UK's HPC Materials Chemistry Consortium

Wednesday 28^th March

10:30-12:30

Allocation of resources

Roberts 106

Buffet Lunch (Foster Court 101)

13:10-13:20

Richard Catlow

Welcome and Opening remarks

13:20-13:30

Environment

Chair: J Harding 

13:30-13:55

R.J. Broadbent

Towards a Multi-Scale Model for Nano-porous Membranes

13:55-14:20

Eva Zarkadoula

Molecular Dynamics Simulations of High-energy Radiation Damage in Nuclear Power and Fusion Applications

14:20-14:45

M. Patel

Water Adsorption on Rutile TiO2(110) for Applications in Solar Hydrogen Production

Coffee (Foster Court 101)

15:15-15:25

Quantum (optical) Devices

Chair: N Harrison 

15:25-15:50

Romi K. Korotana

A Hybrid-exchange Density Functional Study of La1-xCaxMnO3 as a candidate material for Magnetic Refrigeration

15:50-16:15

Alexey A. Sokol

Point defects and the origin of p-type behaviour of GaN

16:15-16:40

Giuseppe Mallia

Electronic transport in conjugated polymers

16:45-17:25

Christian Schön

Invited Talk: Energy landscape exploration and synthesis modeling

17:30-19:00

Poster Session (Foster Court 101)

Thursday 29^th March

09:10-09:20

Biomaterials

Chair: N de Leeuw

09:20-09:45

Colin L. Freeman

Hard-soft interfaces and the control of crystal growth

09:45-10:10

Po-hung Wang

Blocking of Gas Diffusion in [NiFe]-hydrogenase Mutants: A Mechanistic Picture from Multiscale Simulation

10:10-10:35

Richard I Ainsworth

Molecular dynamics study of phosphate-based bioglasses

Coffee (Foster Court 101)

11:05-11:15

Nanostructures and Defects

Chair: A Shluger 

11:15-11:40

Anna V. Kimmel

Modelling of BaTiO3:SiO2 core-shell particles interface

11:40-12:05

Ricardo Grau-Crespo

Band gap control via tuning of inversion degree in CdIn2S4 spinel

12:05-12:30

Keith P. McKenna

2D Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

12:30-12:55

Paul C. Jennings

Theoretical Investigations of Clusters for Potential PEMFC Electrocatalysts

Buffet Lunch (Foster Court 101)

14:00-14:10

Energy Technology

Chair: MS Islam 

14:10-14:35

Derek S. Middlemiss

First Principles Approaches to Understanding the NMR Parameters of Energy Materials

14:35-15:00

Christopher M. Collins

Utilizing theory in the search for new layered perovskite materials for SOFC cathodes

15:00-15:25

Chris Eames

Lithium-ion batteries from rust and sand

15:25-15:50

David A. Tompsett

Electrochemical and Surface Properties of beta-MnO2 and alpha-MnO2

Coffee (Foster Court 101)

16:20-17:00

Stefan Bromley

Invited Talk: Recent discoveries from Barcelona

17:00-17:40

Joachim Sauer

Invited Talk: Ab initio modelling of solid oxid catalysts and catalytic reactions

19:00-22:00

Conference Meal (JBR)

Friday 30^th March

09:10-09:20

Reactivity

Chair: D Willock 

09:20-09:45

Glenn Jones

Environmental Catalysis : Towards Multi-scale Computational Catalysis

09:45-10:10

Erlend R. M. Davidson

H2 formation on graphene: the combined role of dispersion and quantum tunnelling

10:10-10:35

Marco Molinari

Water Adsorption on Stoichiometric and Reduced Surfaces of Ceria

10:35-11:00

Crispin Cooper

Computation Modeling Studies of YSZ Materials for Catalytic Methane Oxidation

Coffee (Foster Court 101)

11:30-11:40

Surfaces and Interfaces

Chair: B Slater 

11:40-12:05

Matthew Watkins

Adsorption of magnetic molecules on insulating surfaces

12:05-12:30

Raimondas Galvelis

The Energy Landscape of Zeolitic Imidazolate Frameworks (ZIF) with Functionalized Linkers

12:30-12:55

Graeme M. Day

Structure prediction of molecular organic crystals

12:55-13:20

Gabriele Tocci

Hydrogen bonding and proton transfer dynamics at the liquid water-ZnO interface from first principles

13:20-13:30

Closing remarks

Executive Committee Meeting (KLB 13:30-15:00)