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Miquel Solà
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2020 – today
- 2023
- [j29]Enric Sabater
, Miquel Solà
Cage-size effects on the encapsulation of P2 by fullerenes. J. Comput. Chem. 44(3): 268-277 (2023)
2010 – 2019
- 2019
- [j28]Juan Andrés
Nine questions on energy decomposition analysis. J. Comput. Chem. 40(26): 2248-2283 (2019) - 2017
- [j27]Anand Kumar, Miquel Duran, Miquel Solà
Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation? J. Comput. Chem. 38(18): 1606-1611 (2017) - [j26]Dariusz W. Szczepanik
The role of the long-range exchange corrections in the description of electron delocalization in aromatic species. J. Comput. Chem. 38(18): 1640-1654 (2017) - 2016
- [j25]Majid El-Hamdi, Miquel Solà
Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting. J. Comput. Chem. 37(15): 1355-1362 (2016) - [j24]Juan Pablo Martínez
Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C60 donor-acceptor conjugate. J. Comput. Chem. 37(15): 1396-1405 (2016) - 2013
- [j23]Marcel Swart
Corrigendum: Inter- and intramolecular dispersion interactions. J. Comput. Chem. 34(27): 2401-2402 (2013) - 2011
- [j22]J. Oscar C. Jiménez-Halla, Eduard Matito
Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts. J. Comput. Chem. 32(2): 372-373 (2011) - [j21]Wouter Heyndrickx, Pedro Salvador
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices. J. Comput. Chem. 32(3): 386-395 (2011) - [j20]Marcel Swart
Inter- and intramolecular dispersion interactions. J. Comput. Chem. 32(6): 1117-1127 (2011) - [j19]Cina Foroutan-Nejad
A dissected ring current model for assessing magnetic aromaticity: A general approach for both organic and inorganic rings. J. Comput. Chem. 32(11): 2422-2431 (2011) - 2010
- [j18]Miquel Solà
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity. Symmetry 2(2): 1156-1179 (2010)
2000 – 2009
- 2009
- [j17]Albert Poater
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine. J. Comput. Chem. 30(2): 275-284 (2009) - [j16]J. Oscar C. Jiménez-Halla, Eduard Matito
Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts. J. Comput. Chem. 30(16): 2764-2776 (2009) - [j15]Marcel Swart
Switching between OPTX and PBE exchange functionals. J. Comput. Methods Sci. Eng. 9(1-2): 69-77 (2009) - 2008
- [j14]Miquel Torrent-Sucarrat
The hardness kernel as the basis for global and local reactivity indices. J. Comput. Chem. 29(7): 1064-1072 (2008) - [j13]Ferran Feixas
On the performance of some aromaticity indices: A critical assessment using a test set. J. Comput. Chem. 29(10): 1543-1554 (2008) - 2007
- [j12]Friedrich Matthias Bickelhaupt
Covalent versus ionic bonding in alkalimetal fluoride oligomers. J. Comput. Chem. 28(1): 238-250 (2007) - [j11]Miquel Torrent-Sucarrat
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness. J. Comput. Chem. 28(2): 574-583 (2007) - [j10]Marcel Swart
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods. J. Comput. Chem. 28(9): 1551-1560 (2007) - 2005
- [j9]G. Theodoor De Jong, Daan P. Geerke
Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study. J. Comput. Chem. 26(10): 1006-1020 (2005) - [j8]A. Patrícia Bento, Miquel Solà
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si). J. Comput. Chem. 26(14): 1497-1504 (2005) - 2004
- [j7]Xavier Fradera, Miquel Solà
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory. J. Comput. Chem. 25(3): 439-446 (2004) - 2002
- [j6]Xavier Fradera, Miquel Solà
Electron localization and delocalization in open-shell molecules. J. Comput. Chem. 23(14): 1347-1356 (2002) - 2001
- [j5]Jordi Poater, Miquel Duran
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques. J. Comput. Chem. 22(14): 1666-1678 (2001) - 2000
- [j4]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. J. Comput. Chem. 21(4): 257-269 (2000)
1990 – 1999
- 1995
- [j3]Friedrich Matthias Bickelhaupt
Theoretical Investigation of the Relative Stabilites of XSSX and X2SS Isomers (X=F, C1, H, and CH3. J. Comput. Chem. 16(4): 465-477 (1995) - 1994
- [j2]Jordi Mestres
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density. J. Comput. Chem. 15(10): 1113-1120 (1994) - [j1]Miquel Solà
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd). J. Chem. Inf. Comput. Sci. 34(5): 1047-1053 (1994)
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