Miquel Solà

29 papers Journal 29
YearRankTypeTitle / Venue / Authors
2023 J jnl
Cage-size effects on the encapsulation of P
J. Comput. Chem.
Enric Sabater, Miquel Solà, Pedro Salvador, Diego M. Andrada
2019 J jnl
Nine questions on energy decomposition analysis.
J. Comput. Chem.
Juan Andrés, Paul W. Ayers, Roberto Álvarez Boto, Ramon Carbó-Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar-Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos-Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie-Laure Zins
2017 J jnl
Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation?
J. Comput. Chem.
Anand Kumar, Miquel Duran, Miquel Solà
2017 J jnl
The role of the long-range exchange corrections in the description of electron delocalization in aromatic species.
J. Comput. Chem.
Dariusz W. Szczepanik, Miquel Solà, Marcin Andrzejak, Barbara Pawelek, Justyna Dominikowska, Mercedes Kukulka, Karol Dyduch, Tadeusz M. Krygowski, Halina Szatylowicz
2016 J jnl
Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting.
J. Comput. Chem.
Majid El-Hamdi, Miquel Solà, Jordi Poater, Alexey Y. Timoshkin
2016 J jnl
Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C
J. Comput. Chem.
Juan Pablo Martínez, Miquel Solà, Alexander A. Voityuk
2013 J jnl
Corrigendum: Inter- and intramolecular dispersion interactions.
J. Comput. Chem.
Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2011 J jnl
A dissected ring current model for assessing magnetic aromaticity: A general approach for both organic and inorganic rings.
J. Comput. Chem.
Cina Foroutan-Nejad, Shant Shahbazian, Ferran Feixas, Parviz Rashidi-Ranjbar, Miquel Solà
2011 J jnl
Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts.
J. Comput. Chem.
J. Oscar C. Jiménez-Halla, Eduard Matito, Lluís Blancafort, Juvencio Robles, Miquel Solà
2011 J jnl
Inter- and intramolecular dispersion interactions.
J. Comput. Chem.
Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2011 J jnl
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices.
J. Comput. Chem.
Wouter Heyndrickx, Pedro Salvador, Patrick Bultinck, Miquel Solà, Eduard Matito
2010 J jnl
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity.
Symmetry
Miquel Solà, Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater
2009 J jnl
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine.
J. Comput. Chem.
Albert Poater, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth
2009 J jnl
Switching between OPTX and PBE exchange functionals.
J. Comput. Methods Sci. Eng.
Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2009 J jnl
Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts.
J. Comput. Chem.
J. Oscar C. Jiménez-Halla, Eduard Matito, Lluís Blancafort, Juvencio Robles, Miquel Solà
2008 J jnl
On the performance of some aromaticity indices: A critical assessment using a test set.
J. Comput. Chem.
Ferran Feixas, Eduard Matito, Jordi Poater, Miquel Solà
2008 J jnl
The hardness kernel as the basis for global and local reactivity indices.
J. Comput. Chem.
Miquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, Paul Geerlings
2007 J jnl
Covalent
J. Comput. Chem.
Friedrich Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
2007 J jnl
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods.
J. Comput. Chem.
Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2007 J jnl
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness.
J. Comput. Chem.
Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, Miquel Solà
2005 J jnl
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).
J. Comput. Chem.
A. Patrícia Bento, Miquel Solà, Friedrich Matthias Bickelhaupt
2005 J jnl
Oxidative addition of the ethane C-C bond to Pd. An
J. Comput. Chem.
G. Theodoor De Jong, Daan P. Geerke, Axel Diefenbach, Miquel Solà, Friedrich Matthias Bickelhaupt
2004 J jnl
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory.
J. Comput. Chem.
Xavier Fradera, Miquel Solà
2002 J jnl
Electron localization and delocalization in open-shell molecules.
J. Comput. Chem.
Xavier Fradera, Miquel Solà
2001 J jnl
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques.
J. Comput. Chem.
Jordi Poater, Miquel Duran, Miquel Solà
2000 J jnl
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.
Marta Forés, Miquel Duran, Miquel Solà, Ludwik Adamowicz
1995 J jnl
Theoretical Investigation of the Relative Stabilites of XSSX and X
J. Comput. Chem.
Friedrich Matthias Bickelhaupt, Miquel Solà, Paul von Ragué Schleyer
1994 J jnl
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.
Miquel Solà, Jordi Mestres, Miquel Duran, Ramon Carbó
1994 J jnl
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density.
J. Comput. Chem.
Jordi Mestres, Miquel Solà, Miquel Duran, Ramon Carbó