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Results: 803

Miquel Torrent-Sucarrat, Josep M. Luis, Bernard Kirtman
Variational calculation of vibrational linear and nonlinear optical properties
The Journal of Chemical Physics, 2005, 122, 204108-
DOI: 10.1063/1.1909031
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Anna Pla-Quintana, Anna Roglans
15-Membered triolefinic macrocycles, their coordination chemistry with transition metals, and the catalytic properties of their palladium metal complexes. A review.
Arkivoc, 2004, 2004, 109-129
DOI: 10.3998/ark.5550190.0005.414
Keywords: Catalysis, Cross-coupling reactions, Organometallics

David Hugas, Sílvia Simon, Miquel Duran
Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems
Chem. Phys. Lett., 2004, 386, 373-376
10.1016/j.cplett.2004.01.083
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Antoni Llobet, Ester Masllorens, Montserrat Rodríguez, Anna Roglans, Jordi Benet-Buchholz
Syntheses, Structures and Redox Properties of New Macrocyclic Triazatriolefinic Pd0 Complexes and Their Polypyrrole Modified Electrodes− Application to Heterogeneous Catalytic Suzuki Cross-Coupling Reactions
Eur. J. Inorg. Chem., 2004, 2004, 1601-1610
DOI: 10.1002/ejic.200300724

Xavier Sala, Albert Poater, Isabel Romero, Montserrat Rodríguez, Antoni Llobet, Xavier Solans, Teodor Parella, Teresa M. Santos
Synthesis, Structure, and Redox Properties of a New Aqua Ruthenium Complex Containing the Tridentate [9]aneS3 and the Didentate 1,10-Phenanthroline Ligands
Eur. J. Inorg. Chem., 2004, 2004, 612-618
DOI: 10.1002/ejic.200300137

Jordi Poater, Miquel Duran, Miquel Solà
Analysis of electronic delocalization in buckminsterfullerene (C60)
Int. J. Quantum Chem., 2004, 98, 361-366
DOI: 10.1002/qua.20071

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
The hardness profile as a tool to detect spurious stationary points in the potential energy surface
J. Chem. Phys., 2004, 120, 10914
DOI: 10.1063/1.1742793

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2004, 120, 6346
DOI: 10.1063/1.1667465

G. Theodoor de Jong, Miquel Solà, Lucas Visscher, F. Matthias Bickelhaupt
Ab initio benchmark study for the oxidative addition of CH[sub 4] to Pd: Importance of basis-set flexibility and polarization
J. Chem. Phys., 2004, 121, 9982
DOI: 10.1063/1.1792151

Xavier Fradera, Miquel Solà
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory
J. Comput. Chem., 2004, 25, 439-446
DOI: 10.1002/jcc.10396

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