Welcome

The impressive development in theoretical and simulation techniques in material

science during the last two decades has completely changed their role in real

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.

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.

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Theoretical Approaches inMaterials ScienceBarcelona, 14th November 2011

(C) 2011 ICMAB.ES

Program

9:00-9:10

Xavier Obradors

ICMAB-CSIC

Welcome

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

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

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Theoretical Approaches inMaterials ScienceBarcelona, 14th November 2011

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

Organizing Committee

ICMAB- CSIC DEPARTMENT OF MATERIALS SIMULATION AND THEORY

ICMAB - CSIC TRAINING AND SEMINARS COMMITTEE

President:

Dr. Lourdes FÀBREGA

Members:

Dr. Rosario NÚÑEZ

Dr. Gerard TOBIAS

Mr. Ignasi FINA

Technical assistant:

Mrs. Mariona VÁZQUEZ

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Theoretical Approaches inMaterials ScienceBarcelona, 14th November 2011

(C) 2011 ICMAB.ES

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REGISTRATION ONLINECLOSED

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

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.

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VenueAddress:

Institut de Ciència de Materials de Barcelona

Consejo Superior de Investigaciones Científicas

Campus de la Universitat Autònoma de Barcelona

08193 Bellaterra, Catalunya, Espanya

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Theoretical Approaches inMaterials ScienceBarcelona, 14th November 2011

14th NOVEMBER 2011

INSCRIPTION: www.icmab.cat/theo2011CONSEJO SUPERIOR DE INVESTIGACIONES CIENTÍFICAS

PROGRAM

9:00-9:10Xavier Obradors ICMAB-CSIC

Welcome

9:10-9:20 Enric CanadellICMAB-CSIC

Introduction

9:20-10:10Agustí LledósUniversitat Autònoma de Barcelona What do molecules do and how to see them without glasses

10:10-11:00Javier JunqueraUniversidad de Cantabria Unveiling exotic properties of oxide interfaces with density functional theory

11:00-11:30Coffee Break

11:30-12:20Marino ArroyoUniversitat Politècnica de Catalunya Linking predictive simulations with experiments in small-scale mechanics: three examples.

12:20-13:10Fernando BresmeImperial College, London

Simulation of heat transfer in nanoscale interfaces and thermo-molecular effects

13:10-15:20Lunch (not included)

15:20-16:10Rubén PérezUniversidad 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

16:10-17:00Teresa CastánUniversitat de Barcelona

Precursor Textures in Ferroic Materials

Theoretical Approaches in Materials Science

Sala d’Actes ICMABINSTITUT DE CIÈNCIA DE

MATERIALS DE BARCELONA (CSIC)Campus UAB, Bellaterra

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2011