20431

P. Salvador, D. Asturiol, I. Mayer
A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach
J. Comput. Chem., 2006, 27, 1505-1516
DOI: 10.1002/jcc.20457

Emili Besalú, J. Vicente de. Julián-Ortiz, Monica Iglesias, Lionello Pogliani
An overlooked property of plot methods
J. Math. Chem., 2006, 39, 475-484
DOI: 10.1007/s10910-005-9035-z

Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Role of Electron Density and Magnetic Couplings on the Nucleus-Independent Chemical Shift (NICS) Profiles of [2.2]Paracyclophane and Related Species
J. Org. Chem., 2006, 71, 1700-1702
DOI: 10.1021/jo052095z

Marcin Palusiak, Sílvia Simon, Miquel Solà
Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Aromaticity in
J. Org. Chem., 2006, 71, 5241-5248
DOI: 10.1021/jo060591x

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