全校師生：
我校定于2019年6月5日舉辦研究生靈犀學(xué)術(shù)殿堂——Frederik Tielens教授報(bào)告會(huì)，現(xiàn)將有關(guān)事項(xiàng)通知如下：
1.報(bào)告會(huì)簡(jiǎn)介
報(bào)告人：Frederik Tielens教授
時(shí) 間：2018年6月5日（星期三）上午10：00
地 點(diǎn)：長(zhǎng)安校區(qū) 理學(xué)院383會(huì)議室
主 題：DFT Based Studies on Biological Calcifications
基于密度泛函理論的生物學(xué)計(jì)算
內(nèi)容簡(jiǎn)介：Solids of biological origin such as hydroxyapatite or calcium oxalates are directly involved in chemistry of “l(fā)ife”. 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.
生物固體，比如羥基磷灰石或草酸鈣，直接參與“生命體”的化學(xué)反應(yīng)。在圍繞生命化學(xué)，材料化學(xué)和計(jì)算化學(xué)的廣泛研究中，我們將重點(diǎn)放在草酸鈣和羥基磷灰石上。我們對(duì)這些生命固體的不同界面進(jìn)行了DFT計(jì)算研究，并計(jì)算了它們與一系列生物有機(jī)分子之間的相互作用，并通過(guò)計(jì)算振動(dòng)頻率和化學(xué)位移對(duì)這些相互作用進(jìn)行了表征。這些結(jié)果都很好地與實(shí)驗(yàn)數(shù)據(jù)進(jìn)行了比較。我們研究的最終目標(biāo)是預(yù)測(cè)腎結(jié)石在其天然介質(zhì)中的形態(tài)。我們研究的另一種生物礦物是羥基磷灰石。它是牙釉質(zhì)，牙本質(zhì)和骨骼的主要礦物成分。目前發(fā)現(xiàn)它在生物體內(nèi)的形態(tài)與生物分子和各種生物高合物有關(guān)。這項(xiàng)研究的目的是模擬羥基磷灰石的表面，并使用量子化學(xué)（周期性DFT）的方法，特別是VASP和CP2K軟件，分析這些表面的物理化學(xué)性質(zhì)。
2.歡迎各學(xué)院師生前來(lái)聽(tīng)報(bào)告。報(bào)告會(huì)期間請(qǐng)關(guān)閉手機(jī)或?qū)⑹謾C(jī)調(diào)至靜音模式。
黨委學(xué)生工作部
理學(xué)院
2019年6月3日
報(bào)告人簡(jiǎn)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 Ma?tre 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年生于布魯塞爾）畢業(yè)于比利時(shí)布魯塞爾自由大學(xué)化學(xué)專(zhuān)業(yè)（1996年），并在比利時(shí)布魯塞爾自由大學(xué)P. Geerlings教授指導(dǎo)下于2000年以?xún)?yōu)異成績(jī)（cum laude）獲得理論化學(xué)博士學(xué)位。他在沸石的吸附和催化性能方面的博士研究工作獲得了索爾維獎(jiǎng)和著名的國(guó)際DSM競(jìng)賽二等獎(jiǎng)。獲得博士學(xué)位后，他轉(zhuǎn)入工業(yè)界，在?？松梨谘芯坎窟M(jìn)行博士后研究，其后為Altachem和ABSS工作。2003年11月，他重新回到學(xué)術(shù)界，在Jaume I大學(xué)（西班牙）獲得了瑪麗居里博士后基金資助，其后與Pierre et Marie Curie大學(xué)（UPMC，法國(guó)巴黎）的Yara合作擔(dān)任博士后研究員。在那里他研究了金屬和金屬氧化物催化劑反應(yīng)性。2006年9月，他被任命為UPMC的合同助理教授。從2007年至2013年，他作為助理教授負(fù)責(zé)表面反應(yīng)實(shí)驗(yàn)室（UPMC）的理論化學(xué)研究。2013年1月，他加入巴黎凝聚態(tài)物質(zhì)實(shí)驗(yàn)室（UPMC）。自2017年9月起，他被任命為布魯塞爾自由大學(xué)（Vrije Universiteit Brussel）教授，并領(lǐng)導(dǎo)材料模擬研究組，同時(shí)成為索邦大學(xué)（Sorbonne University）的“課外”講師（Ma?tre de Conferences "hors classe"）。他專(zhuān)注于三個(gè)系列材料的研究：二氧化硅，SAM /貴金屬和生物鈣化。Frederik Tielens已經(jīng)撰寫(xiě)了120多篇同行評(píng)審的科學(xué)出版物。
