Software optimisation plays an important role in determining how well a program will use the full computational power of a CPU. On recent CPUs, a carefully optimised algorithm can easily be ten times faster than a naïve implementation. A faster algorithm will not only save time but also enable the use of larger data sets or analysis of a more complicated model in order to get ever more accurate results. A quick example from the program CRYSTALS is discussed here.
Dr Pavlo Solntsev from the Department of Chemistry, University of Minnesota, USA, has written a detailed manual demonstrating the principles of modelling disorder in CRYSTALS. It is available here. Below are two videos which accompany the material in the manual. Pavlo can be contacted at pavlo.solntsev at gmail.com.
The Big Bang Fair is a free educational event open to visiting school groups that happens in March every year moving round the country. It works with partner organisations across business and industry, government and academia to try and give a flavour of the real scale of engineering and science in the UK, aimed at … Read the rest
The third Red Kite Meeting was very well attended and comments from attendees indicated that it was very well received. As well as Richard Cooper chairing the first session, contributions from Chem. Cryst. included posters from Will Brennan, George Pidgeon, Olivia Shehata, Karim Sutton and Jerome Wicker and a presentation from Kirsten Christensen on modulated … Read the rest
The third meeting of the Red Kite network will be held on Thursday 10th January, 2013 in the Main Lecture Theatre in the Physical and Theoretical Chemistry Laboratory, Oxford. Attendance will be courtesy of the John Fell Oxford University Research Fund. The meeting will consist of three sessions, each commencing with a half hour … Read the rest
J. Sync. Rad (2013). 20, 200–204. [ doi:10.1107/S0909049512044007 ]
Overlapping absorption edges will occur when an element is present in multiple oxidation states within a material. DetOx is a program for partitioning overlapping X-ray absorption spectra into contributions from individual atomic species and computing the dependence of the anomalous scattering factors on X-ray energy. … Read the rest
As part of the Bragg Centenary Celebrations, Melvyn Bragg and his guests discussed the history of crystallography, the study of crystals and their structure on “In Our Time” on BBC Radio 4. His guests were Prof. Judith A. K. Howard (University of Durham), Dr. Christopher Hammond (University of Leeds) and Prof. Mike Glazer … Read the rest
Every year, Oxford Inspires organises an evening of social and cultural events in the centre of Oxford following the theme of Christmas Lights. A lot of the institutions within the city get involved, and this year that included Amber, who was invited to give a presentation at the Snowflake exhibition held at the History of … Read the rest
Presented by: Vanessa E. Fairbank & Dr. Amber L. Thompson
Research Leader: Dr. Andrew L. Goodwin
Published: Physical Review B
Cubic Cd(CN)2 shows the strongest known isotropic negative thermal expansion (NTE; volume contraction on heating). Variable-temperature single-crystal X‑ray diffraction suggests there is temperature-dependent off-centering of Cd2+ ions that has the effect of increasing … Read the rest
J. Appl. Cryst. (2012). 45, 1057–1060. [ doi:10.1107/S0021889812035790 ]
The traditional Waser distance restraint, the rigid-bond restraint and atomic displacement parameter (ADP) similarity restraints have an equal influence on both atoms involved in the restraint. This may be inappropriate in cases where it can reasonably be expected that the precision of the determination of … Read the rest