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AVANCES EN CATALISIS Y AROMATICIDAD [82]
DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO [69]
AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION [66]
MODELIZACION MULTIESCALAR EN (BIO)QUIMICA [60]
COMPUTEDRUG [53]
ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR [52]
BIDECASEOX [50]
CATALISIS PREDICTIVA PARA CAMBIAR EL ODEN SECUENCIAL ENTRE EXPERIMENTOS I CALCULOS [42]
ESCANEO COMPUTACIONAL DE RELACIONES ESTRUCTURA%2FACTIVIDAD DE CATALIZADORES DE OXIDACION DEL AGUA PARA LA GENERACION DE H2 [37]
DESCOMPOSICION EN EL ESPACIO REAL DE PROPIEDADES OPTICAS NO LINEALES PARA EL DISEÑO RACIONAL DE MATERIALES OPTOELECTRONICOS [36]
...Veure'n més

Objectius de desenvolupament sostenible

Jerarquia

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Critical thoughts on computing atom condensed Fukui functions

2007 Article

Bultinck, Patrick Fias, Stijn Alsenoy, Christian van Ayers, Paul W. et al.

Josep Carreras Barnés i l'evolució dels enzims

1995 Article

Miró i Ametller, Joan Vázquez Ramió, Eva

Conformations of poly{G}-poly{C} π stacks with high hole mobility

2008 Article

Voityuk, Alexander A.

Basis set superposition error-counterpoise corrected potential energy surfaces: application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes

1999 Article

Daza, Martha C. Dobado, J. A. Molina Molina, José Salvador Sedano, Pedro et al.

Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study

2008 Article

Voityuk, Alexander A.

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

1998 Article

Luis Luis, Josep Maria Martí, Josep Duran i Portas, Miquel Andrés, José Luís et al.

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

1997 Article

Luis Luis, Josep Maria Duran i Portas, Miquel Andrés, José Luís

Carles Cuadras i les probabilitats multivariants

1995 Article

Miró i Ametller, Joan Vázquez Ramió, Eva

Vibration and two-photon absorption

2002 Article

Bishop, David M. Luis Luis, Josep Maria Kirtman, Bernard

Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

2012 Article

Domingo Toro, Alex Rodríguez Fortea, Antonio Swart, Marcel Graaf, Coen de et al.

Synthetic Cyclolipopeptides Selective against Microbial, Plant and Animal Cell Targets by Incorporation of D-Amino Acids or Histidine

2016 Article

Vilà Roura, Sílvia Badosa Romañó, Esther Montesinos Seguí, Emilio Planas i Grabuleda, Marta et al.

Electron localization function at the correlated level

2006 Article

Matito i Gras, Eduard Silvi, Bernard Duran i Portas, Miquel Solà i Puig, Miquel

Triplet Mediated C−N Dissociation versus Internal Conversion in Electronically Excited N‑Methylpyrrole

2016-03-15 Article

Blancafort San José, Lluís Ovejas, Virginia Montero, Raúl Fernández Fernández, Marta et al.

El mètode APT (Auto Adjusting Perturbation Theory) de diagonalització de matrius

1997 Article

Carbó-Dorca, Ramon Besalú i Llorà, Emili

Formulació matricial de la teoria de pertorbacions de Rayleigh-Schrödringer: monodimensional

1996 Article

Besalú i Llorà, Emili Carbó-Dorca, Ramon

Operator expansion: definition and molecular integral applications

1995 Article

Carbó-Dorca, Ramon Besalú i Llorà, Emili Lobato, Miquel

Enric Canadell i la química teòrica

1997 Article

Miró i Ametller, Joan Vázquez Ramió, Eva

Serendipitous metal-catalyzed H-H/Si-H exchange

2014 Article

Nikonov, Georgii I. Vyboishchikov, Sergei F. Shirobokov, Oleg G. Simionescu, Razvan

Negative Fukui functions: new insights based on electronegativity equalization

2003 Article

Bultinck, Patrick Carbó-Dorca, Ramon Langenaeker, Wilfried

Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene

2005 Article

Luis Luis, Josep Maria Torrent Sucarrat, Miquel Solà i Puig, Miquel Bishop, David M. et al.

Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?

1996 Article

Torrent Sucarrat, Miquel Gili Trujillo, Pedro Duran i Portas, Miquel Solà i Puig, Miquel

Fuzzy set Theory and Quantum Chemistry

1987 Article

Carbó-Dorca, Ramon

Essential factors for control of the equilibrium in the reversible rearrangement of M3N@Ih-C80 fulleropyrrolidines: Exohedral functional groups versus endohedral metal clusters

2014-01-01 Article

Aroua, Safwan Garcia Borràs, Marc Osuna Oliveras, Sílvia Yamakoshi, Yoko

Catalytic C–S, C–Se, and C–P Cross-Coupling Reactions Mediated by a CuI/CuIII Redox Cycle

2012 Article

Font Molins, Marc Parella Coll, Teodor Costas Salgueiro, Miquel Ribas Salamaña, Xavi

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