Z. Naturforsch. 54 a, 422-430 (1999); received March 29, 1999 Semiempirical calculations, based on the so-called angular overlap model, have been compared with ab initio methods (MP2) for the calculation of nuclear quadrupole interactions (NQPs) in cadmium complexes with biologically relevant ligands (H2O, O H , cysteinate, carboxylate, and imidazole). The assumptions on which the semiempirical...

The adsorption mechanism of single thiophene (C4H4S), 4-thiophene (C16H10S4), and their dimers on the Cu(111) surface has been studied in the framework of the density functional theory (DFT). The importance of the London dispersion effects on the molecule-surface adsorption geometry and the corresponding binding energy was investigated by using semiempirical and first-principles methods. Intere...

Epidemiological studies often involve multiple comparisons, and may therefore report many "false positive" statistically significant findings simply because of the large number of statistical tests involved. Traditional methods ofadjustment for multiple comparisons, such as the Bonferroni method, may induce investigators to ignore potentially important findings, because they do not take account...

FACULTY OF ENGINEERING, SCIENCE AND MATHEMATICS SCHOOL OF ELECTRONICS AND COMPUTER SCIENCE Doctor of Philosophy by Rozilawati Razali Software practitioners are provided with an enormous choice of methods and tools for improving software quality. They seem to adopt a new technology only if there is convincing evidence that the technology is usable. Furthermore, it is no longer acceptable in soft...

Semi-empirical calculations including an empirical dispersive correction are used to calculate intermolecular interaction energies and structures for a large database containing 156 biologically relevant molecules (hydrogen-bonded DNA base pairs, interstrand base pairs, stacked base pairs and amino acid base pairs) for which MP2 and CCSD(T) complete basis set (CBS) limit estimates of the intera...

We describe our entry in the EMNLP 2014 code-switching shared task. Our system is based on a sequential classifier, trained on the shared training set using various characterand word-level features, some calculated using a large monolingual corpora. We participated in the Twitter-genre Spanish-English track, obtaining an accuracy of 0.868 when measured on the tweet level and 0.858 on the word l...

In this paper, we present the latest version of our system for identifying linguistic code switching in Arabic text. The system relies on Language Models and a tool for morphological analysis and disambiguation for Arabic to identify the class of each word in a given sentence. We evaluate the performance of our system on the test datasets of the shared task at the EMNLP workshop on Computationa...