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Issue Date	Title	Author(s)
8-May-2019	A model for a driven Frenkel-Kontorova chain	Quapp, Wolfgang; Bofill i Villà, Josep M.
5-Feb-2016	Disclosing the Ligand- and Solvent-Induced Changes on the Spin Transition and Optical Properties of Fe(II)-Indazolylpyridine Complexes	Vela Llausí, Sergi; Gourlaouen, Cristophe; Fumanal Quintana, María; Ribas Ariño, Jordi
30-Oct-2018	Modeling and subtleties of K-Ras and Calmodulin interaction	Garrido, Eduardo; Lázaro, Juan; Jaumot i Pijoan, Montserrat; Agell i Jané, Neus; Rubio Martínez, Jaime
5-Apr-2018	Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes	Costa Sala, Ramon; Reta Mañeru, Daniel; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
24-Jul-2018	Element-Selective Molecular Charge Transport Characteristics of Binuclear Copper(II)-Lanthanide(III) Complexes	Schmitz, Sebastian; Kovalchuk, Andrew; Martín Rodríguez, Alejandro; van Leusen, Jan; Izarova, Natalya V.; Bourone, Svenja D. M.; Ai, Yong; Ruiz Sabín, Eliseo; Chiechi, Ryan C.; Kögerler, Paul; Monakhov, Kirill Yu.
30-Apr-2010	Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids	Zwijnenburg, M. A.; Illas i Riera, Francesc; Bromley, Stefan Thomas
21-Jul-2010	Prospective role of multicenter bonding for efficient and selective hydrogen transport	Stradi, Daniele; Illas i Riera, Francesc; Bromley, Stefan Thomas
17-Jan-2018	A Multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors	Granadino Roldán, José M.; Garzón, Andrés; Gómez Gutiérrez, Patrícia; Pasamontes Funes, Ignacio; Tomás Belenguer, Maria Santos; Rubio Martínez, Jaime
13-Jun-2013	Nanofilm versus Bulk Polymorphism in Wurtzite Materials	Demiroglu, Ilker; Bromley, Stefan Thomas
7-Feb-2017	Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analogues	Vásquez Espinal, Alejandro; Poater i Teixidor, Jordi; Solà, Miquel; Tiznado, Willian; Islas, Rafael
4-Aug-2016	Exploring the validity of the Glidewell-Lloyd extension of Clar's pi-sextet rule: assessment from polycyclic conjugated hydrocarbons	El Bakouri, Ouissam; Poater i Teixidor, Jordi; Feixas, Ferran; Solà, Miquel
31-Aug-2016	Planar vs. three-dimensional X-6(2-), X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach	El Bakouri, Ouissam; Solà, Miquel; Poater i Teixidor, Jordi
12-Apr-2016	Tuning Crystal Ordering, Electronic Structure, and Morphology in Organic Semiconductors: Tetrathiafulvalenes as a Model Case	Pfattner, Raphael; Bromley, Stefan Thomas; Rovira i Angulo, Concepció; Mas Torrent, Marta
8-Feb-2016	Pyridinethiolate titanocene metalloligands and their self-assembly reactions to yield early-late metallamacrocycles	Ferrer García, Montserrat; Gomez-Bautista, Daniel; Gutiérrez i Currius, Albert; Orduña Marco, Guillermo; Oro, Luis A.; Pérez Torrente, Jesús J.; Rossell Alfonso, Oriol; Ruiz Sabín, Eliseo
1-Jun-2016	Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) Complexes	Branzea, Diana G.; Pop, Flavia; Auban-Senzier, Pascale; Clerac, Rodolphe; Alemany i Cahner, Pere; Canadell, Enric, 1950-; Avarvari, Narcis
1-May-2015	Kondo Effect in a Neutral and Stable All Organic Radical Single Molecule Break Junction	Frisenda, Riccardo; Gaudenzi, Rocco; Franco, Carlos; Mas Torrent, Marta; Rovira i Angulo, Concepció; Veciana, Jaume; Alcón Rovira, Isaac; Bromley, Stefan Thomas; Burzurí, Enrique; van der Zant, Herre S. J.
18-Jan-2018	Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology	Viñes Solana, Francesc; Konstantatos, Gerasimos; Illas i Riera, Francesc
1-Oct-2017	Identification of Potential Small Molecule Binding Pockets in p38 alpha MAP Kinase	Gómez Gutiérrez, Patrícia; Rubio Martínez, Jaime; Perez, Juan J.
1-Nov-2017	Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations	Rubio Martínez, Jaime; Santos Tomas, M.; Perez, Juan J.
17-May-2016	Atomic and molecular data for spacecraft re-entry plasmas	Celiberto, Roberto; Armenise, Iole; Cacciatore, M.; Capitelli, Mario; Esposito, Fabrizio; Gamallo Belmonte, Pablo; Janev, R. K.; Laganà, Antonio; Laporta, Vincenzo; Laricchiuta, Annarita; Lombardi, Andrea; Rutigliano, Maria; Sayós Ortega, Ramón; Tennyson, Jonathan; Wadehra, J. M.

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