2009 |
15 | EE | Albert Poater,
Ana Gallegos Saliner,
Ramon Carbó-Dorca,
Jordi Poater,
Miquel Solà,
Luigi Cavallo,
Andrew P. Worth:
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine.
Journal of Computational Chemistry 30(2): 275-284 (2009) |
2008 |
14 | EE | Ferran Feixas,
Eduard Matito,
Jordi Poater,
Miquel Solà:
On the performance of some aromaticity indices: A critical assessment using a test set.
Journal of Computational Chemistry 29(10): 1543-1554 (2008) |
13 | EE | Miquel Torrent-Sucarrat,
Pedro Salvador,
Miquel Solà,
Paul Geerlings:
The hardness kernel as the basis for global and local reactivity indices.
Journal of Computational Chemistry 29(7): 1064-1072 (2008) |
2007 |
12 | EE | F. Matthias Bickelhaupt,
Miquel Solà,
Célia Fonseca Guerra:
Covalent versus ionic bonding in alkalimetal fluoride oligomers.
Journal of Computational Chemistry 28(1): 238-250 (2007) |
11 | EE | Miquel Torrent-Sucarrat,
Pedro Salvador,
Paul Geerlings,
Miquel Solà:
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness.
Journal of Computational Chemistry 28(2): 574-583 (2007) |
10 | EE | Marcel Swart,
Miquel Solà,
F. Matthias Bickelhaupt:
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods.
Journal of Computational Chemistry 28(9): 1551-1560 (2007) |
2005 |
9 | EE | G. Theodoor De Jong,
Daan P. Geerke,
Axel Diefenbach,
Miquel Solà,
F. Matthias Bickelhaupt:
Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study.
Journal of Computational Chemistry 26(10): 1006-1020 (2005) |
8 | EE | A. Patrícia Bento,
Miquel Solà,
F. Matthias Bickelhaupt:
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).
Journal of Computational Chemistry 26(14): 1497-1504 (2005) |
2004 |
7 | EE | Xavier Fradera,
Miquel Solà:
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory.
Journal of Computational Chemistry 25(3): 439-446 (2004) |
2002 |
6 | EE | Xavier Fradera,
Miquel Solà:
Electron localization and delocalization in open-shell molecules.
Journal of Computational Chemistry 23(14): 1347-1356 (2002) |
2001 |
5 | EE | Jordi Poater,
Miquel Duran,
Miquel Solà:
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques.
Journal of Computational Chemistry 22(14): 1666-1678 (2001) |
2000 |
4 | EE | Marta Forés,
Miquel Duran,
Miquel Solà,
Ludwik Adamowicz:
Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison.
Journal of Computational Chemistry 21(4): 257-269 (2000) |
1995 |
3 | | F. Matthias Bickelhaupt,
Miquel Solà,
Paul von Ragué Schleyer:
Theoretical Investigation of the Relative Stabilites of XSSX and X2SS Isomers (X=F, C1, H, and CH3.
Journal of Computational Chemistry 16(4): 465-477 (1995) |
1994 |
2 | EE | Miquel Solà,
Jordi Mestres,
Miquel Duran,
Ramon Carbó:
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd).
Journal of Chemical Information and Computer Sciences 34(5): 1047-1053 (1994) |
1 | | Jordi Mestres,
Miquel Solà,
Miquel Duran,
Ramon Carbó:
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density.
Journal of Computational Chemistry 15(10): 1113-1120 (1994) |