日本語語彙特性のデータベースの構築―その基礎枠組み及び主要中核要素の概観―

In order to be able to conduct meaningful research into all aspects of language, it is essential for language science and cognitive science researchers to have practicalaccess to an increasingly wider range of detailed and contemporary information about their target languages. Against that background, this paper presents a short overview summary of an ongoing project to construct a largescale database of Japanese lexical properties (JLP). More specifically, after outlining the concurrent construction of the ontology of Japanese lexical properties (JLP-O; Joyce & Hodošček, 2014), which provides the basic guiding framework for the JLP database construction project, the paper also outlines the initial core components of the JLP database, with particular emphasis on two of those components;namely, a database of semantic transparency (ST) ratings for approximately 10,000 two-kanji compound words and some initial results for the extraction and automatic analyses of the word structures of both three- and fourkanji compound words.言語科学者や認知科学者にとって，言語のあらゆる側面について有意義な研究を企図するためには，目的とする言語に関する詳細かつ現代的な幅広い情報に実用可能なレベルでアクセスできることが必要不可欠である。このことを背景として，本稿では，日本語の語彙特性に関する大規模データベースの構築を目指して現在進行中のプロジェクトについての概要を説明する。具体的には，この日本語語彙特性データベース構築プロジェクトに対して基本的な枠組みを提供する，日本語語彙特性に関するオントロジー（Joyce & Hodošček, 2014）の構築について概観したのちに，日本語語彙特性データベースの主要中核要素について略述する。特に，約10,000 の漢字二字熟語に対する意味的透明性の評定データベースと，漢字三字および四字の熟語の抽出とその語構造に対する自動分析に関する主要な結果という2 種類の中核要素を取り上げて論じる

Theoretical Study of (3, 6) Cyclohemiketal Form of L-Ascorbic Acid

Sažetak The question of the stability of the bicyclic form of AA is addressed by several theoretical methods varying in the level of sophistication. Both semi- empirical and ab initio approaches indicate that the bicyclic form is somewhat more stable than the 2,3-enediol tautomer (7). However, the tautomer I has a significantly higher dipole moment indicating that it gains additionally in stability if dissolved in polar solvents due to strong electrostatic solvent-solute interactions

Lowdin Atornic Charges for Modeling Long Range Deuteriurn Isotope Shifts in C-13 NMR Spectra of Binuclear Arornatic Compounđs

An approach for modeling long range deuterium isotope effects on C-13 chemical shifts, based on ab initio calculations of the differences of atomic charges between parent and deuterated molecules, is proposed. The total atomic charges were calculated for a series of molecules consisting of two benzene rings linked direct1yor via different groups, the so called binudear aromatic molecules: biphenyl, trans-stilbene, cis-stilbene, diphenylacetylene, diphenylbutadiene and their 4-deuterated derivatives. The basis sets used were: STO-3G, 6-31G, 6-31G** and MIDI. The deuteration site, i.e. C-D bond was simulated by the shortening of the corresponding C-H bond length by 0.012 A or by the reduction of CCH in-plane or out-of-plane bending angle by 1.3° and 2°, respectively. Calculations were performed both for the X-ray geometries and 6-31G fully optimized geometries. The charge differences from Lčwdin but not from Mulliken population analysis, calculated with 6-31G, 6-31G**and MIDI basis sets, showed good correlaation with the measured longrange deuterium isotope effects on C-13 chemical shifts of C-atoms, five, six, seven, eight, ten and twelve bonds away from the site of deuteration. This correlation holds only for bond shortening but not for bending angle changes, which corresponds to the predominance of stretching over bending mode contributions to isotope effects. The vibrational analysis (6-31G) revealed no coupling of C-D stretching with the vibrations of remote C-atoms. Therefore, we assume that the symmetry breaking due to unsymmetrical deuterium substitution produces a small electric dipole moment by an unbalance in the normal vibrations which in turn polarizes n-electrons, giving rise to charge changes throughout the molecule. Calculated charge redistribution due to deuterium, experimentally also observed by microwave spectroscopy, might induce long-range deuterium isotope effects on C-13 chemical shifts in agreement with the postulated C-C n-bond polarization contribution to C-13 chemical shif

Brze paralelne molekularne simulacije

We have developed and built several clusters of Personal Computers (PCs) that we use to perform parallel molecular simulations of chemically, physically, and biologically relevant systems. We describe the distinguishing networking topology of our clusters that enable them to perform classical and quantum mechanical computer simulations faster than standard PC clusters. Several techniques that we have used in parallelizing simulation programs are described. We employed these clusters for simulations of several different molecular systems. Also the computational performance of these simulations on our PC clusters is presented.Razvijeno je i izgrađeno par grozdova osobnih računala (PC) za izvođenje paralelnih molekularnih simulacija raznih kemijskih, fizikalnih i biološki relevantnih sustava. Osebujna topologija umrežavanja ovih grozdova je, u odnosu na standardne PC grozdove, u stanju brže izvoditi klasične i kvantnomehaničke simulacije. Opisano je više tehnika za paraleliziranje simulacijskih programa koji su zatim primjenjeni na niz molekularnih sustava. Diskutirana je tako|er računalna učinkovitost simulacija na predlo`enim PC grozdovima

Molecular Surface Walk

A new algorithm to compute a solvent accessible molecular surface (MS) and a graphical computer program for a molecular surface walk have been designed. The surface is generated by rolling a spherical probe representing a solvent molecule over the atoms of the investigated molecule. This surface representation is used in the graphical computer program MS walk to achieve a new way of viewing the molecules. The advantage of the MS walk approach is that the molecular cavities, only partially visible by other methods, can be inspected. The new algorithm’s performance is comparable to that of similar existing algorithms and its time complexity is linear with respect to the number of atoms. The MS algorithm and the MS walk program can be accessed on the Web (http://www.cmm.ki.si/konc/ms_walk)

Ab Initio MO Study of Hydrogen Bonded Complex: Noradrenaline - Formic Acid

The ioruic complex ethanolammoni:um-carboxylate serves as a model of the interaction between the noradrenaUne side chain and anionic sites in the biophase. Proton transfer properties amd the influence of water on this process were investigated using an ab initi<o MO method. In all cases considered the pro1tlon transfer from the side chain nitrogen to the carboxylate oxygen is ener. getically preferable and inclusion of a water hydration shell by the addition of 2 or 4 water molecules is not sufficient to stabilize the ionic form. The degree of covalency of hyd.rogen bonds was estimated to be rather large by considering MO energy levels, Mulliken population analysis and molecular electron density difference plots

Distant Co-occurrence Patterns of Connectives: a Corpus Study of Formulaicity in Japanese

Using corpus research methods, this study aims to establish whether there are two-item and, more generally, multi-item distant co-occurrence patterns of connectives in written Japanese, and further, to clarify the role these patterns play in discourse. The study is based on a hybrid corpus of written Japanese including Humanities and social science papers, Science and technology papers, and general written language data. The co-occurrence threshold was set at co-occurrence frequency > 10, PMI value > 2, and Dice coefficient > 0.01. The distribution of the observed co-occurring pairs differed according to the genre. Visualization of the connectivity potential of co-occurring pairs as directed graphs showed that these co-occurring pairs constitute longer co-occurrence chains which can be interpreted as ready-made co-occurrence patterns. Two-item and multi-item co-occurrence patterns are considered a type of Bourdieu’s habitus and contribute to both discourse development and discourse prediction