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Monday 7th
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11:00-13:10
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1st
session
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Chairman: D Wales
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11:00-11:05
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Welcome
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11:05-11:45
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Sally Price
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Crystal energy landscapes for
organic systems
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11:45-12:10
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Aldi Asmadi
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Crystal structure prediction
using tailor-made force fields and a hybrid DFT method: Three small and rigid
molecules
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12:10-12:35
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Hisashi Okumura
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Temperature and pressure
dependences of peptide conformation studied by multibaric-multithermal
molecular dynamics simulations
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12:35-13:10
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Leonidas Kapsokalivas
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Population based local search
for protein folding simulations
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Lunch (Balcony Rooms)
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14:10-15:40
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2nd
session
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Chairman: JJ Bel
Bruno
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14:10-14:50
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Michael O’Keeffe
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The role of geometry in
structure prediction and synthesis
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14:50-15:15
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Laurent A. Baumes
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Zeolite structure prediction
using a parallel implementation of genetic algorithms on General-Purpose
Graphic Processing Units (GPGPU) card
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15:15-15:40
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Michael W. Deem
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Computational
discovery of new zeolite-like materials
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Coffee (Balcony Rooms)
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16:10-16:50
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3rd
session
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Chairman: C
Schön
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16:10-16:50
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David Wales
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Energy landscapes of clusters,
glasses, and biomolecules
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16:50-17:15
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Andreas A. Albrecht
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Local search methods for protein
folding simulation in lattice models
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17:15-17:40
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Miriam Marqués
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Potassium under pressure: a
pseudobinary ionic compound
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17:40-19:30
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Poster Session (Balcony Rooms)
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Dinner (Restaurant on ground floor)
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Tuesday 8th
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09:10-11:00
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4th
session
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Chairman: C Mellot-D
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09:10-09:50
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John Kendrick
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Solid state density function
theory applied to crystal structure prediction of organic molecules
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09:50-10:15
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Graeme M. Day
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Developments in methods for
crystal structure prediction of flexible organic molecules
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10:15-10:40
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Panagiotis G. Karamertzanis
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Crystal structure prediction for
flexible, multi-component systems
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10:40-11:00
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Aron Walsh
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Global and local minimum
structures for clusters of (In2O3)n
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Coffee (Balcony Rooms)
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11:30-12:50
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5th
session
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Chairman: M
M O’Keeffe
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11:30-12:10
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Caroline Mellot-Draznieks
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Structure
prediction in hybrid organic-inorganic frameworks
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12:10-12:35
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Geoffroy Hautier
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Finding nature's missing ternary
oxides? Combining machine learning with ab initio computations to accelerate
new compounds discovery.
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12:35-12:50
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Martijn A. Zwijnenburg
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Rationalising polymorphism of
inorganic compounds
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Lunch (Restaurant on ground floor)
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14:10-15:40
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6th
session
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Chairman: J Kendrick
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14:10-14:50
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Christian Schön
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Energy landscape exploration
methods for the structure prediction of inorganic solids
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14:50-15:15
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Christian L. Müller
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Searching potential energy
surfaces with the Covariance Matrix Adaptation Evolution Strategy
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15:15-15:40
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Hakim Meskine
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Reconstructions of the polar ZnO
(0001) surface
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Coffee (Balcony Rooms)
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16:10-17:40
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7th
session
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Chairman: PM Rodger
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16:10-16:50
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Joseph J. Bel Bruno
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Semiconductor cluster formation
in isolation and on surfaces
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16:50-17:15
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James A. Elliott
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Structure prediction of
transition metal catalyst particles for catalytic synthesis of carbon
nanotubes
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17:15-17:40
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Stefan T. Bromley
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Unexpected persistence of magic
cluster stability in ultrathin semiconductor nanorods
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17:45
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CCP5 AGM
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19:00
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Conference
Meal (Restaurant on ground floor)
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Wednesday 9th
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09:10-11:05
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8th
session
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Chairman: JA
Purton
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09:10-09:50
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Neil L Allan
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Exploring energy landscapes of
oxides, phosphides and nitrides
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09:50-10:15
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Ben Slater
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Energy landscapes of ice, silica
and clathrate hydrates
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10:15-10:40
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Andrew J. Morris
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Investigating defects in
semiconductors using ab initio random structure searching
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10:40-11:05
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Martin Sweatman
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Self-referential Monte-Carlo
simulation technique for calculating the free energy of flexible framework
materials in contact with fluids
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Coffee (Balcony Rooms)
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11:30-13:30
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9th
session
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Chairman: W
Smith
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11:30-12:10
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Scott Woodley
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Applications of the ACS
Revolutionary Algorithm
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12:10-12:35
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Stefano Leoni
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Structure predictions from phase
transitions
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12:35-13:00
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Maria Baias
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Structure prediction for NaNbO3
perovskites
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13:00-13:25
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Gareth I. G. Griffiths
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Post-Cotunnite Phase of TeO2
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13:25-13:30
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Closing
remarks
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Lunch (Restaurant on ground floor)
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