From RIAZS@rsc.org Mon Apr 21 09:54 EDT 1997
From: <RIAZS@rsc.org>
Subject: 97.06.30 DISCUSSION 106: Solid State Chemistry, UCL, London
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Dear Sir/Madam
Please may I seek your assistance in helping advertise the below meeting to
the CCL members.
If you have any queries, please do not hesitate to get in contact.
Shazia Riaz
Faraday Division
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The Royal Society of Chemistry
FARADAY DIVISION
Divisione di Chimica Fisica, Societa' Chimica Italiana
Deutsche Bunsen Gesellschaft für Physikalische Chemie
Societe Française de Chimie, Division de Chimie Physique
Discussion No: 106
Solid State Chemistry: New Opportunities from Computer Simulations
University College London, UK
30 June - 2 July 1997
INTRODUCTION
Over the past decade or so, one of the major developments in
chemistry has been the increasingly important role played by high
performance computing. Nowhere is this more evident than in solid
state chemistry, where computer simulations are now a major
source of understanding and interpretation and the generator of data
which is either difficult or impossible to obtain by other means.
The Discussion will highlight recent developments with a view to
assessing likely directions for the future.
The meeting will embrace: ab initio electronic structure methods;
lattice statics and dynamics; molecular dynamics; Monte Carlo
simulations.
Systems for discussion will range in complexity from simple solids
to high Tc superconductors, catalysts, microporous materials,
molecular solids, glasses and fullerenes including surface properties
and reactivity.
DR W C MACKRODT/PROFESSOR R CATLOW
University of St Andrews/The Royal Institution
PROGRAMME
The Discussion will comprise 4 sessions and a poster session, the first
commencing after lunch on Monday 30 June 1997 and the final session ending
at lunchtime on Wednesday 2 July 1997. The papers listed below will be
presented and discussed during the course of the meeting although not
necessarily in the following order. The time at which each paper will be
given will depend on their grouping and on the length of the discussion
periods.
CHAIRMAN: Professor H M Frey CChem FRSC
SESSION Monday 30 June 1997 14.00 to 17.30 hrs
TIMES: Poster Session 17.30 to 19.30 hrs
Tuesday 1 July 1997 09.00 to 13.00 hrs
14.00 to 18.00 hrs
Wednesday 2 July 1997 09.00 to 12.30 hrs
1. INTRODUCTORY LECTURE: Computer Modelling as a Technique in Solid
State Chemistry
C R A Catlow, The Royal Institution, London, UK
2. The ab initio Simulation of Molecular Processes on Oxide Surfaces
M J Gillan, J M Holender and L N Kantorovich, Keele University, UK,
P J D Lindan and N M Harrison, CCL Daresbury Laboratory, Cheshire, UK
3. Computer Simulations of Organic Solids and their Liquid-State Precursors
A Gavezzotti, University of Milan, Italy
4. Structure and Reactivity of Complex Solids by Combining Quantum
Mechanical with Potential Function Techniques
J Sauer, Max-Planck-Gesellschaft, Berlin, Germany
5. Simulating the Adsorption and Diffusion of Hydrocarbons in Zeolites
B Smit, Shell Research, Amsterdam, The Netherlands
6. Free Energy of Formation of Defects in Polar Solids
N L Allan, G D Barrera, M B Taylor, and T H K Barron, University of
Bristol, UK, and W C Mackrodt, University of St Andrews, UK
7. On the Structural, Electronic and Magnetic Properties of KMF3 (M=Mn, Fe,
Co and Ni)
R Dovesi, F Freyria-Fava, and C Roetti, University of Turin, Italy, and
V R Saunders, CCCL Daresbury Laboratory, Cheshire, UK
8. Semi-empirical Quantum Mechanics as a Tool in Solid State Chemistry
J D Gale, Imperial College, London, UK
9. Computer Simulations of Non-stoichiometric Oxide Clusters and Surfaces
C Noguera, Université Paris-Sud, Orsay, France
10. Crystal Hydrates of HCI Studied using Full ab initio Path Integral
Molecular Dynamics
M Klein, M E Tuckerman, and T von Rosenvinge, University of
Pennsylvania, Philadelphia, USA
11. Structure Solution through Simulations
C M Freeman, C M Koelmel, A M Gorman and J M Newsam, Molecular
Simulations Inc, California, USA
12. Relationship of Crystal Structure to Interionic Interactions in mono-,
di-, tri-, and Tervalent Metal Oxides
M Wilson and P A Madden, University of Oxford, UK
13. Ab initio Modelling of Iron and Related Core-Forming Phases
G D Price, L Vocadlo and A Patel, University College London, UK
14. Small Guest Species in Zeolite: Anomalous Diffusion and Separation of
Multicomponent Mixtures
S Yashonath, Indian Institute of Science, Bangalore, India
15. Computational Study of Zeolitic Proton-Palladium Atom Chemistry
R A van Santen and R Harmsen, Technische Universitat Eindhoven, The
Netherlands
16. Computer Modelling of Microporous Materials: Towards an Understanding
of Synthesis and Computer-Aided Materials Design
D W Lewis, University of Cambridge and The Royal Institution, London,
UK, Sir John Meurig Thomas, Peterhouse, Cambridge and The Royal
Institution, London, UK
17. Grand Canonical Monte Carlo Simulations of Adsorption of Mixtures of
Xylene Molecules in Faujasite Zeolites
A H Fuchs, V Lachet and A Boutin, Université Paris-Sud, Paris, France
18. Computation of the Gibbs Function for Alternative Structures
L V Woodcock, University of Bradford, UK
19. Monte Carlo Simulations of Pattern-Formation at Solid-Solid Interfaces
M Martin, TH Darmstadt, Germany, and G Schulz, University of Hannover,
Germany
20. Does SFM Really see Atoms at the Surface?
A L Shluger, University College London, UK, and A I Livshits, The Royal
Institution, London, UK
21. From Oxides to Oxyhalides - Modelling the Properties of High Tc
Superconductors
M S Islam and L J Winch, University of Surrey, UK
22. Rearrangements of Bulk Face-Centred-Cubic Nickel Structures
L J Munro and D J Wales, University Chemical Laboratories, Cambridge,
UK
23. An initio Cluster Model Calculations of Oxygen Vacancies in MgO and
Amorphous Si02: Optical Spectra, ESR Parameters, Surface Reactivity
G Pacchioni, A M Ferrari and G Ierano, University of Milan, Italy
24. Ab initio Study of Corundum-like M203 Oxides
M Catti and G Sandrone, University of Milan, Italy
25. Modelling Studies of Templated Zeolite Synthesis
P A Cox, University of Portsmouth, UK
26. Computer Simulation of Zeolite Structures and Reactivity using Embedded
Cluster Methods
P A Sherwood, A DeVries and S Collins, CCLRC Daresbury Laboratory,
Warrington, Cheshire, UK, S P Greatbanks, I H Hillier, M J Minns and
N A Burton, University of Manchester, UK
The second circular and application form may be obtained from Ms S Riaz,
Conferences and Divisional Affairs, The Royal Society of Chemistry,
Burlington House, Piccadilly, London W1V 0BN. E-mail: riazs@rsc.org