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30 Mar 2021: Report on the sixth blind test of organic crystal structure prediction methods. ... Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test.

10 Feb 2004: 16]. In all test cases we use norm-conserving pseudopotentials in Kleinman-Bylander [38] form, the local-density approximation [for the exchange and correlation term, and the.

11 Jul 2000: Next: Acknowledgements Up: Preconditioned conjugate gradient method Previous: 4. Tests of the..

29 Oct 2002: Figure 4 shows the quantity. , defined as. (46). for the molecules silane (. ) and cyclohexane (. ), for different FFT box sizes. For these tests we used a cubic simulation cell of side length. ,

14 Aug 2006: Results of tests on different materials show that ONETEP is an efficient parallel code that should be able to take advantage of a wide range of parallel computer architectures.

3 Sep 1996: ESP effects than those studies using unselected subjects (a t test with 246 degrees of freedom [df] giving t = 3.16, p = 0.001).

31 Oct 2002: Section 4 contains the results of calculations on different test systems, which are compared with those obtained using the same theory level and approximations, but with a plane-wave basis

31 Oct 2002: In section 5 we present tests on a variety of systems showing the accuracy and efficiency of this method and finally we conclude and mention what we see as future developments.

25 May 2007: Sue MacGregor: James Randi. Well, earlier I spoke to Professor Josephson himself, also to Professor Nicholas Humphrey of the London School of Economics, and I asked Professor Josephson first if, as

2 Jun 2015: M. LYNDEN-BELL and M. W. FINNIS "Ab initio Atomistic Simulation of the Strength of Defective Aluminium and Tests of Empirical Force Models" Phys.