讲座题目：Predicting and rationalizing new chemical compounds and phenomena

讲座嘉宾：Artem R. Oganov 欧洲科学院院士 斯科尔科沃科学技术研究院 教授

讲座时间：2024年7月30日（星期二）10:00

讲座地点：中心校区国际学术大讲堂

主办单位：科学技术协会

承办单位：物质模拟方法与软件教育部重点实验室、超硬材料国家重点实验室、36365线路检测中心

嘉宾简介

Prof. Artem R. Oganov received his PhD in Crystallography from University College London in 2002 and served as a research fellow there from 2002 to 2003. From 2015 to 2024, he was a professor at the Skolkovo Institute of Science and Technology in Russia. Since June 2024, he has held the position of Distinguished Professor at the same institution. He is also a professor of the Russian Academy of Sciences. He has published 348 papers in over 60 prestigious journals, including five in Nature and two in Science, as well as in Nat. Chem., Nat. Mater., Nat. Geosci., PNAS, Phys. Rev. Lett., etc. He is the author and coauthor of three scientific books and one best-selling popular science book. His contributions have been recognized with numerous honors, including the George Gamow Award in 2017, the Friendship Award from the Chinese government in 2019, and others. In 2017, he was inducted as a Member of Academia Europaea (M.A.E.). He is also a Fellow of the American Physical Society and the Royal Society of Chemistry (FRSC). 

讲座摘要

The breakthrough of crystal structure prediction has resulted in breakthroughs in related problems of compound prediction and prediction of stable molecules/clusters. The vast body of new phenomena required an explanation, and this has stimu-lated the development of new concepts. I will discuss several chemically significant cases:

1. Discovery of anomalous compounds under pressure, such as Na₃Cl, NaCl₇ and highest-temperature superconductors known to date – H₃S, YH₆, CaH₆, ThH₁₀, LaH₁₀.

2. Discovery of counterintuitive phenomena at high pressure – formation of transparent insulating phase of sodium and chemical reactivity of helium.

3. Rationalization of these and other phenomena based on newly developed scales of electronegativity and chemical hardness.

4. Prediction of stable molecules – the formalism and its applications. In particular, I shall discuss the results on molecules and crystalline allotropes of sulfur, phosphorus and boron. Chemical diversity of hydrocarbons will be explained, as well as unusual molecules in the C-H-N-O system.