Publications

More filters

Results: 767

Alexander A. Voityuk
Donor–acceptor electronic couplings in π-stacks: How many states must be accounted for?
Chemical Physics Letters, 2006, 422, 15-19
DOI: 10.1016/j.cplett.2006.02.032

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