报告摘要

The current objects of modern materials science (mostly elements, a plethora of oxides, a few nitrides) are chemically ancient, often stemming from the late 19th century. Largely unnoticed, however, modern solid-state chemistry has shifted its focus, for example, towards complex anions such as the carbodiimide (NCN2−) unit which allows, by metathesis, for metastable, yet inert materials never seen before. These form the material basis for novel properties and applications, impossible to carry out by standard compounds.To proceed more rationally and scientifically, investigating whatever kind of materials by quantum-chemical analyses is a worthwhile goal allowing for understanding their properties in terms of atoms and bonds, not simply by “total energy”. While most quantum-mechanical calculations are carried out by the plane-wave pseudopotential combination, the LOBSTER quantum-chemical computer program bridges the wide gap towards insight. This strategy will be demonstrated by various molecular and solid-state chemical-bonding problems.

　　报告人简介

　　Richard Dronskowski教授现任德国亚琛工业大学(RWTH Aachen University)无机化学研究所所长和教授以及固体化学和量子化学部主任。他还兼任亚琛工业大学尤利希研究中心(Research CenterJülich)从头计算模拟实验室主任日本东北大学客座教授等。曾获奥托-哈恩金奖(Otto Hahn Medal)德国应用化学奖工大创新奖等多项奖励。现为《固态化学》、《无机物》、《凝聚态物理》等多个国际学术期刊编委,任欧洲散裂中子源科学顾问。在国际核心期刊上发表学术论文420篇。主要研究方向为固态合成化学、量子化学、晶体化学、中子衍射研究等 。

个人主页：http://www.ssc.rwth-aachen.de/print.php?menuID=2