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Results: 1053

P. Salvador, M. Duran, I. Mayer
One- and two-center energy components in the atoms in molecules theory
J. Chem. Phys., 2001, 115, 1153
DOI: 10.1063/1.1381407

Jordi Poater, Miquel Duran, Miquel Solà
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques
J. Comput. Chem., 2001, 22, 1666-1678
DOI: 10.1002/jcc.1122

Bíla Paizs, Pedro Salvador, Attila G. Csíszír, Miquel Duran, Síndor Suhai
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces
J. Comput. Chem., 2001, 22, 196-207
DOI: 10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.3.CO;2-I

Pedro Salvador, Bíla Paizs, Miquel Duran, Síndor Suhai
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison ofa priori anda posteriori BSSE correction schemes
J. Comput. Chem., 2001, 22, 765-786
DOI: 10.1002/jcc.1042

Josep Maria Anglada, Emili Besalí, 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

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

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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