1. Home Program Committee Registration Venue Contact
Theoretical Approaches in
Materials Science
Barcelona, 14th November 2011
theo2011 Welcome
Home
Program The impressive development in theoretical and simulation techniques in material
Committee science during the last two decades has completely changed their role in real
Registration
research. They are emerging as powerful tools which can often be used hand-by-hand
with experimental techniques to understand and/or predict new phenomena.
Venue
Contact
The number of different theoretical techniques available is as diverse as materials
science and it may be difficult for an experimental materials scientist to have a hint
on those which can be of interest for a given project. The aim of this workshop is to
make an overview of some of the wider range approaches which can lead to a more
productive interaction between theoreticians and experimentalists in material
science.
Molecular systems, interfaces, membranes, nanostructures, etc. require different
ways to approach their structure and/or properties. The six lectures will try to
present a pedagogically oriented and broad view of different theoretical approaches
and their application to contemporary problems dealing with such materials.
Poster
(C) 2011 ICMAB.ES

2. Home Program Committee Registration Venue Contact
Theoretical Approaches in
Materials Science
Barcelona, 14th November 2011
theo2011 Program
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Program
Committee 9:00-9:10
Registration Xavier Obradors
Venue
ICMAB-CSIC
Welcome
Contact
9:10-9:20
Enric Canadell
ICMAB-CSIC
Introduction
9:20-10:10
Agustí Lledós
Universitat Autònoma de Barcelona
What do molecules do and how to see them without glasses
Poster 10:10-11:00
Javier Junquera
Universidad de Cantabria
Unveiling exotic properties of oxide interfaces with density functional theory
11:00-11:30
Coffee Break
11:30-12:20
Marino Arroyo
Universitat Politècnica de Catalunya
Linking predictive simulations with experiments in small-scale mechanics: three
examples.
12:20-13:10

3. Fernando Bresme
Imperial College, London
Simulation of heat transfer in nanoscale interfaces and thermo-molecular effects
13:10-15:20
Lunch (not included)
15:20-16:10
Rubén Pérez
Universidad Autónoma de Madrid
Probing nanostructures with forces and currents: From atomic-scale contrast on
graphene and carbon nanotubes to heterofullerene synthesis with planar aromatic
precursors
16:10-17:00
Teresa Castán
Universitat de Barcelona
Precursor Textures in Ferroic Materials
(C) 2011 ICMAB.ES

4. Home Program Committee Registration Venue Contact
Theoretical Approaches in
Materials Science
Barcelona, 14th November 2011
theo2011 Organizing Committee
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Program
Committee
ICMAB- CSIC DEPARTMENT OF MATERIALS SIMULATION AND THEORY
Registration
ICMAB - CSIC TRAINING AND SEMINARS COMMITTEE
Venue President:
Contact Dr. Lourdes FÀBREGA
Members:
Dr. Rosario NÚÑEZ
Dr. Gerard TOBIAS
Mr. Ignasi FINA
Technical assistant:
Mrs. Mariona VÁZQUEZ
Poster
(C) 2011 ICMAB.ES

5. Home Program Committee Registration Venue Contact
Theoretical Approaches in
Materials Science
Barcelona, 14th November 2011
theo2011 Registration
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Program
Committee
Registration
REGISTRATION ONLINE
Venue CLOSED
Contact
But inscription by e-mail is possible contacting Mariona Vázquez:
mvazquez@icmab.es
Payment Method:
CSIC and ICMAB members
Do not make a bank transfer. An internal compensation will be done.
Rest of Participants
Poster
Making a bank transfer order to:
Fundació Empresa i Ciencia
NIF: G-08887721
Campus UAB, Edifici A (Rectorat)
08193 Bellaterra.
nº de cuenta: 2100 0424 3902 0014 5951
NOTE: Please, specify 'to ICMAB' clearly on the bank transfer.

6. Home Program Committee Registration Venue Contact
Theoretical Approaches in
Materials Science
Barcelona, 14th November 2011
theo2011 Venue
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Address:
Program
Institut de Ciència de Materials de Barcelona
Committee
Consejo Superior de Investigaciones Científicas
Registration Campus de la Universitat Autònoma de Barcelona
Venue 08193 Bellaterra, Catalunya, Espanya
Contact
Poster

7. Home Program Committee Registration Venue Contact
Theoretical Approaches in
Materials Science
Barcelona, 14th November 2011
theo2011 contact
Home
Program
Committee
Mariona Vázquez
Registration mvazquez@icmab.es
Venue
Contact
Poster

8. Theoretical
Approaches in
Materials
Science
PROGRAM
9:00-9:10 11:30-12:20 15:20-16:10
Xavier Obradors Marino Arroyo Rubén Pérez
ICMAB-CSIC Universitat Politècnica de Catalunya Universidad Autónoma de Madrid
Welcome Linking predictive simulations with Probing nanostructures with forces and
experiments in small-scale mechanics: three currents: From atomic-scale contrast
examples. on graphene and carbon nanotubes to
9:10-9:20 heterofullerene synthesis with planar
aromatic precursors
Enric Canadell 12:20-13:10
ICMAB-CSIC Fernando Bresme
Introduction Imperial College, London 16:10-17:00
Simulation of heat transfer in nanoscale Teresa Castán
9:20-10:10 interfaces and thermo-molecular effects
Universitat de Barcelona
Agustí Lledós
Universitat Autònoma de Barcelona Precursor Textures in Ferroic Materials
What do molecules do and how to s ee 13:10-15:20
them without glass es
Lunch (not included)
10:10-11:00
Javier Junquera
Universidad de Cantabria
14 th NOVEMBER 2011
Unveiling exotic properties of oxide
interfaces with density functional theory
11:00-11:30
Coffee Break Sala d’Actes ICMAB
INSTITUT DE CIÈNCIA DE
MATERIALS DE BARCELONA (CSIC)
Campus UAB, Bellaterra
jags2011
INSCRIPTION: www.icmab.cat/theo2011
CONSEJO SUPERIOR DE INVESTIGACIONES CIENTÍFICAS