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5th IQTCUB Symposium

We are glad to announce the fifth IQTCUB Symposium that will take place on 30th of May of 2014 in the Faculty of Chemistry from the University of Barcelona at Aula Enric Casassas.

Here you have the Symposium programme where you may see the abstract of each talk clicking on its title.


Institut de Química Teòrica i Computacional de la UB

30 de maig de 2014, Aula Enric Casassas,

Facultat de Química, Universitat de Barcelona


9:30  –  9:45


Jordi Alberch, Vicerector de Recerca, Innovació i Transferència

Pere Ll. Cabot, Degà de la Facultat de Química

9:45  –  9:50


Francesc Illas, Director of IQTCUB

9:50  – 10:50

Determining Optical Spectra with Theory: an Easy Challenge?

Denis Jacquemin (Université de Nantes)

10.50 – 11:15

Spin Tricks in the Reactivity of Transition Metal Nitrene Complexes

Feliu Maseras (ICIQ)

11:15 – 11:30

First and Second Order Phase Transitions in Dithiazolyl- based Materials

Sergi Vela (IQTCUB, Universitat de Barcelona)

11:30 – 12:15

Coffee Break & Poster Session

12:15 – 12:40

Theoretical Characterization of Molecular Metal Oxides. Challenging Cases

Xavier López (Universitat Rovira i Virgili)

12:40 – 13:05

Cost-Effective Catalysis on Early Transition Metal Carbides

Francesc Viñes (IQTCUB, Universitat de Barcelona)

13:05 – 13:30

Mapping Enzyme Engineering by Computational Tools

Víctor Guallar (ICREA, BSC-IRB)



Francesc Illas, Director of IQTCUB

13:45 – open

Lunch & Poster Session


Download this programme here.