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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.

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

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: 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.

11 Jul 2000: Next: 4. Tests of the Up: Preconditioned conjugate gradient method Previous: 2.

1 Nov 2002: The locations of the atoms are marked by crosses. We have chosen bulk crystalline silicon to test the performance of the basis set on an extended system.

25 Oct 2002: A test for Diels-Alder reactions and Pt(P(t-Bu)(3))(2)H-2 oxidative addition", J. Phys. ... Chem. 100, 19357 (1996);. T. Matsubara, S. Sieber and K. Morokuma, "A test of the new 'integrated M0MM' (IMOMM) method for the conformational energy of ethane and

30 Sep 2016: In fact, current applications of quantum mechanics to biosystems do not really test for the existence of such effects, because of the degree of approximation that is involved in the theories

28 Jan 1998: If valid, this would be of greater significance than homeopathy itself, and it attests to the limited vision of the modern scientific community that, far from hastening to test such claims,

3 Nov 2009: S.J. Freedman and J.F. Clauser, "Experimental Test of Local Hidden-Variable Theories," Phys.

28 Dec 1997: Contrary to Benveniste's expectations the experiment was successful, and confirmed by further tests.

6 Sep 2017: from bonded slavery;. So my lately-shuttered mind,. Bewildereld, still half-blind,. Tests its slow returning strength;.

30 Apr 2024: Test the high cycle fatigue stress. Specification temperature. Probabilistic neural network identification of an alloy for direct laser depositionB.

21 Nov 2022: These output properties consisted of eight sets of tests, with each test run at both a high (approx. ... Fig. 1. The coefficient of determination in prediction of each output property against the holdout test set, showing predictions of both high and low