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Results: 777

Alexander A. Voityuk
Assessment of semiempirical methods for the computation of charge transfer in DNA π-stacks
Chemical Physics Letters, 2006, 427, 177-180
DOI: 10.1016/j.cplett.2006.06.101

Sílvia Osuna, Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in -stacked polyfluorenes?
Chemical Physics Letters, 2006, 428, 191-195
DOI: 10.1016/j.cplett.2006.06.109

Sergei F. Vyboishchikov, Pedro Salvador
Ab initio energy partitioning at the correlated level
Chemical Physics Letters, 2006, 430, 204-209
DOI: 10.1016/j.cplett.2006.08.124

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

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

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

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

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