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Results: 1729

Alexander A. Voityuk
Modified tight-binding model for fast and accurate estimation of thermochemistry and molecular structure. Parameters and results for hydrocarbons
Chemical Physics Letters, 2006, 433, 216-220
DOI: 10.1016/j.cplett.2006.11.037

Tushar van der Wijst, Célia Fonseca Guerra, Marcel Swart, F. Matthias Bickelhaupt
Performance of various density functionals for the hydrogen bonds in DNA base pairs
Chemical Physics Letters, 2006, 426, 415-421
DOI: 10.1016/j.cplett.2006.06.057

Anna Sadowska-Aleksiejew, Janusz Rak, Alexander A. Voityuk
Effects of intra base-pairs flexibility on hole transfer coupling in DNA
Chemical Physics Letters, 2006, 429, 546-550
DOI: 10.1016/j.cplett.2006.08.050

Eduard Matito, Jordi Poater, Miquel Duran, Miquel Solà
Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions
ChemPhysChem, 2006, 7, 111-113
DOI: 10.1002/cphc.200500446

Emili Besalú, J. Vicente de Julián-Ortiz, Lionello Pogliani
Some Plots Are not that Equivalent
Commun. Match. Comp. Chem., 2006, 55, 281-286
DOI: ISSN 0340-6253

Albert Poater, Silvia Moradell, Elena Pinilla, Jordi Poater, Miquel Solà, M. Ángeles Martínez, Antoni Llobet
A trinuclear Pt(ii) compound with short PtPtPt contacts. An analysis of the influence of stacking interactions on the strength and length of the PtPt bond
Dalton Trans., 2006, 0, 1188-1196
DOI: 10.1039/b511625m

Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret, Odile Eisenstein
DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr?C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties
Dalton Trans., 2006, 0, 3077-3087
DOI: 10.1039/b604481f

J. V. de Julián-Ortiz, Emili Besalú
Internal Test Sets Studies in a Group of Antimalarials
IJMS, 2006, 7, 456-468
DOI: 10.3390/i8200456

Joaquim Mola, Montserrat Rodríguez, Isabel Romero, Antoni Llobet, Teodor Parella, Albert Poater, Miquel Duran, Miquel Solà, Jordi Benet-Buchholz
New Ru Complexes Containing the N-Tridentate bpea and Phosphine Ligands: Consequences of Meridional vs Facial Geometry
Inorg. Chem., 2006, 45, 10520-10529
DOI: 10.1021/ic061126l

Miquel Costas, Xavi Ribas, Albert Poater, Josep Maria López Valbuena, Raül Xifra, Anna Company, Miquel Duran, Miquel Solà, Antoni Llobet, Montserrat Corbella, Miguel Angel Usón, José Mahía, Xavier Solans, Xiaopeng Shan, Jordi
Copper(II) Hexaaza Macrocyclic Binuclear Complexes Obtained from the Reaction of Their Copper(I) Derivates and Molecular Dioxygen
Inorg. Chem., 2006, 45, 3569-3581
DOI: 10.1021/ic051800j