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Results: 1431

Albert Poater, Joaquim Mola, Ana Gallegos Saliner, Isabel Romero, Montserrat Rodríguez, Antoni Llobet, Miquel Solà
Mechanistic theoretical insight of Ru(II) catalysts with a meridionalfacial bpea fashion competition
Chemical Physics Letters, 2008, 458, 200-204
DOI: 10.1016/j.cplett.2008.04.110

Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertrán
How the site of ionisation influences side-chain fragmentation in histidine radical cation
Chemical Physics Letters, 2008, 451, 276-281
DOI: 10.1016/j.cplett.2007.11.098
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory, Reaction mechanisms

Anna Company, Nans Roques, Mireia Güell, Veronica Mugnaini, Laura Gómez, Inhar Imaz, Angela Datcu, Miquel Solà, Josep M. Luis, Jaume Veciana, Xavi Ribas, Miquel Costas
Nanosized trigonal prismatic and antiprismatic CuII coordination cages based on tricarboxylate linkers
Dalton Trans., 2008, 0, 1679-1682
DOI: 10.1039/b800027c

Ana Gallegos Saliner, Albert Poater, Andrew P. Worth
Toward in silico approaches for investigating the activity of nanoparticles in therapeutic development
IDrugs, 2008, 11, 728-732
DOI: No DOI available
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory

Xavier Sala, Albert Poater, Alexander von Zelewsky, Teodor Parella, Xavier Fontrodona, Isabel Romero, Miquel Solà, Montserrat Rodríguez, Antoni Llobet
New Ruthenium(II) Complexes with Enantiomerically Pure Bis- and Tris(pinene)-Fused Tridentate Ligands. Synthesis, Characterization and Stereoisomeric Analysis
Inorg. Chem., 2008, 47, 8016-8024
DOI: 10.1021/ic800252f

Ramon Carbó-Dorca, Sofie Van Damme
A new insight on the quantum quantitative structure-properties relationships
Int. J. Quantum Chem., 2008, 108, 1721-1734
DOI: 10.1002/qua.21703
Keywords: Molecular similarity

Ramon Carbó-Dorca, Patrick Bultinck
Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure
J Math Chem, 2008, 43, 1069-1075
DOI: 10.1007/s10910-007-9242-x
Keywords: Molecular similarity

Ramon Carbó-Dorca
Mathematical aspects of the LCAO MO first order density function (1): atomic partition, metric structure and practical applications
J Math Chem, 2008, 43, 1076-1101
DOI: 10.1007/s10910-007-9244-8
Keywords: Molecular similarity

Ramon Carbó-Dorca
Mathematical aspects of the LCAO MO first order density function (2): Relationships between density functions
J Math Chem, 2008, 43, 1102-1118
DOI: 10.1007/s10910-007-9245-7
Keywords: Molecular similarity

Ramon Carbó-Dorca
A quantum similarity matrix (QSM) Aufbau procedure
J Math Chem, 2008, 44, 228-234
DOI: 10.1007/s10910-007-9305-z
Keywords: Molecular similarity

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