全校师生：

云顶集团定于2019年6月5日举办研究生灵犀学术殿堂——Frederik Tielens教授报告会，现将有关事项通知如下：

1.报告会简介

报告人：Frederik Tielens教授

时 间：2018年6月5日（星期三）上午10：00

地 点：长安校区 理学院383会议室

主 题：DFT Based Studies on Biological Calcifications

基于密度泛函理论的生物学计算

内容简介：Solids of biological origin such as hydroxyapatite or calcium oxalates are directly involved in chemistry of “life”. In this broad study around chemistry of life, materials chemistry and computational chemistry we focus here on Calcium Oxalate and Hydroxyapatite. We have performed DFT studies on different interfaces and investigated the interaction with a series of bio-organic molecules, and characterized them by calculating vibration frequencies and chemical shifts, which were compared to experimental data. The final aim is the prediction of the shape of the kidney stone in its natural medium. Another biological mineral that we have studied is hydroxyapatite, being the major mineral component of tooth enamel, dentin and bone in which it is currently associated to biomolecules and various biopolymers. The purpose of this study is to model a surface(s) of hydroxyapatite and analyze the physicochemical properties using the methods of quantum chemistry (periodic DFT) in particular with the software VASP and CP2K.

生物固体，比如羟基磷灰石或草酸钙，直接参与“生命体”的化学反应。在围绕生命化学，材料化学和计算化学的广泛研究中，我们将重点放在草酸钙和羟基磷灰石上。我们对这些生命固体的不同界面进行了DFT计算研究，并计算了它们与一系列生物有机分子之间的相互作用，并通过计算振动频率和化学位移对这些相互作用进行了表征。这些结果都很好地与实验数据进行了比较。我们研究的最终目标是预测肾结石在其天然介质中的形态。我们研究的另一种生物矿物是羟基磷灰石。它是牙釉质，牙本质和骨骼的主要矿物成分。目前发现它在生物体内的形态与生物分子和各种生物高合物有关。这项研究的目的是模拟羟基磷灰石的表面，并使用量子化学（周期性DFT）的方法，特别是VASP和CP2K软件，分析这些表面的物理化学性质。

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党委学生工作部

理学院

2019年6月3日

报告人简介

Frederik Tielens (Brussels, 1974)graduated in Chemistry at the Free University of Brussels, Belgium (1996) and earned his PhD degree in Theoretical Chemistry with cum laude at the Free University of Brussels, Belgium (2000), in the group of Prof. P. Geerlings. His doctoral work on the study of adsorption and catalytic properties of zeolites was awarded the Solvay Prize and the second prize of the prestigious international DSM contest. After a post doc in collaboration with ExxonMobil Research he then moved to industry and worked for Altachem and ABSS. In November 2003 he reintegrated university. During that period he obtained a Marie Curie Post Doc grant at the Universitat Jaume I (Spain), and was postdoctoral researcher at the Université Pierre et Marie Curie (UPMC, Paris, France) in collaboration with Yara, where he worked on the reactivity of metal and metal oxide catalysts. In September 2006 he was assigned contractual assistant professor at the UPMC. From 2007 - 2013 he was assistant professor in charge of theoretical chemistry at Surface Reactivity Laboratory (UPMC). In January 2013 he joined the Laboratory of Condensed Matter of Paris (UPMC). Since September 2017 he is appointed professor at the Vrije Universiteit Brussel and leads the group of materials modeling, and became Maître de Conferences "hors classe" of the Sorbonne University. He specializes in three families of materials: Silica, SAMs/noble metals, and biocalcifications.Frederik Tielens has authored over 120 peer reviewed scientific publications.

Frederik Tielens（1974年生于布鲁塞尔）毕业于比利时布鲁塞尔自由大学化学专业（1996年），并在比利时布鲁塞尔自由大学P. Geerlings教授指导下于2000年以优异成绩（cum laude）获得理论化学博士学位。他在沸石的吸附和催化性能方面的博士研究工作获得了索尔维奖和着名的国际DSM竞赛二等奖。获得博士学位后，他转入工业界，在埃克森美孚研究部进行博士后研究，其后为Altachem和ABSS工作。2003年11月，他重新回到学术界，在Jaume I大学（西班牙）获得了玛丽居里博士后基金资助，其后与Pierre et Marie Curie大学（UPMC，法国巴黎）的Yara合作担任博士后研究员。在那里他研究了金属和金属氧化物催化剂反应性。2006年9月，他被任命为UPMC的合同助理教授。从2007年至2013年，他作为助理教授负责表面反应实验室（UPMC）的理论化学研究。2013年1月，他加入巴黎凝聚态物质实验室（UPMC）。自2017年9月起，他被任命为布鲁塞尔自由大学（Vrije Universiteit Brussel）教授，并领导材料模拟研究组，同时成为索邦大学（Sorbonne University）的“课外”讲师（Maître de Conferences "hors classe"）。他专注于三个系列材料的研究：二氧化硅，SAM /贵金属和生物钙化。Frederik Tielens已经撰写了120多篇同行评审的科学出版物。