Programme Outline

Sunday afternoon (20 Aug): Registration and Welcoming Function
Monday - Thursday (21-24 Aug): Scientific Programme
The schedule will allow for early morning and late afternoon game drives in the park.
Thursday evening (24 Aug): Closing Function
Friday Morning (25 Aug): Departure from Berg-en-Dal


Full Scientific and Social Programme

Oral and poster presentations will have equal status at the conference.

Please note: Owing to a few of the scheduled speakers having the withdrawn from the meeting, the Wednesday evening session has been cancelled and the presentations originally in that session have been rescheduled to fill other available time slots.

Sunday 20 August
15:00 - 18:00 Registration at the Workshop venue in Berg-en-Dal
19:00 Welcoming function


Monday 21 August
06:00 - 07:30 Sightseeing (Game veiwing) drive in the Park
07:30 - 08:30 Breakfast
Session 1
Chairperson: Demi Levendis
08:30 - 09:00 Welcome:  Dave Billing  (Chairperson of the Organising Committee)
Opening address:  Yuji Ohashi  (President of the International Union of Crystallography)
09:00 - 09:45 Jan C A Boeyens
Institute of Advanced Study, University of Pretoria, Pretoria, South Africa
"The holistic molecule."
09:45 - 10:15 Karl W Törnroos,1 Brita Vangdal,1 Marc Hostettler,2 Dmitry Chernyshov,3 and Hans-Beat Bürgi2
1. Department of Chemistry, University of Bergen, Allégt. 41, 5007 Bergen, Norway.
2. Laboratorium für Kristallographie, Universität Bern, Freiestr. 3, 3012 Bern, Switzerland.
3. SNBL at the ESRF, 6 rue Jules Horowitz, BP 220, F-38043 Grenoble Cedex 9, France.

"Understanding the fickle and elusive collective behaviour in molecular crystals."
10:15 - 10:45 Andrzej Katrusiak
Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznan, Poland
"Tiny structural features and their huge macroscopic effects."
.
10:45 - 11:15 Coffee/Tea
Session 2
Chairperson: Jan Dillen
11:15 - 12:00 J Hauser, M Hostettler, Th Weber and Hans-Beat Bürgi
Laboratory of Crystallography, University of Bern, Bern, Switzerland
"Loss of translation - Lost in translation"
12:00 - 12:30 Savo Bratos, M Wulff, A Plech and R Vuilleumier
Laboratoire de Physique Théorique des Liquides, Université Pierre et Marie Curie, Paris, France
"X-ray visualization of atomic motions in chemical reactions"
12:30 - 13:00 Jacqueline M Cole
Department of Chemistry, University of Cambridge, Cambridge, UK
"Single-crystal X-ray diffraction studies of photo-induced molecular species"
.
13:00 - 14:00 Lunch
Session 3
Chairperson: Gautam R Desiraju
14:00 - 14:45 Gerhard Venter and Jan Dillen
Department of Chemistry and Polymer Science, Stellenbosch University, Stellenbosch, South Africa
"Mock or Marvel? The Metamorphosis of the Dative Bond. Some musings by a computational Minstrel."
14:45 - 15:15 Mike Zaworotko
Department of Chemistry, University of South Florida, Tampa, Florida, USA
"The role of co-crystals in supramolecular and solid-state chemistry"
15:15 - 15:45 Gary M Battle
Cambridge Crystallographic Data Centre, Cambridge, UK
"Knowledge-based approaches to crystal design."
15:45 - 16:15 L A (Bert) Hulshof
Eindhoven University of Technology / DSM Research Geleen, The Netherlands
"The 4 M's in my chemist's life"
.
16:30 - 18:00 Sightseeing (Game viewing) drive in the Park
18:00 - 21:30 Dinner in the restaurant


Tuesday 22 August
06:00 - 07:30 Sightseeing (Game viewing) drive in the Park
07:30 - 08:30 Breakfast
Session 4
Chairperson: Howell G M Edwards
08:30 - 09:15 John R Helliwell
Department of Chemistry, University of Manchester, Manchester, UK
"Unravelling the mechanism of the bathochromic shift in the lobster carapace; the protein crystal structures of Crustacyanin in its Carotenoid bound and unbound forms."
09:15 - 09:45 A Becue,1 N Meurice,2 L Leherte,1 and Daniel P Vercauteren1
1. Laboratoire de Physico-Chimie Informatique (PCI), Facultés Universitaires Notre-Dame de la Paix (FUNDP), Namur, Belgium
2. F.N.R.S. Scientific Research Worker

"Genetic algorithm based protein-protein docking using 3D reduced representations."
09:45 - 010:15 Madeleine Helliwell
Department of Chemistry, University of Manchester, Manchester M13 9PL, UK
"Unravelling the mechanism of the bathochromic shift in the lobster carapace; new structures of unbound Carotenoids including Astaxanthin and Canthaxanthin."
10:15 - 10:45 Alessia Bacchi
Dipartimento di Chimica Generale e Inorganica, Chimica Analitica, Chimica Fisica, University of Parma, Parma, Italy
"Structural metrics of solvation-desolvation processes for inorganic diols."
.
10:45 - 11:15 Coffee/Tea
Session 5
Chairperson: Peter Comba
11:15 - 12:00 Martin Egli, Rekha Pattanayek and Sabuj Pattanayek
Department of Biochemistry, Vanderbilt University, School of Medicine, Nashville, Tennessee, USA
"Protein-Protein Interactions in the Cyanobacterial KaiABC Circadian Clock."
12:00 - 12:30 Thomas F Koetzle
Argonne National Laboratory, IPNS Division, Argonne, USA
"Finding the Needle in the Haystack: Locating Hydrogen Atoms and Uncovering Subtle Structure Details using Neutron Diffraction."
12:30 - 13:00 Alvaro S de Sousa
School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa
"Hydrogen Atom Orientations and Their Effect Upon Metal Ion Complexation In Amino Alcohols."
.
13:00 - 14:00 Lunch
Session 6
Chairperson: Tereza Varnali
14:00 - 14:45 Howell G M Edwards
Chemical and Forensic Sciences, School of Life Sciences, University of Bradford, Bradford, UK
"Raman Spectroscopy: The biomolecular detection of life in extreme environments."
14:45 - 15:15 Luigi R Nassimbeni
Department of Chemistry, University of Cape Town, South Africa
"Clathrates with mixed guests - structure and competition."
15:15 - 15:45 Gregory J Halder,1 Cameron J. Kepert,1 Boujemaa Moubaraki,2 and Keith S. Murray2
1. School of Chemistry, University of Sydney, NSW 2006, Australia
2. School of Chemistry, Monash University, Clayton, VIC 3800, Australia

"In-situ single crystal X-ray diffraction studies of guest desorption and sorption in nanoporous coordination framework materials."
15:45 - 16:15 SOFTWARE DEMONSTRATION
Garry M Battle and Susan Robertson
Cambridge Crystallographic Data Centre, Cambridge, UK
"Rapid access to molecular and supramolecular information."
16:30 - 18:00 Sightseeing (Game viewing) drive in the Park
18:15 - 19:30 Poster Session
19:30 - 21:30 Dinner in the restaurant


Wednesday 23 August
06:00 - 07:30 Sightseeing (Game viewing) drive in the Park
07:30 - 08:30 Breakfast
Session 7
Chairperson: Elena Boldyreva
08:30 - 09:15 Zorka Papadopolos,1 Oliver Groening,2 and Roland Widmer1
1. Institut für Theoretische Physik, Univ. Tübingen, Germany
2. EMPA, Material Science and Technology, Thun, Switzerland

"Clusters in icosahedral quasicrystals."
09:15 - 09:45 Howard D Flack
Laboratoire de Cristallographie, University of Geneva, Switzerland
"Using and understanding the Flack parameter."
09:45 - 10:15 Roland Boese
Fachbereich Chemie der Universitaet Duisburg-Essen, Essen, Germany
"Between cocrystallization and chemical reactions: Some do it, others don't."
10:15 - 10:45 Geoff Kamau
Department of Chemistry, University of Nairobi, Nairobi, Kenya
"Status and Teaching of X-ray crystallography in Kenya."
.
10:45 - 11:15 Coffee/Tea
Session 8
Chairperson: Lee Brammer
11:15 - 12:00 Peter Comba
Universität Heidelberg, Anorganisch-Chemisches Institut, Heidelberg, Germany
"Models for isomeric bispidine complexes and their properties. Accurate prediction vs. thorough understanding."
12:00 - 12:30 Gideon Steyl
Department of Chemistry, University of the Free State, Bloemfontein, South Africa
"The many faces of tropolone chemistry: Ligands and complexes"
12:30 - 12:50 All delegates assemble for group photographs
.
12:50 - 13:45 Lunch
Session 9
Chairperson: Mike Zaworotko
13:45 - 14:30 John F Ogilvie
Escuela de Quimica, Universidad de Costa Rica, Ciudad Universitario Rodrigo Facio, San Pedro de Montes de Oca, San Jose 2060, Costa Rica
"Unravelling the mysteries behind theoretical and experimental models of molecules."
14:30 - 15:15 Yuji Ohashi
Industrial Application Division, Japan Synchrotron Radiation Research Institute (SPring-8), Okayama , Hyogo, Japan
"Structure determination of unstable species."
15:15 - 16:00 Lee Brammer
Department of Chemistry, University of Sheffield, Sheffield, UK
"Halogen-mediated intermolecular interactions in crystals: supramolecular assembly, crystal design and solid state reactions."
16:00 - 16:30 Trevor Sewell
University of Cape Town, Cape Town, South Africa
"The structure of the nitrilases - versatile, industrial enzymes."
.
16:45 - 18:00 Sightseeing (Game viewing) drive in the Park
18:00 - 21:30 Dinner in the restaurant


Thursday 24 August
06:00 - 07:30 Sightseeing (Game viewing) drive in the Park
07:30 - 08:30 Breakfast
Session 10
Chairperson: Jan C A Boeyens
08:30 - 09:15 Mihail Atanasov,1,2,3 P Comba,2 and C A Daul3
1. Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad.Georgi Bontchev Str. Bl.11, 1113 Sofia, Bulgaria
2. Anorganisch Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 270, D-69120 Heidelberg , Germany
3. Département de Chimie, Departement für Chemie, Ch.du Musée 9, CH-1700 Fribourg, Switzerland.

"The ligand field paradigm and new insight into the electronic properties of transition metal complexes based on modern electronic structure calculations."
09:15 - 09:45 Erik Larsen1 and S E Harnung2
1. Bioinorganic Group, IGV, Royal Veterinary and Agricultural University, Frederiksberg, Denmark
2. Department of Chemistry, University of Copenhagen, Copenhagen, Denmark.

"Molecules in Molecules, Ligand field calculations with planar, π-conjugated chelates."
09:45 - 10:15 Dorit Hanein
Burnham Institute for Medical Research, La Jolla, USA
"Structure of the Actin-Vinculin crosslink derived by electron tomography and computational analysis"
10:15 - 10:45 Niels Volkmann
Burnham Institute for Medical Research, La Jolla, USA
"Interactions between Myosin-V and Actin as determined by Docking and Electron Microscopy."
.
10:45 - 11:15 Coffee/Tea
Session 11
Chairperson: Susan A Bourne
11:15 - 12:00 Joel Bernstein
Department of Chemistry, Ben-Gurion University of the Negev, Beer Sheva, Israel
"Co-crystals and Serendipity"
12:00 - 12:30 Ashwini Nangia
School of Chemistry, University of Hyderabad, Hyderabad, India
"Conformation and lattice energy compensation in kinetic and thermodynamic polymorphs"
12:30 - 13:00 Gert J Kruger,1 Dave Billing,2 and Melanie Rademeyer3
1. University of Johannesburg, Johannesburg, South Africa.
2. University of the Witwatersrand, Johannesburg, South Africa.
3. University of KwaZulu-Natal, Durban, South Africa.

"Polymorphism in the long-chain n-alkylammonium halides"
.
13:00 - 14:00 Lunch
Session 12
Chairperson: Gert J Kruger
14:00 - 14:45 Elena Boldyreva
Institute of Solid State Chemistry and Mechanochemistry, Novosibirsk State University, Russia
"Polymorphism of crystalline amino acids - a link between chemistry, materials science and biology."
14:45 - 15:15 Susan A Bourne
Department of Chemistry, University of Cape Town, Cape Town, South Africa
"How robust is crystal engineering in MOFs? The Co(NO3)2 story."
15:15 - 15:45 Nikolai T Kuznetsov
Russian Academy of Science, N.S.Kurnakov Institute of General and Inorganic Chemistry, Moscow, Russia
"Polyhedral cluster anions BnHn2- (N=6-12) as unique three-dimensional inorganic aromatic systems."
15:45 - 16:15 Gautam R Desiraju
School of Chemistry, University of Hyderabad, Hyderabad, India
"Some challenges in crystal engineering."
.
16:15 - 16:45 Closing Ceremony
17:00 Farewell function


Friday 25 August
07:00 - 08:30 Breakfast
09:00 Busses leave for Johannesburg Airport


Poster presentations

Ann Almesaker,1 Gaëlle Ramon,2 Susan A Bourne,2 Janet L Scott1 and Christopher R Strauss3
1. Centre for Green Chemistry, Monash University, Wellington Rd, Clayton, Vic 3800, Australia
2. Chemistry Department, University of Cape Town, 7701 Rondebosch, South Africa
3. CSIRO Molecular and Health Technologies, Private Bag 10, Clayton South, Vic 3169, Australia

"Structural Diversity in Transition Metal Complexes of a Novel 'Clawed' Ligand"


Petra Bombicz, Mátyás Czugler, János Madarász, Roland Tellgren and Alajos Kálmán
Institute of Structural Chemistry, Chemical Research Center Hungarian Academy of Sciences, Budapest, Hungary
"The polymorphism of a disappearing crystal: Phase transition and intermolecular hydrogen repulsion"


David J Bray,1 Jan Herrmann,2 Geoffrey A Lawrence,3 Leonard F Lindoy,1 Karl-H. Müller,2 and Gang Wei2
1. School of Chemistry University of Sydney Australia.
2. CSIRO Industrial Physics, West Lindfield, SW Australia.
3. School of Environmental and Life Sciences, University of Newcastle, NSW Australia

"Metal Complexes Incorporated into Gold Nanoparticle Films"


Kirsten Corin, Susan A Bourne and Luigi R Nassimbeni
Department of Chemistry, University of Cape Town, Cape Town, South Africa
"Separation by Inclusion: Selectivity by Tetraphenylethanediol of Toluene and Mono-halo Substituted Benzenes"


Sven E Harnung1 and Erik Larsen2
1. Department of Chemistry University of Copenhagen, Copenhagen, Denmark
2. Department of Natural Sciences, Royal Veterinary and Agricultural University, Frederiksberg, Denmark

"MCD of planar four coordinate Co(III)"


D A Haynes1, C S Clarke2, A D Bond3 and J M Rawson2
1. School of Chemistry, University of KwaZulu-Natal, Howard College campus, Durban, 4041, RSA; e-mail: haynes@ukzn.ac.za
2. University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.
3. Department of Chemistry, University of Southern Denmark, Campusvej 55, 5230 Odense M

"Structural studies on some partially fluorinated dithiadiazolyls"


Greta Heydenrych, Gareth O Lloyd, Jo Alen, Jan Dillen and Leonard J Barbour
Department of Chemistry, University of Stellenbosch, Stellenbosch, South Africa
"A helical host that displays polar ordering of guests: a computational study"


Simon S Iremonger and Cameron Kepert
School of Chemistry, University of Sydney, NSW, Australia
"Homochiral metal-organic frameworks"


Nadine Brem, Peter Comba and Marion Kerscher
Universität Heidelberg, Anorganisch-Chemisches Institut, Heidelberg, Germany
"Oxygen Activation with Non-heme Iron Complexes"


A G J Machatine and H W Kunert
Department of Physics, University of Pretoria, Pretoria, South Africa
"Multi-phonon processes in the presence of time reversal symmetry in corundum"


Alexey N Kuznetsov,1 and Boris A Popovkin2
1. N.S.Kurnakov Institute of General and Inorganic Chemistry of RAS, Moscow, Russia.
2. Department of Chemistry, Moscow State University, Moscow, Russia.

"New Mixed Bismuth-Group 13 Metal Subhalides: Synthesis and Crystal Structures"


Andreas Lemmerer and David Billing
School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa
"Temperature Dependant Phase Transitions of Organic-Inorganic Hybrid Perovskites"


Demi Levendis
School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa
"Competing intermolecular interactions in arylformamides"


Liubov A Lugovskaya and I V Bugorovskaya
Petrozavodsk State University, pr. Lenina 33, 185640 Petrozavodsk, Russia
"Research of structural modifications in sol-gel vanadium pentaoxide"


N Bridget Makhura and David Billing
School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa
"Synthesis and characterization of selected metal tungstates"


Emmanuel Marfo-Owusu,1 Masafumi Yoshio2 and Takashi Kato2
1. Division of Biomolecular Sciences and Bioengineering, Institute of Biotechnology and Nuclear Agriculture Research, Ghana Atomic Energy Commission, Legon-Ghana
2. Department of Chemistry and Biotechnology, School of Engineering, University of Tokyo, Bunkyo-ku, Tokyo 113-8656, Japan

"The Crystal Structure of Hydroxyl-Terminated Mesogenic Compound"


Vladimir M Novotortsev, Yu V Rakitin and I L Eremenko
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russia
"Pentanuclear Ni(II) and Co(II) Pivalate Clusters: Modulation of Molecular Structure and Magnetic Properties"


B Omondi
School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa
"Conformations and intermolecular interactions in aryl-formamides and -thioamides"


Melanie Rademeyer,1 Christos P. Tsouris,1 David G. Billing,2 and Andreas Lemmerer2
1. School of Chemistry, Pietermaritzburg Campus, University of KwaZulu-Natal, Pietermaritzburg, South Africa.
2. School of Chemistry, University of the Witwatersrand, Johannesburg, South Africa.

"Non-covalent interactions in 2-phenylethylammonium perhalometallates"


Natasha F Sciortino and Cameron J. Kepert
Department of Chemistry, University of Sydney, Sydney, Australia
"Spin-Crossover and Nanoporosity: Magnetic, Structural and Guest-Exchange Studies"


V G Sevastyanov,1 E P Simonenko,1 M A Chistyakov,1 N T Kuznetsov,1 V K Khamylov,2 B I Petrov,2 and T S Pochekutova2
1. Russian Academy of Sciences, Kurnakov Institute of General and Inorganic Chemistry, Moscow, Russia
2. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhni Novgorod, Russia.

"Detailed Structural Characterization of Some Crown-Containing Lead and Barium β-Diketonates in Relation to their Thermochemistry"


Gábor Speier, József Kaizer, Éva Balogh-Hergovich, Ildikó Ganszky, Michel Giorgi, Marius Réglier and Serge Antonczak
1. Department of Organic Chemistry, Pannon University, Veszprém, Hungary.
2. Research Group for Petrochemistry, Hungarian Academy of Sciences, Veszprém, Hungary.
3. Université Paul Cezanne Aix- Marseille III, France.
4. Université de Nice Sophia-Antipolis, Nice, France.

"Studies on flavonol 2,4-dioxygenase models"


Orkan Sarper, Ece Bulak, Wolfgang Kaim and Tereza Varnali
Bogazici University, F.E.F. Kimya, 80815 Bebek, Istanbul, Turkey.
Institut für Anorganische Chemie, Universitat Stuttgart, Stuttgart, Germany.

"Structural and electronic details for the ligand bis-(1-methylimidazol-2-yl)glyoxal complexes with Re(I), Rh(III) and Au(III): A DFT study."


Poster Prize

A prize of R1000 sponsored by the Royal Society of Chemistry will be awarded for the best poster presented by a Student or Young Scientist (i.e. a scientist under the age of 35).


Presentation facilities

Oral Presentations: Notebook PCs, data projectors, overhead projectors, screens and write-on boards will be available for the oral presentations. MS Office (Powerpoint) and Corel WordPerfect Office (Presentations) running under MS Windows 2000 / XP will be available on the notebook PCs. It may be possible to make other software available on request.

Owing to the somewhat isolated venue of the workshop, it may be difficult to correct problems once on site. Therefore I request that any speakers who intend to use an electronic presentation (eg. Powerpoint or Presentations) e-mail a copy of the presentation to me, Dave Liles ( dave.liles@up.ac.za ), a week or more before the workshop, so that I can ensure that the file is intact and runs properly with our equipment and software. Our mail system can handle files upto 8 to 9 Mb in size. If necessary, a compressed file (eg .zip) can be sent. I recommend that speakers do this, as a precaution against disaster, even if they intend bringing their own notebook PCs. [Please note: We wish to discourage speakers from using their own notebook PCs, etc. as we will be running on a very tight schedule owing to the large number of talks to be fitted in and swapping equipement between talks can waste a considerable amount of time.] Speakers should also bring a copy of the presentation with them on disk (eg CD-R or USB Flash Drive). I will e-mail a reminder of this to all speakers closer to the time.

Speakers are requested to strictly adhere to the prescribed time limits for their presentations (45 or 30 minutes)and should allow time for questions (ca 5 minutes) within those limits.


Poster Presentations: Continuous wall space will be available for mounting posters, therefore there is no strict limits to the dimensions of the posters. The dimensions should, however, be kept within reasonable limits! (As a guide: ca 1 m wide by 1.5 - 1.7 m high.)



This page was last updated 08 August 2006.  
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