New Trends Of Computational Chemistry in Industry


Horari

4a Escola d'Estiu XRQTC

Horari

Propietats Físiques i Químiques de Polioxometal•lats (Universitat de Barcelona)

Monday 14th June

9:30- 10:20 Synthesis of Polyoxometalates from small to gigantic clusters, Leroy Cronin, Glasgow University

10:30- 11:20 Structural characterisation of clusters using crystallography and mass spectrometry, Leroy Cronin, Glasgow University

11:30-12:00 Coffee-Break

12:00-12:50  Electronic, Structural and Redox Properties of Polyoxometalates, Josep M. Poblet, Universitat Rovira i Virgili, Tarragona

13:00- 14:50 Molecular Simulations of Metal-Oxide Nano-clusters: Achievements and Challenges, Carles Bo, ICIQ, Tarragona

14:00-15:00 Lunch

15:30- 16:20 Magnetic Properties I, Modesto Clemente-Juan, Universidad de Valencia

16:30-16:50 Magnetic Properties II, An ab initio approach, Nicolas Suad, Université Paul Sabatier

17:30-18:00 Coffee-Break

18:00-18:50 Growing Mechanism of Polyoxotungstates. A Metadynamics Approach, Antonio Rodríguez-Fortea, Universitat Rovira i Virgili, Tarragona

19:00-19:50 Catalytical Properties of Transition Metal Derivatives of Polyoxometalates. A Computational Approach, Jordi J. Carbo. Universitat Rovira i Virgili, Tarragona

 

 

Líquids Iònics a Temperatura Ambient: Síntesi, Aplicacions i Modelització Teòrica (Universitat de Barcelona)

Tuesday 15th June

9:30- 10:20 Synthesis of ILs and their applications in Synthesis I, Tom Welton, Imperial College London (UK)

10:20-11:10 Synthesis of ILs and their applications in Synthesis II, Tom Welton, Imperial College London (UK)

11:10-11:40 Coffee-Break

11:40-12:30 Applications of ILs in Chemical Engineering and Green Chemistry I, João A. P. Coutinho, Universidade de Aveiro (Portugal)

12:30-13:20 Applications of ILs in Chemical Engineering and Green Chemistry II, João A. P. Coutinho, Universidade de Aveiro (Portugal)

13:20-14:50  Lunch

14:50–15:40 Structural and thermodynamic properties of ionic liquids using Molecular Dynamics simulation I, Jose Nuno Canongia Lopes, Universidade Técnica de Lisboa (Portugal)

15:40-16:30  Structural and thermodynamic properties of ionic liquids using Molecular Dynamics simulation  II, Jose Nuno Canongia Lopes, Universidade Técnica de Lisboa (Portugal)

16:30-17:00 Coffee-Break

17:00–17:50 Multiscale modelling of ionic fluids: from electronic structure computations to charged-bead models. Mario Del Popolo, Queen's University Belfast (UK)

17:50–18:40 Simulating ionic liquids at interfaces. Mario Del Popolo, Queen's University Belfast (UK)

18:40–18:30 Theoretical Modelling of ILs, a statistical mechanics approach. Lourdes Vega, MATGAS (Barcelona)

 

Python Aplicat a la Química Computacional i Modelització Molecular (Universitat Autònoma de Barcelona)

Wednesday 16th June

9:00-10:00 Registration

10:00-11:00 Introduction to Python, R. Crehuet and J.-D. Maréchal, Universitat and Universitat Autònoma de Barcelona, Spain

11:00-11:30 Coffee break

11:30-13:00 Introduction to Python, R. Crehuet and J.-D. Maréchal, Universitat and Universitat Autònoma de Barcelona, Spain

13:00-14:00 Lunch

14:00-16:00 Introduction to Numerical Python, R. Crehuet, Universitat de Barcelona, Spain

16:00-16:30 Coffee Break

16:30–17:30 A first applicative case, O. Vendrell, University of Heidelberg, Germany


Thursday 17th June

9:00 – 11:00 Molecular Manipulation and Visualization, C. Huang, Project leader Chimera, University of California, San Francisco, U.S.A

11:00-11:30 Coffee Break

11:30-13:00 Molecular Manipulation and Visualization, C. Huang, Project leader Chimera, University of California, San Francisco, U.S.A

13:00-14:00 Lunch

14:00-15:30  Molecular Modeling ToolKit, K. Hinsen, Main author of MMTK, University of Orleans, France

15:30-16:00 Coffee Break

16:00-17.30 Molecular Modeling ToolKit, K. Hinsen, Main author of MMTK, University of Orleans, France

Friday 18th June

9:00-11:00 Scientific Analysis and Graphical Representation, J. Hunter and F. Perez, Main authors of Matplotlib and Ipython, University of Chicago and Colorado, U.S.A

11:00-11.30 Coffee break

11:30-13:00 Scientific Analysis and Graphical Representation, J. Hunter and F. Perez, Main authors of Matplotlib and Ipython, University of Chicago and Colorado, U.S.A

13:00-14:00 Lunch

14:00-17:30 Challenge