Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Collection home page

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 15 of 15
Issue DateTitleAuthor(s)
7-Feb-2017Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analoguesVásquez Espinal, Alejandro; Poater i Teixidor, Jordi.; Solà, Miquel; Tiznado, Willian; Islas, Rafael
4-Aug-2016Exploring the validity of the Glidewell-Lloyd extension of Clar's pi-sextet rule: assessment from polycyclic conjugated hydrocarbonsEl Bakouri, Ouissam; Poater i Teixidor, Jordi; Feixas, Ferran; Solà, Miquel
31-Aug-2016Planar 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 approachEl Bakouri, Ouissam; Solà, Miquel; Poater i Teixidor, Jordi
12-Apr-2016Tuning Crystal Ordering, Electronic Structure, and Morphology in Organic Semiconductors: Tetrathiafulvalenes as a Model CasePfattner, Raphael; Bromley, Stefan Thomas; Rovira, Concepció; Mas Torrent, Marta
8-Feb-2016Pyridinethiolate titanocene metalloligands and their self-assembly reactions to yield early-late metallamacrocyclesFerrer García, Montserrat; Gomez-Bautista, Daniel; Gutiérrez i Currius; Orduña-Marco, Guillermo; Oro, Luis A.; Pérez-Torrente, Jesús J.; Rossell, Oriol; Ruiz Sabín, Eliseo
1-Jun-2016Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) ComplexesBranzea, Diana G.; Pop, Flavia; Auban Senzier, Pascale; Clerac, Rodolphe; Alemany i Cahner, Pere; Canadell, Enric; Avarvari, Narcis
1-May-2015Kondo Effect in a Neutral and Stable All Organic Radical Single Molecule Break JunctionFrisenda, Riccardo; Gaudenzi, Rocco; Franco, Carlos; Mas Torrent, Marta; Rovira, Concepció; Veciana, Jaume; Alcon, Isaac; Bromley, Stefan Thomas; Burzuri, Enrique; van der Zant, Herre S. J.
18-Jan-2018Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle MorphologyViñes Solana, Francesc; Konstantatos, Gerasimos; Illas i Riera, Francesc
1-Oct-2017Identification of Potential Small Molecule Binding Pockets in p38 alpha MAP KinaseGomez Gutierrez, Patricia; Rubio Martínez, Jaime; Perez, Juan J.
1-Nov-2017Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulationsRubio Martínez, Jaime; Santos Tomas, M.; Perez, Juan J.
17-May-2016Atomic and molecular data for spacecraft re-entry plasmasCeliberto, Roberto; Armenise, Iole; Cacciatore, M.; Capitelli, Mario; Esposito, Fabrizio; Gamallo Belmonte, Pablo; Janev, R. K.; Lagana, Antonio; Laporta, Vincenzo; Laricchiuta, Annarita; Lombardi, Andrea; Rutigliano, Maria; Sayós Ortega, Ramón; Tennyson, Jonathan; Wadehra, J. M.
1-Aug-2017An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysisBofill i Villà, Josep M.; Ribas Ariño, Jordi; García, Sergio Pablo; Quapp, Wolfgang
3-Apr-2017The role of Li+ ions in the gas phase dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH molecules studied by radiofrequency-guided ion beams techniques and ab initio methodsLópez, E.; Lucas Alcorta, José María; Andrés Llopis, Jaime de; Albertí i Wirsing, Margarida; Bofill i Villà, Josep M.; Aguilar Navarro, Antonio
Jun-2017Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative casePueyo Bellafont, Noèlia; Bagus, Paul S.; Sousa Romero, Carmen; Illas i Riera, Francesc
7-Feb-2017Structural properties, Judd-Ofelt calculations, and near infrared to visible photon up-conversion in Er3+/Yb3+ doped BaTiO3 phosphors under excitation at 1500 nmVega, M.; Alemany i Cahner, Pere; Martin, I. R.; Llanos, J.
Collection's Items (Sorted by Submit Date in Descending order): 1 to 15 of 15