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Institute of Computational Chemistry and Catalysis

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Articles Científics

Data	Títol	Autor(s)
2025	[Co<sub>3</sub>@Ge<sub>6</sub>Sn<sub>18</sub>]<sup>5−</sup>: A Giant σ-Aromatic Cluster Analogous to H<sub>3</sub><sup>+</sup> and Li<sub>3</sub><sup>+</sup>	Huang, Y.-S.; Xu, H.-L.; Tian, W.-J.; Li, Z.-S.; Escayola, S.; Solà, M.; Muñoz-Castro, A.; Sun, Z.-M.
2025	A Superior and accessible cavitand receptor for the binding of monoterpenes and sesquiterpenes in water	Hugo Marchi Luciano; Ricard López-Coll; Rubén Álvarez-Yebra; Agustí Lledó
2025	All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes	Buendía, M.; Stasyuk, A. J.; Filippone, S.; Solà, M.; Martín, N.
2025	Aromaticidad Molecular	Solà, M.
2025	Aromaticity of all-metal clusters	Solà, M.; Muñoz-Castro, A.

Reviews

Data	Títol	Autor(s)
2024	Chiral synthetic hosts for efficient enantioselective molecular recognition. Design principles and synthetic aspects.	Hugo Marchi Luciano; Agustí Lledó
2024	Consolidation of the Oxidant-Free Au(I)/Au(III) Catalysis Enabled by the Hemilabile Ligand Strategy	Pau Font, Hugo Valdés,* and Xavi Ribas*
2024	Ring Opening Polymerization of Six and Eight membered Racemic Cyclic Esters for Biodegradable Materials	A. Grillo, Y. Rusconi, M. C. D'Alterio, C. De Rosa, G. Talarico, A. Poater
2023	2.12 Asymmetric C—H Oxidation with Biologically Inspired Manganese and Iron Catalysts	Laia Vicens, Andrea Palone, Miquel Costas
2023	Photobiocatalysts tame nitrogen-centred radicals	Marc Garcia-Borràs

Articles de Divulgació

Data	Títol	Autor(s)
2016	Nova ruta sintètica per a l'obtenció de piridazinones N-arilades a partir de sals d'arildiazoni	Cassú, D.; El Bakouri, O.; Solà, M.; Pla-Quintana, A.; Roglans, A.
2016	Projecte Articles Mirall: les regles de l’aromaticitat	Solà, M.

Altres Articles

Data	Títol	Autor(s)
2019	Corrigendum: Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2‐into‐NH3	L. M. Azofra, N. Morlanés, A. Poater, M. K. Samantaray, B. Vidjayacoumar, K. Albahily, L. Cavallo, J.‐M. Basset
2019	Editorial: Special Collection: Computational Chemistry	Solà, M.; de Proft. F.; Bickelhaupt, F. M.
2015	Cover Picture: The Role of Aromaticity, Hybridation, Electrostoatics and Covalency in Resonance-Assisted Hydrogen Bonds of Adeninbe- Thymine (AT) Base Pair	L. Guillaumes; S. Simon; C Fonseca Guerra

Llibres

Data	Títol	Autor(s)
2023	Aromaticity and Antiaromaticity. Concepts and Applications	Solà, M.; Boldyrev, A. I.; Cyrański, M. K.; Krygowski, T. M.; Merino, G.
2023	Joan Solà Bosch, Mestre i Regidor Cassanenc	Sabater, C.; Solà, M.; Solà, N.
2015	Spin states in biochemistry and inorganic chemistry: Influence on Structure and Reactivity	M. Swart; M. Costas
2007	Ciència recreativa comentada en català i espanyol : Aritmètica. Geografia. Física ... :	Estalella, J.; Miró, J.; Alsina, A.; Besalú, E.; Ubeda, E.; Bertran, F.X.; Vivó, J.; Duran Carpintero, J.; Tarrés, J.; González, J.A.; Torres, L.; Valldeneu, L.; Vilar, L.; Canals, M.A.; Moreno, M.; Duran, M.; Clara, N.; Garc
2000	Métodos de la Química Cuántica	Caballol,R; Solà,M.

Capítols de Llibre

Data	Títol	Autor(s)
2024	Aromaticity and Antiaromaticity	García-Rodeja, Y.; Solà, M.;
2024	Aromaticity and Antiaromaticity in Nanographenes: An Overview.	Artigas, A.; Solà, M.
2024	Aromaticity: types, rules and quantification	Solà, M.
2023	Noniterative solvation energy method based on atomic charges	Vyboishchikov S.F., Voityuk A.A.
2022	Cobalt-catalyzed cross-coupling reactions	Lorena Capdevila, Xavi Ribas

Documents Científico-Tècnics

Data	Títol	Autor(s)
2017	La Belleza molecular del cardo mariano. Propuesta computacional de la diana proteica de la silibinina	Guillem Vila Siles ; Aleix Viñolas Puig ; Manel Montoliu Bargalló
2011	Hexacarbonyl[μ-[(3,4-ε:3,4-ε)-2-methyl-3-butyn-2-ol]]dicobalt	Agustí Lledó; Antoni Riera

Proceedings

Data	Títol	Autor(s)
2012	A New DFT Functional Based on Spin-states and S<sub>N</sub>2 Barriers	Swart, M.; Solà, M.; Bickelhaupt, F. M.
2012	On the Reliability of the Maximum Hardness and Minimum Polarizability Principles in Nontotally Symmetric Vibrations.	Solà, M.; Luis, J. M.; Torrent-Sucarrat, M.
2003	Ligand topology tuning of non-heme iron-catalyzed hydrocarbon oxidations	Costas, M.; Que, L. Jr
2001	Functional Modeling of non-Heme Iron Oxygenases with a New Family of Mononuclear Iron Complexes.	Costas, M. ; Tipton, A.K. ; Chen, K. ; Du-Hwan Jo; Que, L. Jr.
2001	High-Valent Iron-Oxo Species in Biomimetic Nonheme Iron-Catalyzed Oxidations.	Que, L. Jr.; Chen, K.; Costas, M.; Raymond, Y. H. Ho; Jensen, M. P.; Jan-Uwe Rohde; Torelli, S.; Zheng, H.

Actes de Congressos

Data	Títol	Autor(s)
2020	52 games with the periodic table: fun social communication	Fernando Blasco; Sílvia Simon, Miquel Duran
2020	Fostering research and innovation in science communication by means of competitive projects	Miquel Duran, Sílvia Simon, Fernando Blasco
2020	Que sea leve!: los conceptos abstractos complejos mejor comunicarlos con naipes	Sílvia Simon; Fernando Blasco; Miquel Duran
2020	Science Education and Artificial Intelligence-A Chatbot on Magic and Quantum Computing as an Educational Tool	Miquel Duran, Sílvia Simon, Fernando Blasco
2019	52 Games with the Periodic Table and Beyond	S. Simon; F. Blasco; M. Solà; J. Poater; M. Duran

Publicacións Multimèdia

Data	Títol	Autor(s)
2022	Bisfuncionalització regioselectiva de ful·lerens amb màscares supramoleculars	Valentina Iannace, Xavi Ribas
2021	Artículos reseñables: A three-shell supramolecular complex enables the symmetry-mismatched chemo- and regioselective bis-functionalization of C60	Xavi Ribas
2018	C-H and C-X Bond Functionalization: Transition Metal Mediation	Xavi Ribas

Altres Publicacions

Data	Títol	Autor(s)
2024	Síntesi orientada a la funcionalització de C60 mitjançant ciclacions d'enins catalitzades per metalls de transició C60 functionalization-oriented synthesis based on transition metal-catalyzed enyne cyclizations	Pau Godori, Anna Pla-Quintana, Anna Roglans
2012	Recreational Chemistry and 2.0 Tools as a way to Communicate Science and, specifically, chemistry. Bridge between University and High Schools.	J.A. Vieta; S. Simon; J. Duran; M. Güell; M. Duran; L. Guillaumes
2012	Researchers’ Night 2011: Chemistry Everywhere. A Walk in Marie Curie Live	S. Simon; P.A. Vieta; L. Guillaumes; J. Duran; I. Aznar
2012	WEBQUEST AS A DIDACTIC TOOL IN PHYSICAL CHEMISTRY	S. Simon; M. Solà; E. Besalú; J.M. Luís; P. Salvador; S. Vyboishchikov; L. Blancafort; M. Duran
2008	Enhancing learning beyond the classroom: blogging and other social networking tools	Duran, M.; Simon, S.; Guillaumes Domenèch, L.; Sodupe Roure, M.; Ríos Font, R.; Constantino Aguilella, E.

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