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Results: 803

Silvia Simon, Mariona Sodupe, Juan Bertran
Isomerization versus Fragmentation of Glycine Radical Cation in Gas Phase
J. Phys. Chem. A, 2002, 106, 5697-5702
10.1021/jp020011
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory

Montserrat Cases, Gernot Frenking, Miquel Duran, Miquel Solà
Molecular Structure and Bond Characterization of the Fischer-Type ChromiumCarbene Complexes (CO)
Organometallics, 2002, 21, 4182-4191
DOI: 10.1021/om0203330

Jordi Poater, Miquel Solà, Miquel Duran, Juvencio Robles
Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions
Phys. Chem. Chem. Phys., 2002, 4, 722-731
DOI: 10.1039/b108910m

Judit Masllorens, Marcial Moreno-Mañas, Anna Pla-Quintana, Roser Pleixats, Anna Roglans
Stereospecific Synthesis of 3,3-Disubstituted Acrylonitriles by Heck Reaction
Synthesis, 2002, 2002, 1903-1911
DOI: 10.1055/s-2002-33918
Keywords: Catalysis, Cross-coupling reactions, Organometallics

Antoni Llobet, Ester Masllorens, Marcial Moreno-Mañas, Anna Pla-Quintana, Montserrat Rodríguez, Anna Roglans
Synthesis, catalytic activity and redox properties of palladium(0) complexes with 15-membered triolefinic macrocyclic ligands containing one, two or three ferrocenyl groups
Tetrahedron Letters, 2002, 43, 1425-1428
DOI: 10.1016/S0040-4039(02)00028-X

Xavier Fradera, Jordi Poater, Sílvia Simon, Miquel Duran, Miquel Solà
Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2002, 108, 214-224
DOI: 10.1007/s00214-002-0375-5

Jordi Poater, Miquel Solà, Miquel Duran, Xavier Fradera
The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 2002, 107, 362-371
DOI: 10.1007/s00214-002-0356-8

Zexing Cao, Miquel Solà, Hui Xian, Miquel Duran, Qianer Zhang
Density functional theory study of the structures and stabilities of CuO and CuO3
Int. J. Quant. Chem., 2001, 81, 162-168
DOI: 10.1002/1097-461X(2001)81:2<162::AID-QUA8>3.0.CO;2-A

Luigi Cavallo, Miquel Solà
A Theoretical Study of Steric and Electronic Effects in the Rhodium-Catalyzed Carbonylation Reactions
J. Am. Chem. Soc., 2001, 123, 12294-12302
DOI: 10.1021/ja016468z

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations
J. Am. Chem. Soc., 2001, 123, 7951-7952
DOI: 10.1021/ja015737i

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