Symposium overview the Shell Conference on computer-aided molecular modelling

The Shell Conference on ... series began in 1985 and meetings are held approximately twice a year. The idea behind the conferences is to bring together invited scientists from both universities and industry, and representatives from different Shell Research laboratories, to create a forum to discuss the future directions of the chosen research area. These meetings have embraced a wide range of topics of interest to Shell Research as a whole.This particular conference, organised by the Analytical Department of the Koninklijke/ShellLaboratorium, Amsterdam (KSLA), was held on 4–6 October, 1987 at Hoenderloo in the Netherlands. The aim was to review the state-of-the-art and to discuss the future of molecular modelling and design. The programme itself consisted of a series of presentations on prescribed topics, panel discussions, and software and hardware demonstrations. Many of the presentations given consisted of overviews, experiences, advice and predictions for the future. The panel sessions, which involved the speakers within that session and a discussion leader who summarised some of the points made in an introduction, encouraged even further discussion and speculation. This overview attempts to catch the flavour of the meeting and convey some personal views that were expressed and conclusions drawn.     

Education in Analytical Chemistry

Summary After pointing out the necessity of including philosophical aspects in the teaching areas of Analytical Chemistry, proposals are made of new definitions of Analytical Chemistry and considerations are given of samples as representatives of a collective and carriers of information. An idealistic curriculum is presented for discussion.Presented at Euroanalysis III conference, Dublin, August 20–25, 1978     

Education in Analytical Chemistry at the Universities in The Netherlands

Summary In this paper a survey is presented of the actual situation with regard to the education in Analytical Chemistry at the universities in the Netherlands.Presented at Euroanalysis III conference, Dublin, August 20–25, 1978     

Teaching implications with regard to Analytical Chemistry in the civil service in West Europe based on the situation in Switzerland

Summary The particular situation of the Analytical Chemist in the civil service is outlined and the special demands on education are discussed.Presented at Euroanalysis III conference, Dublin, August 20–25, 1978     

The 53rd New England Association of Chemistry Teachers Summer Conference. A model for our division

An outline of the 53rd New England Association of Chemistry Teachers Summer Conference is given along with a detailed listing of the conference participants and the lectures presented. Then it is proposed that the Division of Nuclear Chemistry and Technology of the American Chemical Society host similar conferences around the country to influence high school teachers in their teaching of nuclear science.     

Industrial analytical application of particle accelerators

The application of particle acclerators in industrial research is reviewed. An R and D mechanism of nuclear analytical research is suggested to illustrate the driving force that doubles in a couple of years the number of publications almost in every branch of nuclear analytical methods. After a general discussion of particle interactions, the various methods of activation analysis and prompt nuclear methods and their applications are shown.     

Undergraduate education in nuclear engineering in the USA

The discipline of nuclear engineering is described, giving some historical background to explain the structure of the curricula commonly found in nuclear engineering programs in the U.S. Typical curricula are described, along with a specific example given by the University of Michigan undergraduate program in nuclear engineering. The National Academy of Sciences report on U.S. nuclear engineering education is summarized, and the major findings are presented, including data on the number of programs, number of degrees, and enrollment trends. Some discussion is made of manpower trends and the degree to which nuclear programs can supply nuclear engineers to meet the anticipated demands of the current decade and into the next century.     

Density functional theory for Jahn–Teller systems

The first discussion of the dynamics of Jahn–Teller systems in terms of the electronic density as the fundamental variable was given by W.J. Clinton in 1960, where the degenerate electronic configuration of a Jahn–Teller molecule was interpreted in terms of the infinite number of ways in which the charge distribution can be oriented for the same energy. The moving nuclear framework serves as the perturbation necessary to define the orientation of the charge density, with no activation energy required to put the charge cloud into motion. Recently, this notion of the electronic charge cloud in a Jahn–Teller molecule sweeping out the potential surface over which the nuclei move has found mathematical expression in our work in terms of a generalized electronic current density in nuclear-coordinate space [N. Sukumar and B.M. Deb, Int. J. Quantum Chem. 40 , 501 (1991)]. The introduction of the electronic phase as a function of both electronic and nuclear coordinates, in addition to the electronic density, is a crucial component of this formulation. In the present work, the density-based treatment is extended to the nonadiabatic situation, with the Born couplings interpreted as nonadiabatic currents in parameter space. Abelian and non-Abelian gauge transformations of these currents are discussed. © John Wiley & Sons, Inc.     

Miniaturization of a panel of high-throughput yeast-cell-based nuclear receptor assays in 384- and 1536-well microplates

A panel of luminescent Saccharomyces cerevisiae cell-based nuclear receptor assays, consisting of human estrogen receptors α and β, androgen receptor, and aryl hydrocarbon receptor, was miniaturized from the standard 96-well microplate format to high-throughput 384- and 1536-well microplate formats. In these assays, firefly luciferase lacking the peroxisome targeting sequence was used as a reporter and D-luciferin substrate was pre-mixed with the yeast cells before the incubation step, eliminating cell lysis and substrate addition steps, and allowing multiple readings at any desired time point. All of the assays were highly functional in the 384-well format, and most functioned well in the 1536-well format. The detection limit of the estrogen receptor α assay was even lower in the miniaturized microplate formats than in the original 96-well format. The panel of yeast-cell-based nuclear receptor assays can be used for high-throughput chemical testing and environmental monitoring of potential endocrine-disrupting activity of compounds and samples.     

第23届国际凝聚态核科学会议（ICCF-23）介绍

ICCF是凝聚态核科学研究领域最重要的系列性国际会议, ICCF-23于2021年6月9～11日在厦门大学召开,会议主席是田中群院士.共有33个国家和地区的433名代表参会,收录摘要86篇.本次会议的主要进展是多个小组在Pd(Ni)-D_2O(H_2O)电解体系和Pd(Ni)-D_2(H_2)体系中观测到超热,突破了传统上只有Pd-D和Ni-H体系才能产生超热的成见;多个小组在合金-D_2(H_2)体系中观测到稳定的十瓦级超热;两个小组证实氧化层在超热产生中起重要作用,纳米或介观尺寸样品明显好于体样品.多个小组观测到含氢体系在电解、气相和放电条件下的核嬗变并呈现出某种规律性.     

NUCLEAR SPIN-SPIN COUPLING CONSTANT AND MOLECULAR STRUCTURE——Ⅰ. The Relationship between Coupling Constants and Bond Lengths (Internuclear Distances)

<正> A discussion on the relationship between nuclear spin-spin coupling constants and bond lengths (internuclear distances) will be presented in this paper. The discussion will be focussed on the R-3 rule, the limit of its application and its influencing factors. Specifically, the causes for two long-existing puzzles in NMR coupling constants will be discussed: (a) the abnormal values of the coupling constants in ethylene and acetylene and (b) the "methyl-substitution rule". It will be pointed out that in solution the coupling of intramolecular nuclear spins is affected by many factors and thus will not strictly obey the R-3rule in general. However, in practice, the R-3 rule will still be valid when various influencing factors are carefully taken into consideration.     

Investigation of the unusual behavior of projectile fragments using nuclear chemistry techniques

In recent years the question of the unusual behavior of projectile fragments formed in the interaction of relativistic heavy ions with copper nuclei was studied using nuclear chemistry techniques. As targets we used various copper disk arrangements. It is not the intention of this conference contribution to give a complete account of the entire procedure and its results. However, we want to present a few more recent experimental findings, some of them even in a preliminary form. We want to stimulate the discussion about the entire problem which might be part of the so-called anomalon phenomenon, as observed in the field of relativistic heavy ion interactions with a few other techniques such as nuclear emulsions or bubble chambers.     

Analytical quality management: From rules and tools to technology and training

Building on last years conference discussion of "mapping the road to analytical quality with OPSpecs charts", this paper focuses on new technology and training to support and improve analytical quality management. Rigorous QC planning is complicated by the need to consider multiple decision levels, differences in method performance at each of these decision levels, multiple formats of quality requirements (allowable total error, medically important changes, biologic goals), and multiple QC designs (e.g., startup design, monitor design, average of normal design). Developments in computer technology can facilate dealing with these complications. In addition, the development of Internet training materials and courses can support and improve the technical management skills of laboratory personnel.     

Metallic radionuclides in the development of diagnostic and therapeutic radiopharmaceuticals

Metallic radionuclides are the mainstay of both diagnostic and therapeutic radiopharmaceuticals. Therapeutic nuclear medicine is less advanced but has tremendous potential if the radionuclide is accurately targeted. Great interest exists in the field of inorganic chemistry for developing target specific radiopharmaceuticals based on radiometals for non-invasive disease detection and cancer radiotherapy. This perspective will focus on the nuclear properties of a few important radiometals and their recent applications to developing radiopharmaceuticals for imaging and therapy. Other topics for discussion will include imaging techniques, radiotherapy, analytical techniques, and radiation safety. The ultimate goal of this perspective is to introduce inorganic chemists to the field of nuclear medicine and radiopharmaceutical development, where many applications of fundamental inorganic chemistry can be found.     

Introduction for the special issue on the Antwerp Conferences

Quality management of laboratory medicine has become a hot topic at many conferences. Also, many national and international organizations have created working groups and committees with the task of working out standards, guidelines or recommendations for quality management of medical laboratories. We have observed that there is a great deal of interest not only from professional and scientific organizations directly involved in medical laboratory tests, but also from accreditation and certification bodies, from test laboratories in general, from in vitro diagnostic devices (IVD) manufacturers and their associations, and from other medical laboratory suppliers. However, we found that all these parties were discussing from their own point of view, without taking into account the position of other involved partners and that there was a need for creating a discussion forum for quality management in clinical laboratories. So in 1995, we started the Antwerp conferences on quality (r)evolution in clinical laboratories. The aim was to bring together all concerned partners and to establish a forum for brainstorming, independently of any pressure group. The leitmotif for the Antwerp conferences (Fig. 1) is a chain model showing the interfaces and relationships between all the partners involved in laboratory tests. During the conferences, this chain model has been examined from different angles and a summary of the concepts evolving from the discussions can be found in the conference abstracts and conference review reports in this journal. A Selection of ideas emerging from these conferences are presented below. Received: 5 October 1998 · Accepted: 20 October 1998     

Newborn screening for inborn errors of metabolism and endocrinopathies: an update

Newborn screening for inborn errors of metabolism and endocrinopathies has expanded during the last two decades, mainly owing to the introduction of new technologies such as tandem mass spectrometry and DNA analysis. However, every expansion of the screening panel requires critical review, discussion, and pilot studies. Different legal regulations and ethical concerns may lead to different decisions. Without claiming to be comprehensive, this review tries to give an overview of newborn screening, including its main problems and target diseases.     

Molecular photodissociation dynamics: The time-dependent formulation

Summary The time-dependent formulation for nuclear dynamics in molecules induced by electronic excitation in a radiation field is reviewed. The present discussion is especially aiming at extracting physical observables for photodissociation and highlighting the connection to the nuclear dynamics of the process. The total dissociation probability, the probability associated with the formation of a given chemical product, and the probability that this product shows up in a specified quantum state is considered. The results are given as a function of the form of the light pulse, and special attention is given to situations where the duration of the light pulse is very short or very long.     

第24届国际凝聚态核科学会议(ICCF-24)介绍

第24届国际凝聚态核科学会议(ICCF-24)于2022年7月25～28日在美国加州硅谷举行,约300名各国和地区代表参会,收录摘要91篇.本次会议主要进展如下:(1)多个小组发现含有载氢材料的晶格能量转换器可直接产生电流;(2)电化学共沉积法形成的钯阴极容易在电解重水时产生超热;(3)脉冲气压、脉冲加热或脉冲电流可激发超热;(4)嬗变核产物的种类严重依赖于物理化学条件,最常见的核产物是Na、 Mg、 Ca、 Fe、 Cu和Zn.与以前工作相比,学者们逐渐集中于重复性相对高的体系.美欧政府已大幅支持该类研究,预计不久可实现科学性验证.