Publications

More filters

Results: 1331

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, Miquel Duran, Miquel Solà
A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures
J. Chem. Educ., 2006, 83, 1243-
DOI: 10.1021/ed083p1243

Emili Besalú
A Graphical Representation To Teach the Concept of the Fourier Transform
J. Chem. Educ., 2006, 83, 1795-1797
DOI: 10.1021/ed083p1795

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
OpenAccess: –
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
OpenAccess: –
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

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

Pedro Salvador, David Asturiol, István 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