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Results: 1430

Josep Maria Anglada, Emili Besalú, Josep Maria Bofill, Ramon Crehuet
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states
J. Comput. Chem., 2001, 22, 803-803
DOI: 10.1002/jcc.1045

Ramon Carbó-Dorca
Inward Matrix Product Algebra and Calculus as Tools to Construct Space–Time Frames of Arbitrary Dimensions
J. Math. Chem., 2001, 30, 227-245
DOI: 10.1023/A:1017931905397
Keywords: Molecular similarity

Xavier Gironés, David Robert, Ramon Carbó-Dorca
TGSA: A Molecular Superposition Program Based on Topo-Geometrical Considerations
J. Math. Chem., 2001, 22, 255-263
DOI: 10.1002/1096-987X(20010130)22:2<255::AID-JCC12>3.0.CO;2-2
Keywords: Molecular similarity

Montserrat Cases, Miquel Duran, Jordi Mestres, Nazario Martín, Miquel Solà
Mechanism of the Addition Reaction of Alkyl Azides to [60]Fullerene and the Subsequent N
J. Org. Chem., 2001, 66, 433-442
DOI: 10.1021/jo0010431

Jordi Poater, Miquel Solà, Miquel Duran, Xavier Fradera
New Insights in Chemical Reactivity by Means of Electron Pairing Analysis
J. Phys. Chem. A, 2001, 105, 2052-2063
DOI: 10.1021/jp003655v

Jordi Poater, Miquel Solà, Miquel Duran, Xavier Fradera
Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction
J. Phys. Chem. A, 2001, 105, 6249-6257
DOI: 10.1021/jp0108364

Denis Jacquemin, Benoít Champagne, Eric A. Perpète, Josep M. Luis, Bernard Kirtman
Second-Order ab Initio Møller−Plesset Study of Optimum Chain Length for Total (Electronic Plus Vibrational) β(−ωσ12 ) of a Prototype Push-Pull Polyene
J. Phys. Chem. A, 2001, 105, 9748-9755
DOI: 10.1021/jp011318w
Keywords: Ab initio theory, Computational chemistry, Nonlinear optical properties

X. Gironés, R. Carbó-Dorca, P.G. Mezey
Application of promolecular asa densities to graphical representation of density functions of macromolecular systems
Journal of Molecular Graphics and Modelling, 2001, 19, 343-348
DOI: 10.1016/S1093-3263(00)00083-8
Keywords: Molecular similarity

R. Carbó-Dorca
Inward matrix products: extensions and applications to quantum mechanical foundations of QSAR
Journal of Molecular Structure: THEOCHEM, 2001, 537
, 41-54
DOI: 10.1016/S0166-1280(00)00661-8
Keywords: Molecular similarity

Claudio Amovilli, FrancaMaria Floris, Miquel Solà, Jacopo Tomasi
Theoretical Study of the Proton Transfer between Water and [FeH(CO)4 ] in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase
Organometallics, 2001, 20, 1310-1316
DOI: 10.1021/om000854s

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