Departament de Química

Departament de Química

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Autor/a

Matèria

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Tipus

Llengua (ISO)

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Programa de finançament

Projecte

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 [70]
AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION [69]
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 [53]
BIDECASEOX [50]
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]
RYC-2009-05226 [34]
...Veure'n més

Objectius de desenvolupament sostenible

Jerarquia

Col·leccions en aquesta comunitat

Ara es mostren els documents 1-24 de 1313

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Photophysics of fulvene under the non-resonant stark effect: shaping the conical intersection seam

2013 Article

Ruiz-Barragán, Sergi Blancafort San José, Lluís

Assessment of the effect of UV and chlorination in the transformation of fragrances in aqueous samples

2015-01-01 Article

Godayol Boix, Anna González Olmos, Rafael Sánchez Navarro, Juan Manuel Anticó i Daró, Ma. Enriqueta

Predicció dels períodes de les seques

1988 Article

Besalú i Llorà, Emili Mestres i López, Jordi Vilardell i Coderch, Pere Casamitjana, Xavier

Variational calculation of static and dynamic vibrational nonlinear optical properties

2007 Article

Luis Luis, Josep Maria Torrent Sucarrat, Miquel Christiansen, Ove Kirtman, Bernard

The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization

2005 Article

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

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

1996 Article

Simon i Rabasseda, Sílvia Duran i Portas, Miquel Dannenberg, J. J.

Variational calculation of vibrational linear and nonlinear optical properties

2005 Article

Torrent Sucarrat, Miquel Luis Luis, Josep Maria Kirtman, Bernard

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

1997 Article

Simon i Rabasseda, Sílvia Duran i Portas, Miquel

Critical analysis and extension of the Hirshfeld atoms in molecules

2007 Article

Bultinck, Patrick Alsenoy, Christian van Ayers, Paul W. Carbó-Dorca, Ramon

Two complementary molecular energy decomposition schemes: the Mayer and Ziegler-Rauk methods in comparison

2008 Article

Vyboishchikov, Sergei F. Krapp, Andreas Frenking, Gernot

A new efficient approach to the direct restricted active space self-consistent field method

2003 Article

Klene, Michael Robb, Michael A. Blancafort San José, Lluís Frisch, Michael J.

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

2000 Article

Fradera i Llinàs, Xavier Duran i Portas, Miquel Mestres i López, Jordi

Energy partitioning for "fuzzy" atoms

2004 Article

Salvador Sedano, Pedro Mayer, István

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

2008 Article

Kirtman, Bernard Luis Luis, Josep Maria

Regioselectividad en fullerenos, una visión computacional

2012 Article

Swart, Marcel Osuna Oliveras, Sílvia Garcia Borràs, Marc Luis Luis, Josep Maria et al.

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

2003 Article

Poater i Teixidor, Jordi Lenthe, Erik van‏ Baerends, Evert Jan

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3

2009 Article

Luis Luis, Josep Maria Reis, Heribert Papadopoulos, Manthos G. Kirtman, Bernard

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

2004 Article

Torrent Sucarrat, Miquel Luis Luis, Josep Maria Duran i Portas, Miquel Solà i Puig, Miquel

Panorama de la ignorancia

1996 Article

Miró i Ametller, Joan

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

1993 Article

Martí, Josep Bishop, David M.

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

1999 Article

Salvador Sedano, Pedro Duran i Portas, Miquel

Linear response functions for a vibrational configuration interaction state

2006 Article

Christiansen, Ove Kongsted, Jacob Paterson, Martin J. Luis Luis, Josep Maria

Negative Fukui functions: new insights based on electronegativity equalization

2003 Article

Bultinck, Patrick Carbó-Dorca, Ramon Langenaeker, Wilfried

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

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