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Issue Date	Title	Author(s)
20-Jan-2022	Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides	Mazheika, Aliaksei; Wang, Yang-Gang; Valero Montero, Rosendo; Viñes Solana, Francesc; Illas i Riera, Francesc; Ghiringelli, Luca M.; Levchenko, Sergey V.; Scheffler, Matthias
22-Jun-2021	Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubes	Mondelo-Martell, Manel; Huarte Larrañaga, Fermín
22-Dec-2021	Unravelling Morphological and Topological Energy Contributions of Metal Nanoparticles	Vega Dominguez, Lorena; Viñes Solana, Francesc; Neyman, Konstantin M.
6-Sep-2021	Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first‐principles study	Hmok, HLinh; Betancourt, I.; Martínez-Aguilar, E.; Ribas Ariño, Jordi; Raymond Herrera, Oscar
22-Jul-2021	Low temperature structures and magnetic interactions in the organic-based ferromagnetic and metamagnetic polymorphs of decamethylferrocenium 7,7,8,8-tetracyano- p-quinodimethanide, [FeCp*2]¿+[TCNQ]¿−	Lapidus, Saul H.; Stephens, Peter W.; Fumanal Quintana, María; Ribas Ariño, Jordi; Novoa Vide, Juan J.; DaSilva, Jack G.; Rheingold, Arnold L.; Miller, Joel S.
21-Dec-2021	Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods	Vidal, Daniel; Cirera Fernández, Jordi; Ribas Ariño, Jordi
5-Jul-2021	Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism	Fumanal Quintana, María; Jornet Somoza, Joaquim; Vela Llausí, Sergi; Novoa Vide, Juan J.; Ribas Ariño, Jordi; Deumal i Solé, Mercè
10-Jun-2021	Insights into the magnetism and phase transitions of organic radical-based materials	Deumal i Solé, Mercè; Vela Llausí, Sergi; Fumanal Quintana, María; Ribas Ariño, Jordi; Novoa Vide, Juan J.
11-Jan-2021	Twistable Dipolar Aryl Rings as Electric Field Actuated Conformational Molecular Switches	Jutglar Lozano, Kílian; Santiago Piera, Raul; Ribas Ariño, Jordi; Bromley, Stefan Thomas
12-Jul-2021	Exploiting Reaction-Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF	Calvo Galve, Néstor; Abrishamkar, Afshin; Sorrenti, Alessandro; Di Rienzo, Lorenzo; Satta, Mauro; D'Abramo, Marco; Coronado, Eugenio; De Mello, Andrew J.; Mínguez Espallargas, Guillem; Puigmartí-Luis, Josep
17-Jan-2022	From Simple Alkenes and CO2 to Fluorinated Carboxylic Acids: Computational Studies and Predictions	Echeverría, Jorge; Jover Modrego, Jesús
19-Jan-2022	Low-Valent Titanium Species Stabilized with Aluminum/Boron Hydride Fragments	Del Horno, Estefanía; Jover Modrego, Jesús; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
23-Dec-2020	Metal-Organic Nanocapsules with Functionalized s-Heptazine Ligands	Maxwell Villacorta, Lindley Andrés; Martinez, Hector; Martin-Rodriguez, Alejandro; Gómez Coca, Silvia; Rissanen, Kari; Ruiz Sabín, Eliseo
6-Jul-2020	Co/Fe(alpha-Alkyl-tpdt)(2) (x-): Alkyl-Substituted Cobalt and Iron Bis-dithiolenethiophenic Complexes	Silva, Rafaela A. L.; Santos, Rodrigo; Andrade, Marta M.; Santos, Isabel C.; Coutinho, Joana T.; Pereira, Laura C. J.; Waerenborgh, Joao C.; Vieira, Bruno J. C.; Cirera Fernández, Jordi; Ruiz Sabín, Eliseo; Almeida, Manuel; Belo, Dulce
24-Jul-2020	Tuning Single-Molecule Conductance in Metalloporphyrin-Based Wires via Supramolecular Interactions.	Aragonès, Albert C.; Martín Rodríguez, Alejandro; Aravena Ponce, Daniel Alejandro; Puigmartí-Luis, Josep; Amabilino, David B.; Aliaga-Alcalde, Núria; González Campo, Arántzazu; Ruiz Sabín, Eliseo; Díez Pérez, Ismael
18-Jun-2020	Assessment of the SCAN Functional for Spin-State Energies in Spin-Crossover Systems	Cirera Fernández, Jordi; Ruiz Sabín, Eliseo
28-Jun-2020	Dysprosium-based complexes with a flat pentadentate donor: a magnetic and ab initio study	Fondo, Matilde; Corredoira-Vázquez, Julio; Garcia-Deibe, Ana M.; Gómez Coca, Silvia; Ruiz Sabín, Eliseo; Sanmartín, Jesús
4-Jul-2019	Computational Modeling of Transition Temperatures in Spin-Crossover Systems	Cirera Fernández, Jordi; Ruiz Sabín, Eliseo
7-Aug-2020	Spin dynamics in single-molecule magnets and molecular qubits	Aravena Ponce, Daniel Alejandro; Ruiz Sabín, Eliseo
19-Jan-2021	Barnes Update Applied in the Gauss−Newton Method: An Improved Algorithm to Locate Bond Breaking Points	Bofill i Villà, Josep M.; Valero Montero, Rosendo; Ribas Ariño, Jordi; Quapp, Wolfgang

Recent Submissions

Determining the chemical ordering in nanoalloys by considering atomic coordination types

Mechanochemistry of degree two.

Revisiting the structure and properties of mid-valent monopentamethylcyclopentadienylchromium complexes

Bioengineering fascicle-like skeletal muscle bioactuators via pluronic-assisted co-axial 3D bioprinting (PACA-3D)

Exploring nickel-catalyzed organochalcogen synthesis via cross-coupling of benzonitrile and alkyl chalcogenols with computational tools