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Results: 874

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

Albert Poater, Xavi Ribas, Antoni Llobet, Luigi Cavallo, Miquel Solà
Complete Mechanism of σ* Intramolecular Aromatic Hydroxylation through O2 Activation by a Macrocyclic Dicopper(I) Complex
J. Am. Chem. Soc., 2008, 130, 17710-17717
DOI: 10.1021/ja801913b

Dmitry V. Gutsulyak, Lyudmila G. Kuzmina, Judith A. K. Howard, Sergei F. Vyboishchikov, Georgii I. Nikonov
Cp(Pr 2 MeP)FeH2 SiR3 :  Nonclassical Iron Silyl Dihydride
J. Am. Chem. Soc., 2008, 130, 3732-3733
DOI: 10.1021/ja800983n

Sílvia Osuna, Marcel Swart, Josep M. Campanera, Josep M. Poblet, Miquel Solà
Chemical Reactivity of D3h C78 (Metallo)Fullerene: Regioselectivity Changes Induced by Sc3N Encapsulation
J. Am. Chem. Soc., 2008, 130, 6206-6214
DOI: 10.1021/ja711167v

A. Voityuk
Conformations of poly{G}–poly{C} π stacks with high hole mobility
J. Chem. Phys., 2008, 128, 045104
DOI: 10.1063/1.2823015

Alexander A. Voityuk
Electronic couplings and on-site energies for hole transfer in DNA: Systematic quantum mechanical/molecular dynamic study
J. Chem. Phys., 2008, 128, 115101
DOI: 10.1063/1.2841421

Alexander A. Voityuk
Thermochemistry of Hydrocarbons. Back to Extended Hückel Theory
J. Chem. Theory Comput., 2008, 4, 1877-1885
DOI: 10.1021/ct8003222

A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt
E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study
J. Chem. Theory Comput., 2008, 4, 929-940
DOI: 10.1021/ct700318e

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