Workshop Programme

WEDNESDAY 14th DECEMBER 2016

 


 

8:30-9:20 Registration opens
   
9:20-9:30

Opening address 
Peter Main, King's College London

   
9:30-10:10

Tutorial Lecture: David Wales, University of Cambridge, UK

 

Prediction of Structure, Dynamics and Thermodynamics from the Energy Landscapes Framework

10:10-10:30 Coffee Break
   
 

Chair: R. Ferrando, Università di Genova, Italy

10:30-11:10 Tutorial Lecture: Fernando Buendia, Universidad Nacional Autónoma de México
  Genetic Algorithm (TBC)
11:10-11:50

Tutorial Lecture: Georg Schusteritsch, University of Cambridge, UK

  Structure Prediction using Ab Initio Random Structure Searching
11:50-12:30

Tutorial Lecture:  Francesca Baletto, King's College London, UK

 

Modelling structural transitions at the nanoscale

12:30-12:50

Overleaf by John Hammersley 

12:50-14:00 Lunch break
   
 

Chair: C. Miranda, University of São Paulo, Brazil

14:00-14:40 Tutorial Lecture:  Robert Baldock, EPFL, Switzerland
 

Nested sampling for materials science

14:40-15:00

Tutorial Concluding Remarks

15:00-15:30

Karsten Reuter, Technical University Munich, Germany

 

Static or Dynamic? A First-Principles Multiscale Modeling Perspective on the Nature of the Surface of Operating Catalysts

15:30-15:45 Mikkel Jørgensen, Chalmers University of Technology, Sweden (Contributed Talk)
 

First-Principles Microkinetic Modeling of Methane Oxidation over Pd(100) and Pd(111)

15:45-16:00

Guido Falk von Rudorff, University College London, UK (Contributed Talk)

  Impact of the crystal surface on proton dynamics at the hematite/water interface
16:00-16:30 Coffee break
  Chair: K. Neyman, ICREA, Barcelona, Spain
16:30-17:00

Livia Bartok, University of Reading, UK

 

Studying the structure and freezing properties of a CuPt nanocluster

17:00-17:15

Andreas Hauser, Graz University of Technology, Austria (Contributed Talk)

 

Bimetallic nanoparticles formed in helium nanodroplets: Structural features and their dependence on temperature

17:15-17:30

Marianna Casavola, King's College London, UK (Contributed Talk)

 

New avenues towards nanostructured catalysts

17:30-18:00

Philippe Sautet, UCLA

  Structure-Energy-Activity relationships in Heterogeneous Catalysis - A view from theory 

 


THURSDAY 15TH DECEMBER 2016



 

 

Chair: A. Fortunelli, Consiglio Nazionale Delle Ricerche, Pisa, Italy

9:00-10:00

Keynote lecture: Stefan Vaida, Argonne National Laboratory

 

Cluster Size Effects in Catalysis, Electrocatalysis and Batterie

 10:00-10:30

Coffee break 

 

Chair: G. Pacchioni, Università Milano Bicocca, Italy

10:30-11:00

Riccardo Ferrando, Università di Genova, Italy

  Symmetry breaking in nanoalloys
11:00-11:15

Andrew Logsdail, Cardiff University, UK (contributed talk)

 

Computational insights into how to control the structure and chemistry of AuAg nanoparticles  

 11:15-11:45

Dmitri ScherbachovUniversity of Cambridge, UK 

 

Tunable thermodynamics of nanoalloys from the energy landscapes perspective

 11:45-12:00

Massimo Colombo, Istituto Italiano di Tecnologia, Genova, Italy (contributed talk)

 

Gas atmosphere induced transformations in bimetallic nanocrystals:  Understanding the role of nanocrystals properties and of the support

 12:00-12:30

Konstantin M. Neyman, ICREA, Barcelona

 

Sophisticated computational design of bimetallic nanocrystallites

 12:30-13:00

Chris-Kriton Skylaris, University of Southampton, UK

 

Large-scale DFT simulations of O adsorption on Pt nanoparticles

13:00-14:00

Lunch break

 

Chair: K. Reuter, Technical University Munich, Germany

 14:00-15:00

Keynote lecture: Richard Catlow, University College London, UK

 

Probing Nano-particle properties using Computation and Synchrotron Radiation

 15:00-15:15

Kevin Rossi, King's College London, UK (contributed talk)

 

Fingerprinting the non equivalent adsorption sites of a nanocluster to predict its catalytic properties

15:15-15:30

Ilker Demiroglu, University of Birmingham, UK (contributed talk)

 

Molecular adsorption on free and supported AuRh nanoparticles  

15:30-16:00 Coffee break 
 

Chair: L. Bartok, University of Reading, UK

16:00-16:30

Caetano Rodrigues Miranda, University of Sao Paulo, Brazil 

 

Applications of multiscale computational nanoscience towards sustainable energy

16:30-16:45

Alberto Roldan, Cardiff University, UK (contributed talk)

 

Stability of Supported Nin (n = 1-10) Clusters on ZrO2(111) and YSZ(111) Surfaces

16:45-17:15 Christian Papp, Universität Erlangen-Nürnberg, Germany
 

In-situ Studies of the Reactivity of Pt Model Catalysts: from Flat Surfaces to Nanoparticles

17:15-17:30 Tung Chun Lee, University College London. UK (contributed talk)
 

Novel fabrication platform for designer 3-D hybrid nanoparticles

17:30-18:00 Francesc Illas, Universitat de Barcelona, Spain
 

Modelling realistic of TiO2 nanoparticles for improved photocatalytic activity from density functional theory calculations

18:00-20:00  Poster Session & Wine reception

 

FRIDAY 16th DECEMBER 2016



 

Chair: A. Zayats, King's College London, UK

9:00-10:00

Keynote Lecture: Graham J. Hutchings, Cardiff University, UK

 

Catalysis using supported gold and palladium nanoalloy catalysts

10:00-10:30

Coffee break

 

Chair: S. Vajda, Argonne National Laboratory

10:30-11:00

Gianfranco Pacchioni, Università Milano Bicocca, Italy

 

CO oxidation on Au/TiO2 and Au/ZrO2 catalysts: role of oxide reducibility and nanostructuring

11:00-11:15

Amy MillerUniversity of Cambridge, UK (contributed talk)

 

Calculating the reactivity of metal surfaces using the chemical softness

11:15-11:45

Henrik Grönbeck, Chalmers University of Technology, Sweden

 

First principles kinetic modeling of methane oxidation over Pd and PdO

11:45-12:00

Salvatore Cosentino, KU Leuven, Belgium

 

Enhancement of the electrochemical activity of ZnO nanorods electrodes decorated with bimetallic AuPt nanoclusters

12:00-12:30

Laurent Piccolo, IRCELYON, Lyon, France

 

Improving the performances of metal catalysts through nanoalloying

 12:30-13:00

Alessandro Fortunelli, Consiglio Nazionale Delle Ricerche, Pisa, Italy

 

Exotic Nanostructured Catalysts: Nanoporous & Ultranano Clusters from Atomistic Simulations and Experiments

 13:00-14:00

Lunch Break

 

Chair - R. D'Agosta, Universidad del Pais Vasco, Spain

14:00-15:00 Keynote Lecture: Suljo Linic, University of Michigan, USA
 

Analysis of the Mechanism of Electrochemical Oxygen Reduction and Development of Ag- and Pt-alloy Catalysts for Low Temperature Fuel Cells

15:00-15:30  Hans-Christian Weissker, CNRS / AMU, France
 

Surface Plasmons in Elongated Noble-Metal Clusters -- Comparing Classical and TDDFT Calculations

15:30-15:45 Stefano Dal Forno, Imperial College London, UK (contributed talk)
 

Dependence of plasmon-induced hot-carrier properties on nanoparticle size- material and environment

15:45-16:15 Anatoly Zayats, King's College London, UK
 

Hot electron effects in plasmonics and metamaterials

16:15-16:30

Francesca Baletto: Closing Remarks & Poster Prize

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