新闻 News


!!!!
Jeff has a new paper published on Nature Reviews: Chemistry!
Abstract
Chemists generally believe that covalent and ionic bonds form much stronger links between atoms than the van der Waals force does. However, this is not always so. We present cases in which van der Waals dispersive forces introduce new competitive bonding possibilities rather than just modulating traditional bonding scenarios. Although the new possibilities could arise from any soft–soft chemical interaction, we focus on bonding between gold atoms and alkyl or arylsulfur ligands, RS. Consideration of all the interactions at play in sulfur-protected gold surfaces and gold nanoparticles is necessary to understand their structural, chemical and spectroscopic properties. In turn, such knowledge opens pathways to new chemical entities and innovative nanotechnological devices. Such experimentation is complemented by modern theory, and presented here is a broad overview of computational methods appropriate to fields ranging from gas-phase chemistry to device physics and biochemistry.

The full article is here:
http://www.nature.com/articles/s41570-017-0017?WT.feed_name=subjects_coordination-chemistry
The full story in Chinese:
中文版新闻链接:
http://www.physics.shu.edu.cn/Default.aspx?tabid=26182&ctl=Detail&mid=48735&Id=207279&SkinSrc=[L]Skins/physics1/physics1

!!!!
****

上海大学“海外高端专家引智专项”

2017国际大师讲坛之(五)

演讲题目:
解读拓扑相变之美—-诺奖大师走进上大

演讲人:迈克尔·科斯特利茨(Michael Kosterlitz)教授

2016年诺贝尔物理奖得主

美国艺术与科学学院院士

美国国家科学院院士

美国布朗大学教授

演讲人简介:

迈克尔·科斯特利茨(Michael Kosterlitz)教授1943年生于苏格兰阿伯丁,1969年毕业于英国牛津大学,并获博士学位,在意大利都灵大学(Torino University)从事博士后研究,1970年在伯明翰大学任研究员,1982年入职美国布朗大学。

迈克尔·科斯特利茨教授为美国物理学会会员,1980年获得英国物理研究所麦克斯韦奖(the Maxwell Medal),2000年获得美国物理学会昂萨格奖(the Lars Onsager Prize)。2016年与大卫·邵勒斯和邓肯·霍尔丹 (David Thouless and Duncan Haldane)共同获得诺贝尔物理奖,2007年入选美国艺术与科学学院院士,2017年入选美国国家科学院院士。

 

讲座内容:
人类对物质不同表相的理解,始于水、蒸汽、冰。由蒸汽到水的凝聚过程定量理解首先由范徳瓦尔斯(van der Waals,1910年诺贝尔奖得主)发现。但是3维固体的融化过程,始终让世人困惑。我们在解释2维融化和相变方面的研究使我们获得了2016年物理学诺贝尔奖。朗道(Lev Landau,1962年诺贝尔奖得主)发现,1维情况下,没有固体融化—没有相变。朗道用对称性破缺和长程序理论对物质进行分类,这给了我们理解许多物质本质,包括物质的磁性本质,一个有力工具。但是朗道理论的限制过于严格,长程顺序并不是固体最根本的属性,剪切刚度才是。在2维,邵勒斯(David Thouless)和我证明了可用拓扑缺陷的结合和分解来描述融化过程。这一发现将提高我们对很多物质的认识,包括:超流体氦薄膜、磁铁、液晶和量子自旋链。
真诚欢迎您的参加!

地点:上海大学宝山校区J201报告厅

时间:2017年6月2日(周五) 上午10:00

主办单位:上海大学国际事务处
承办单位:上海大学理学院物理系

上海大学量子与分子结构国际研究中心

上海大学定量生命科学国际研究中心

上海市高温超导重点实验室

****

ICQMS Seminar 6月5日周一: 蛋白激酶A调节亚基中单向变构效应的分子模拟研究

ICQMS Seminar

报告题目:Unidirectional allostery in the regulatory subunit RIalpha facilitates efficient deactivation of protein kinase A

(蛋白激酶A调节亚基中单向变构效应的分子模拟研究)

报 告 人:Cong Guo 博士 (Florida State University)

报告时间:2017年 6月 5 日(周一)09:30

报告地点:校本部E106

邀请人:Jeffrey Reimers,任伟

报告摘要

Activation and deactivation of protein kinase A (PKA) are triggered by cAMP binding to and unbinding from two tandem domains of the regulatory subunit. Evidence indicates that both binding and unbinding of two cAMPs are ordered. Whereas sequential binding to the inactive holoenzyme complex is well studied, the cause of sequential unbinding from the regulatory subunit remains elusive. It appears related to the unidirectional allosteric communication between the two domains, although the mechanism for unidirectionality has been a mystery.  In this study we present a solution through molecular dynamics simulations. One of the two cAMPs acts as a bridge between the domains and thereby gates interdomain communication. Directionality of allostery can facilitate PKA deactivation and may have broad functional importance.

****

报告题目Title:Use of spectroscopic techniques to probe the structure of nanoparticles and their interactions with their environment 应用光谱技术探测纳米颗粒的结构及其与环境相互作用

报 告 人Speaker:Sylvia TURRELL, Laboratoire de Spectrochimie IR et Raman Université Lille, France

报告时间Time:2017.3.1. (周三) 16:00

报告地点Venue:G309 Meeting Room 会议室 G309,物理系 Department of Physics

摘要:

Metallic and semi-conductor nanoparticles are now well known as species that offer specific characteristics of capital importance in a multitude of fields. With their extremely large surface areas, they are used for innumerable applications such as pharmacy and cosmetics, catalysis, bio-sensing and emission amplification. Of the many techniques of fabrication employed, most involve either colloidal syntheses, laser assistance or in-situ thermal formation. For many applications, the nanocrystals must be embedded in glass or glass-ceramic matrices, and often combined with active ions or other species.

111

Fig. 1 Size evolution for laser induced SnO2 NCS

Obvious questions, therefore, include the actual structure and size of the nanocrystals and the nature of interactions between them and other active species present. Questions might also cover the effect of the nanocrystals on the host matrices, as well as how the matrices might affect the nanocrystals. Among the spectroscopic techniques used to respond to these questions are micro-Raman and IR vibrational spectroscopies, as well as UV-visible and luminescence techniques. Results thus obtained are then combined with data obtained using other physical-chemical techniques such as X-ray diffraction, XPS and SEM, in order to discuss structural changes.

 

In this presentation, examples will be given of the determination of the structure and size of free-standing PbSe NCs prepared by colloidal syntheses. In another work, the growth of in-situ thermally created SnO2 NCs is followed spectroscopically. Luminescence results show energy exchanges between them and dopant rare earth ions, as well as the location of the ions with respect to the NCs.

 

Finally an example is given of local trails of ZnO NCs created within silica matrices using pulsed UV-laser excitation. Micro-Raman studies show, however, that the areas of the matrix close to the NC trails are damaged, because of the creation of a large population of non-bonding oxygens. In addition there is a dispersion of NCs outside the trails.

 

报告人简介:

Name : Sylvia TURRELL, Emeritus Professor

Laboratoire Spectroscopies Infrared and Raman (LASIR)

Université Lille

Villeneuve d’Ascq, France

 

Direction of research: Since 1978 I have directed 21 theses on subjects related to the use of spectroscopic techniques to study structural variations in diverse media. My last research group consisted of 13 permanent researchers working on the theme Micro et Nanostructure for photonics and electronics.

 

Areas of research : 

  • Use of IR and Raman Spectroscopies and Force field calculations for study of crystalline systems
  • Detection and characterisation of Alzheimer’s Disease
  • Development of sol-gel materials/densification of sol-gel// effect of doping ions of densification processes
  • Planar wave guides
  • Alteration of glasses : Application to materials in art and archeology
  • Création and growth of semiconductor nanoparticles (NP) for applications in photonics and photovoltaics
  • Controlled photo growth and optical properties of semi conductor nano-objects in glass matrices

****
报告题目Title:Activating WS2 Basal Plane for Highly Efficient Hydrogen Evolution 二硫化钨表面的高效率析氢反应
报 告 人Speaker:Dr. Tao Hu, Department of Chemistry and Biochemistry, California State University, Northridge
报告时间Time:2017.2.27. (周一) 10:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:

Activating WS2 Basal Plane for Highly Efficient Hydrogen Evolution

Electrocatalytic water splitting is a plausible alternative for hydrogen production with high impact in energy generation. The transitional-metal dichalcogenides (TMDCs), such as molybdenum disulfide (MoS2) tungsten disulfide (WS2), have been greatly expected to be efficient and noble-metal-free catalysts for hydrogen evolution reaction (HER). However, the HER activity can’t take place on the inert basal plane, which has a very large surface area is an intrinsic advantage for TMDs. By introducing sulfur (S) vacancies on the surface of WS2, it is found that the inert basal plane of WS2 turns out to be active for HER. The HER activity is extremely enhanced due to the binding between hydrogen and exposed W atoms. The hydrogen adsorption free energy indicates that the basal plane exhibits high performance in HER with a wide range of S vacancies concentration. Furthermore, the straining of surface with S vacancies has a trend to decrease the hydrogen adsorption free energy. Thus, it’s more flexible to achieve the highest efficiency of HER by joint manipulation of S-vacancies concentration and surface strain.

****
报告题目Title:First-principles study of complex halide scintillators for radiation detection复杂卤化物闪烁晶体探测辐射的第一原理研究
报 告 人Speaker:Qingguo Feng, Arkansas State University
报告时间Time:2017.2.10. (周一) 14:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:

Title: First-principles study of complex halide scintillators for radiation detection
Abstract:
Current demands for cost-effective and high-performance scintillators have led to a discernible shift from simple binary halides (e.g., NaI, CsI) toward host compounds that are structurally and electronically more complex. Eu-doped SrI2 is a prominant example. Despite its advanced properties, improvements are needed for extensive deployment at low cost. Codoping techniques are often useful to improve the electronic response of such insulators. Using first-principles based approach we report on the influence of codoping with aliovalent and isovalent impurities. We find all codopants induce deep levels, show amphoteric character, and may bind with I-vacancy forming charge compensated donor-acceptor pairs. Lack of deep-to-shallow behavior upon codoping and its ramifications will be discussed.
We have studied another set of stable orthorhombic phase of ternary halides containing iodides, e.g. CsCaI3 and KCaI3. One objective is to explore the structure induced difference in scintillation properties. Interestingly, we found distinct behavior in carrier mobility and induced defect levels within these two compounds, which may explain the low light yield in CsCaI3.
****
报告题目Title:The bulk photovoltaic effect in polar oxides for robust and efficient solar energy harvesting 太阳能应用中的极化氧化物的体材料光伏效应
报 告 人Speaker:Andrew M. Rappe教授,宾州大学University of Pennsylvania
报告时间Time:2016年12月27日(周二) 10:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:
The bulk photovoltaic effect in polar oxides for robust and efficient solar energy harvesting

Andrew M. Rappe
University of Pennsylvania

Solar energy is the most promising source of renewable, clean energy
to replace the current reliance on fossil fuels. Ferroelectric (FE)
materials have recently attracted increased attention as a candidate
class of materials for use in photovoltaic devices. Their strong
inversion symmetry breaking due to spontaneous polarization allows for
excited carrier separation by the bulk of the material and voltages
higher than the band gap (Eg), which may allow efficiencies beyond the
Shockley-Queisser limit. Ferroelectric oxides are also robust and can
be fabricated using low cost methods such as sol-gel thin film
deposition and sputtering. Recent work has shown how a decrease in
ferroelectric layer thickness and judicious engineering of domain
structures and FE-electrode interfaces can dramatically increase the
current harvested from FE absorber materials. Further improvements
have been blocked by the wide band gaps (Eg =2.7-4 eV) of FE oxides,
which allow the use of only 8-20% of the solar spectrum and
drastically reduce the upper limit of photovoltaic efficiency.

In this talk, I will discuss new insight into the bulk photovoltaic
effect, and materials design to enhance the photovoltaic efficiency.
We calculate from first principles the current arising from the “shift
current” mechanism, and demonstrate that it quantitatively explains
the observed current. Then, we analyze the electronic features that
lead to strong photovoltaic effects. Finally, we present new oxides
that are strongly polar yet have band gaps in the visible range,
offering prospects for greatly enhanced bulk photovoltaic effects.
****
报告题目Title:Slush Structure and Dynamics in a Relaxor Ferroelectric 弛豫铁电材料的结构和动力学
报 告 人Speaker:Andrew M. Rappe教授,University of Pennsylvania 宾州大学
报告时间Time:2016年12月28日(周三) 10:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:

Slush Structure and Dynamics in a Relaxor Ferroelectric

Andrew M. Rappe
University of Pennsylvania

Ferroelectrics are smart functional materials that interconvert
electrical and mechanical energy. As such, they are the functional
components of SONAR, ultrasound, smart cards, transducers, and
actuators. Ferroelectric materials undergo solid-solid structural
phase transitions between phases with aligned dipoles and randomly
oriented dipoles.

Incorporating quenched Coulombic disorder by varying the
charge of the ions on the lattice disrupts and changes the character
of this transition; instead of a sharp transition in a small
temperature range, these oxide alloys exhibit “relaxed” transition
over 100-200 K and are called “relaxor ferroelectrics.” In this talk I
will describe how a first-principles based multi-scale model can
reveal the dynamic and statically correlated motions of ions that lead
to relaxor behavior, and I will discuss their promise for
next-generation piezoelectric and dielectric material systems.
****
报告题目Title:
Structural, Magnetic and Electrical Properties of Some Rare Earth Based Orthoferrites Before and After Irradiation
稀土正交铁氧体辐照前后的结构、磁学和电学物理特性
报 告 人Speaker:Sajad Ahmad Mir
Advanced Solid State Laboratory, Department of Physics, National Institute of Technology, Srinagar, India
报告时间Time:2016年12月16日(周五) 10:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:
Structural, Magnetic and Electrical Properties of Some Rare Earth Based Orthoferrites Before and After Irradiation
This paper presented distinctive physical properties of two main rare-earth based orthoferrites (SmFe1-xNixO and NdFe1-xNixO3) both in their bulk and thin film form. The aim is to develop functional materials that have potential applications in the storage and the spin based electronics, spintronic devices, where in the spin controlled electrical and magnetic properties area exploited. Investigation of the structural, optical, electric and dielectric properties of Ni doped (Nd/Sm)FeO3 orthoferrites are carried out in bulk form to understand the possible mechanism for their conduction and colossal dielectric constant. The second part focuses on the thin films of NdFe1-xNixO3 deposited on Si (100) by pulsed laser deposition technique and their crystallographic, morphological, electrical and magnetic transport properties. Thin films of SmFe1-xNixO3 deposited on Si (100) by pulsed laser deposition technique. These films were characterized to comprehend crystallographic, Raman, morphological, electrical and magnetic transport properties. The electronic structure, electric transport, magnetic and thermal properties of NdFeO3 and NdFe0.5Ni0.5O3 (NF5NO) in their bulk form is discussed. The distinctive anomalies in electric transport, magnetic and thermal parameters are also highlighted and possible mechanisms behind these anomalies are discussed.The effect of γ-irradiation on the Crystallographic, Raman, microstructural, morphological, electric transport and magnetic properties of Ni doped SmFeO3 thin films are reported. The effect of swift heavy ion irradiation on the structural, morphological, electrical and magnetic transport properties of pristine and Ni doped NdFeO3 thin films grown on Si (100) is also outlined.

Short Bio:
Sajad Ahmad Mir did his Bachlers degree in Science with first class from Sri Pratap College of University of Kashmir and Masters degree in Physics with first class first position from University of Kashmir (J&K), India. He is an awardee of Kashmir university gold medal for achieving first position in M.Sc Physics and Professor Rayees gold medal on his great performance at Post Graduate level (Science). He has done Ph.D in Physics (Materials Science) from National Institute of Technology (N.I.T) Srinagar, India. He is working as senior Lecturer in Physics in the Department of Education, Government of J&K, India. Dr. Sajad has been honoured with the best Science Teacher award in the year 2011 by the Department of Science and Technology, Govt. of J&K, India. He has won the best research presentation awards in several national and international conferences. His main research interests include Structural, Magnetic, Electrical and Thermal properties of Fe based Rare-Earth Ortho-perovskites and their Irradiation Study.
****
报告题目Title:Evolutionary Structure Prediction from Complex Crystals to Defects 复杂晶体和缺陷体系的演化结构预测
报 告 人Speaker:Qiang Zhu
Department of Physics and Astronomy, High Pressure Science and Engineering,
University of Nevada Las Vegas, Las Vegas, NV
报告时间Time:2016年12月16日(周五) 9:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:
Evolutionary Structure Prediction from Complex Crystals to Defects

Qiang Zhu

Department of Physics and Astronomy, High Pressure Science and Engineering,
University of Nevada Las Vegas, Las Vegas, NV
E-mail: qiang.zhu@unlv.edu

Nowadays, the urgent demand for new technologies has greatly exceeds the capabilities of materials research. Understanding the atomic structure of a material is the first step in materials design. Tremendous progresses have been made in crystal structures from first principles based on a variety of global optimization methods combing density functional theory (DFT) calculations. Nevertheless, it is still challenging to deal with complex systems such as organic crystals. Furthermore, recent experiments have revealed highly complex interface structures in different solids. The understanding of the atomic arrangements in the interfaces is crucial for the engineering control of materials properties on an upper level. In this talk, I will discuss the recent progresses in applying the evolutionary algorithm to study the organic crystal polymorphism and the structural phase transformations in metallic grain boundaries. The encouraging results so far suggest a major role of this approach in the prediction and design future functional and structural materials.

****
报告题目Title:Photochemistry, spectroscopy and mass spectrometry of protonated aromatics: gas-phase and liquid microdroplets 质子化芳香族气相和液相的光化学、光谱、质谱
报 告 人Speaker:A/Prof Adam J. Trevitt, Laser Chemistry Laboratory, School of Chemistry, University of Wollongong, NSW, 2522 卧龙岗大学
报告时间Time:2016年11月10日(周四) 10:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:

Photochemistry, spectroscopy and mass spectrometry of protonated
aromatics: gas-phase and liquid microdroplets
A/Prof Adam J. Trevitt
Laser Chemistry Laboratory, School of Chemistry, University of Wollongong, NSW, 2522
adamt@uow.edu.au www.uow.edu.au/~adamt
Photons initiate chemical action by exciting molecules to more active bound states or by breaking bonds to
create reactive products. Fundamental insights into these processes has led to a useful understanding of
atmospheric photochemistry (like haze formation), pin-pointed inefficiencies in organic-sensitized solar cells
and enabled targeted photodynamic therapies in biological systems. To make further inroads and master the
photochemistry underpinning these applications, our research group is engaged with the study of
photoactivation – in gas-phase isolation and in solution. This presentation will outline our recent results
concerning protonated N-substituted aromatics using ion trap mass spectrometry and a new microdroplet
mass spectrometry technique.
Two projects will be described:
(i) tunable UV-vis laser radiation coupled to a linear ion-trap for gas-phase action spectroscopy of ions.
Several protonated aromatic systems that are fundamental chromophores in many settings are probed
using UV photodissociation spectroscopy. These species include pyridineH+ and (iso)quinolineH+
chromophores. New insights into the stability and fate of their low-lying excited states will be
described.
(ii) a unification of single microdroplet generation, laser photolysis and mass spectrometry for rapidacquisition
of liquid-phase action spectroscopy. Our single-droplet desorption strategy, shown in the
figure (ii) below, involves single droplets falling on a thin needle held at 2 kV. The subsequent
electrospray is sampled by a mass spectrometer. This is performed at 10-20 Hz, one droplet at a time:
one droplet (40 pL); one laser pulse; one spectrum. Solution-born photoproducts are detected mass
spectroscopically within milliseconds. Since there is no cross-contamination between droplets, laser
on/off statistics are rapidly obtained. Results probing the photochemistry of s- and p-type aromatic
radical systems and a novel liquid-phase action spectroscopy method will be discussed.
(i)
(ii)
References
(i) C. S. Hansen, S. J. Blanksby, N. Chalyavi, E. J. Bieske, J. R. Reimers and A. J. Trevitt, Ultraviolet photodissociation action
spectroscopy of the N-pyridinium cation, J. Chem. Phys. 142, 014301 (2015), C. S. Hansen, S. J. Blanksby, A. J. Trevitt,
Ultraviolet photodissociation action spectroscopy of gas-phase protonated quinoline and isoquinoline cations, Phys. Chem.
Chem. Phys., 17, 25882-25890 (2015)
(ii) P. J. Tracey, B. S. Vaughn, B.. J. Roberts, B. L. J. Poad, A. J. Trevitt*, Rapid profiling of laser-induced photochemistry in
single microdroplets using mass spectrometry, Anal. Chem. 2014, 86, 2895 (2014), B. Vaughn, Phillip J. Tracey and A. J.
Trevitt, Drop-on-demand microdroplet generation: a very stable platform for single-droplet experimentation, RSC
Advances, 6, 60215-60222 (2016).

A brief bio:
Adam J. Trevitt is an Associate Professor in the School of Chemistry at the University of Wollongong, Australia. He earned his PhD at the University of Melbourne with Prof. Evan Bieske and continued as a postdoc at UC Berkeley and LBNL in the group of Prof. Stephen Leone. Trevitt’s research group is working to better understand radical chemistry affecting combustion, atmospheric chemistry and biological processes while also investigating ion spectroscopy, mass spectrometry and single microdroplet systems. www.uow.edu.au/~adamt.
****
报告题目Title:Computational Materials Design via Electronic Structure Engineering 电子结构工程计算材料设计
报 告 人Speaker:Aijun Du, School of Chemistry, Physics and Mechanical Engineering at Queensland University of Technology (QUT), Australia 澳大利亚昆士兰科技大学
报告时间Time:10月31日(周一)2:00
报告地点Venue:校本部E106会议室,上海大学量子与分子结构国际中心SHU ICQMS

Computational Materials Design via Electronic Structure Engineering

Abstract: Materials properties are in principle determined by electronic structure. With the development of computer hardware and algorithm, now we can calculate electronic structure for a given material up to thousands atoms. It is well-known that introducing defect, strain, interface and doping in nanoscale materials will greatly modulate materials electronics functionality, thus allow us to tune materials properties. Our current research mainly focuses on computational design of nanosale materials for energy and electronic application in collaboration with experiment. In this talk, I will present our recent research progress on engineering materials properties via electronic structure engineering. Particular focus will be given on (i) how mechanical strain will modulate hydrogen evolution reaction activity, band gap and topological phase transition [1-3]; (ii) how van der Waals hetero-interface modify materials’ optical properties, chemical reaction, stability and charge separation[4-5]; (iii) how single atom doping help to convert carbon dioxide into alternative fuel cell [6] and H atom saturation turn Boron nansoheet into Dirac material [7] and surface O-termination on 2D Mxenes is functioning as catalytic active site for hydrogen evolution reaction; (iv) how defective boron nitride sheet become magnetics and halfmetallic [8] and defective graphene can actually act as catalytic active sites for enhancing electrochemical reaction [9].
[1] G. Gao, Y. Jiao, F. Ma, Y. Jiao, E.R. Waclawik and A Du, J. Catalysis, 332 (2015) 149.
[2] F. Ma, Y.L. Jiao, G. Gao, Y.T. Gu, A. Bilic, S. Sanvito and A Du, Appl. Mater. & Interface, 8 (2016) 25667.
[3] F. Ma, Y.L. Jiao, G. Gao, Y.T. Gu, A. Bilic, Z.F. Chen and A Du, Nanoscale, 8 (2016) 4969.
[4] a) A Du et al., J. Amer. Chem. Soc. 134 (2012) 4393; b) A Du, WIRES – Comput. Mol. Sci. 6 (2016) 551.
[5] a) Y Zheng et al. Nature Communications, 5 (2014) 3783; b) Y. L. Jiao and A Du et al., RSC Adv. 5 (2015) 82346.
[6] G. Gao, Y. Jiao, E.R. Waclawik and A Du, J. Amer. Chem. Soc. 138 (2016) 6292.
[7] Y.L. Jiao, F. Ma, J. Bell, A. Bilic and A Du, Angewandte Chemie, 128 (2016) 10448.
[8] A. Du et al, J. Amer. Chem. Soc. 131 (2009) 17354.
[10] Y. Jia, L.Z. Zhang, A Du, G.P. Gao, J. Chen, X.C. Yan, X.D. Yao, Adv. Mater., 2016, DOI: 10.1002/adma.201602912.

A brief Bio: Aijun Du received his PhD degree from Fudan University of China in 2002 and he is currently an Associate Professor at School of Chemistry, Physics and Mechanical Engineering at Queensland University of Technology (QUT), Australia. Before joining QUT in 2013, he worked at the Australian Institute for Bioengineering and Nanotechnology, the University of Queensland. He was awarded both ARC Future Fellowship and ARC Queen Elizabeth II Fellowship in 2011. His research lies at the interface of Physics, Chemistry and Engineering, focusing on the design and development of innovative materials for energy, electronics and environmental applications using advanced theoretical modeling approaches.
****
报告题目Title:Towards Generic Mathematical Descriptors for Structural Analysis and Their Applications in the Property Predictions for Molecular Crystals
建立对于分子晶体结构普适的数学描述符及其在物性预测上的应用
报 告 人Speaker:Dr Jianliang Jack Yang 杨建樑博士 School of Chemistry, University of Southampton 英国南安普顿大学化学系
报告时间Time:2016年10月12日(周三) 9:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:

Towards Generic Mathematical Descriptors for Structural Analysis and Their Applications in the Property Predictions for Molecular Crystals
建立对于分子晶体结构普适的数学描述符及其在物性预测上的应用

The steady progress in the field of organic crystal structure predictions (CSP), exemplified by successes in the most recent international CSP blind test, has demonstrated great promise in using this computational tool in advancing our understanding in polymorphism. With global lattice energy exploring algorithms, the number of putative crystal structures generated is typically on the order between 10 to 100K, which poses a significant challenge in extracting structural patterns and thus generalizing useful chemical insights in an automated fashion. A more challenging task is how to correlate this structural information with the predicted physical properties, such as the charge transport parameters for organic crystals. The later is crucial for advancing computer-guided material designs. Unlike molecular conformation samplings in gas/solution phases, where a plethora of dimensionality reduction techniques had been developed to extract intriguing features from the energy landscapes, less had been developed for molecular crystals, due to a lack of generic and robust descriptor to represent molecular crystals ubiquitously.
Dimer synthons are the most widely used term in describing molecular crystals. Starting with the crystal structure landscape of a polyaromatic molecule, I will show how a simple set of Steinhardt bond order parameters can be applied to target pi-stacking motifs in molecular crystals, and hence to predict nearest-neighbouring transfer integrals for calculating electron mobilities. I will then discuss how a more agnostic fingerprint (SOAP) can be used to describe more extended structural features in molecular crystals, not only that it leads to near-identical structural classification by human inspection, but excellent predictions on charge mobilities. Finally, building on the formalism of many-body expansion for energy evaluation in molecular crystals, it will be demonstrated that how to design different ‘similarity kernels’ for highlighting structural similarities in molecular crystals at different ‘length scales’, which is particularly important for characterising hydrogen-bondings in molecular crystals.

分子晶体结构预测对于帮助我们深入理解分子晶体的多态性有着不可替代的优势,作为一项计算化学工具,其可靠性已经通过周期性的国际盲测得到验证。利用全局性晶体能量优化,一般的晶体结构预测可以生成一万到十万个可能的晶体结构。如何能够利用计算机算法在庞大的数据中找出结构共同点是该领域中略被忽略的一个课题。更为困难的,是如何能够建立这些晶体结构与其物性之间的关联,这对于利用计算机算法指导材料设计有着重要意义。有别于多种成熟的,对于单个分子位于气态或溶液态中结构的降维分析方法,尚未有成熟的数学手段能够很好的分析高维度分子晶体势能面。这很大程度上是由于没有一套完善的“坐标”来给予每一个分子晶体一个独特的“标识”。
在传统的结构化学里,所谓的“双子合成子”是用于描述分子晶体基本结构单元的一个常用语言。以此为起点,并利用预测的多笨芳香烃化合物晶体结构为例子,本讲座首先阐述如何运用简单的‘键级数’来描述分子晶体中的双子pi-pi堆叠结构,并以之预测双子间的电子耦合,从而用来加快计算分子晶体电导率的速度。由此,将进一步讲述如何利用更完备的SOAP描述符来描述更为完整的分子晶体结构,包括如何利用它跳过双子耦合来直接预测晶体电导率,以及得到与人为逐个判断相吻合的结构分类。最后,受到利用“多体展开法”在分子晶体结合能计算上应用的启发,本讲座将阐述如何设计不同的“相似核”,从而描述分子晶体在不同尺度上的结构相似性,这对于描述以氢键结合的晶体尤为重要。

Bio:
Dr. Yang received his BSc in Nanotechnology with first class Honour from the School of Material Science and Engineering at the University of New South Wales in 2007. He then proceeded to his postgraduate study in the same institute and received his PhD in 2011. He had published 9 peer-reviewed journal articles and 1 book chapter during his PhD, and was rewarded with the privilege to submit his thesis in cumulative form. His thesis focused on investigating the structural, electronic and transport properties of low-dimensional nanostructures, using DFT and Green’s functions.
From 2011 to 2013, he conducted his postdoctoral studies in the Organic Institute at Westfälische Wilhelms Universität Münster, Germany. His major research interests were on structural predictions and cooperative effects in non-covalent interactions in molecular systems. He is now a postdoctoral research fellow under the ERC-ANGLE grant at University of Southampton, working on crystal structure and property predictions for molecular crystals. His latest research interest is on developing agnostic descriptors and similarity kernels for analysing structural features in the lattice energy landscapes for molecular crystals.. In addition, he has a strong interest in research software engineering to develop agile software for computational chemistry.
****
ICQMS seminar: 高介电弹性体和机电耦合应用
报告题目Title:High dielectric constant elastomers for electromechanical applications 高介电弹性体和机电耦合应用
报 告 人Speaker:Frank A. Nüesch, 瑞士联邦材料科技实验室 EPMA and EPFL
报告时间Time:2016年9月19日(周一)Thu. 10:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:
High dielectric constant elastomers for electromechanical applications
Frank A. Nüesch
Laboratory for Functional Polymers, Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland
and
Institut des Matériaux, Ecole Polytechnique Fédérale de Lausanne, EPFL, Station 12, CH-1015 Lausanne, Switzerland

Elastomers that respond to an electric field by changing their size and shape are of great interest for applications such as engines, optical devices, sensors, energy harvesters and artificial muscles, to name a few. Dielectric elastomer actuators (DEAs) are stretchable capacitors made of a thin elastic film sandwiched between two compliant electrodes. Upon application of a large voltage, the film expands laterally due to the electrostatic attraction between oppositely charged electrodes (Maxwell pressure). Widespread application of this simple working principle is still hampered by the large operation voltage of about 1kV required for commercial elastomers. A straight forward approach to reduce the operation voltage is to increase the dielectric constant of the polymer while conserving the mechanical properties and insuring low electrical conductivity. Two approaches towards this goal will be highlighted in this presentation; the first is based on composites with metallic fillers and the second utilizes dipolar functional groups covalently attached to the polymer.
****
ICQMS seminar:
报告题目Title:“Transparent organic photovoltaic cells and Sensors” 透明有机光伏电池和传感器
报 告 人Speaker:Frank A. Nüesch, 瑞士联邦材料科技实验室 EPMA and EPFL
报告时间Time:2016年9月13日(周二)Thu. 10:00
报告地点Venue:E106 Meeting Room 会议室,上海大学量子与分子结构国际中心SHU ICQMS
摘要:
Transparent organic photovoltaic cells and sensors
Frank A. Nüesch
Laboratory for Functional Polymers, Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland
and
Institut des Matériaux, Ecole Polytechnique Fédérale de Lausanne, EPFL, Station 12, CH-1015 Lausanne, Switzerland

Cyanine dyes were developed with a view to create extremely strong light-absorbers with narrow absorption spectra at specific wavelengths. They proved particularly successful as sensitizers in silver halide photography but also find applications in recordable optical discs, bio-labels and all optical devices.. Only little interest has been dedicated to the use of these materials as semiconductors, which however significantly widens the span of applications. Using choromophores with a high number of vinylene units allows producing thin near-infrared active films with extremely high optical transmission in the visible region. In this presentation, solar cell and photodide fabrication based on cyanine semiconductors will be highlighted and an outlook on future applications will be given.
****
ICQMS seminar:
Presenter: Rika Kobayashi
Lecture 1:
Date: Sept 27, Tuesday, 10:00am
Room: E106
“A Sneak Preview of Gaussian 16 and GaussView 6”
The next major release of the widely used Gaussian quantum chemistry suite, together with GaussView 6, is due out at the end of September. G16 major new features include:
* TD-DFT frequencies, TS opts and IRCs
* EOMCC optimisations
* Anharmonic vibrational spectroscopy
* Vibronic spectroscopy
* Support for GPUs
A discussion of the new capabilities will be presented in the context of a general introduction to electronic structure theory and the Gaussian package for those new to the field.

Lecture 2:
Date: Sept 28, Wednesday, 10:00am
Room: E106
“Ab initio properties for large molecules using fragmentation approaches”
It is still believed that ab initio quantum chemical methods are needed to reach chemical accuracy for many property calculations. However, the cost for many of the high-accuracy methods, such as the gold standard CCSD(T), remains prohibitive for all but small systems. For this reason, fragmentation methods are gaining in popularity. In this lecture I will describe some fragmentation approaches and various applications in which they can be used, especially the NMR of biological systems.

****
物理学科Seminar第309讲

报告题目:Optomechanical many-body cooling to the ground state using frustration

报 告 人:Thomas Fogarty (日本冲绳科学技术研究所)

报告时间:2016年9月8日(周四)上午10:00

报告地点:校本部G309

邀 请 人:陈玺 教授

报告摘要:

We show that the vibrations of an ion Coulomb crystal can be cooled to the zero-point motion through the optomechanical coupling with a high-finesse cavity. Cooling results from the interplay between coherent scattering of cavity photons by the ions, which dynamically modifies the vibrational spectrum, and cavity losses, that dissipate motional energy. The cooling mechanism we propose requires that the length scales of the crystal and the cavity are mismatched so that the system is intrinsically frustrated, leading to the formation of defects (kinks). When the pump is strong enough, the anti-Stokes sidebands of all vibrational modes can be simultaneously driven. These dynamics can be used to prepare ground-state chains of dozens of ions within tens of milliseconds in state-of-the-art experimental setups. In addition, we identify parameter regimes of the optomechanical interactions where individual localized modes can be selectively manipulated, and monitored through the light at the cavity output. These dynamics exemplify robust quantum reservoir engineering of strongly correlated mesoscopic systems and could find applications in optical cooling of solids.
****
报告题目Title:Structure and Water Oxidation Activity of 3d Metal Oxides 3d过渡金属氧化物的结构及其氧化水的活性
报 告 人Speaker:李晔飞 (Yefei Li)
Affiliation: 复旦大学 (Fudan University)
报告时间Time:8月16日(周二)上午10:00
报告地点Venue:校本部E106会议室,上海大学量子与分子结构国际中心SHU ICQMS

Chemistry Department, Fudan University
Eastern Scholar Professor
复旦大学化学系 青年研究员,东方学者特聘教授
2012年 复旦大学 化学系 博士毕业
2012至2014年 普林斯顿大学 化学系 博士后
2012-1014 Princeton Dept Chemistry Post doc fellow
2014年起在复旦大学化学系开展研究工作;2016年获上海市特聘教授(东方学者);2014年获上海市浦江人才计划,晨光计划。
主要从事表界面催化的理论模拟研究,通过密度范函理论模拟研究各种过渡金属氧化物表面催化反应的机理及其动力学。发表论文十余篇,代表性论文包括J. Am. Chem. Soc. 5篇, Acc. Chem. Res. 1篇,ACS Catal. 2篇,J. Phys. Chem. Lett. 1篇。

Dr. Li’s major research interest is the theoretical study of surface catalysis. Including the reaction mechanism/dynamics of chemical reactions catalyzed by the surface of transition metal oxides. Till now he has published 1 Acc. Chem. Res., 5 JACS, 2 ACS Catal., 1 J. Phys. Chem. Letters, etc.

****
报告题目Title:基于密度的量子力学-分子力学计算方法 Density-Based Adaptive QM/MM Methods
报 告 人Speaker:Mark Waller, Shanghai University
报告时间Time:2016年7月13日(周三)10:00
报告地点Venue:校本部E106会议室,上海大学量子与分子结构国际中心SHU ICQMS

Density-Based Adaptive QM/MM Methods
Mark P. Waller
waller@shu.edu.cn, m.waller@uni-muenster.de
QM/MM modeling has become one of the methods of choice for modeling macromolecular
systems. This is evidenced by the awarding on the 2013 Nobel Prize in Chemistry “for the
development of multiscale models for complex chemical systems”.1 However, one of the limitations
of QM/MM modeling is the traditional rigid partitioning of a given system into a QM and MM
region. For instance, this becomes problematic during QM/MM-MD simulations, as the initial
partitioning on the system eventually becomes invalid. There has been much work spanning more
than almost two decades on an adaptive variant, i.e. where the partitioning occurs during the
simulation. We recently wrote a clear and easy to follow review2 on the practical aspects of carrying
out adaptive QM/MM calculations.
Adaptive QM/MM methods use two types of partitioning criteria. Firstly, there are distance-based3
approaches, which are empirical in nature because the cut-offs must be fitted. Secondly, a number
based approach4, which enables a pre-determined integer number of molecules to surround the QM
core region. Our approach5 is to develop a method whereby no fitted parameters are needed to
partition the system, instead the system is analyzed and partitioned based on physical arguments.
This neatly circumvents empiricism, and makes the adaptive-QM/MM method more generally
applicable. Our new adaptive-QM/MM method is based on employing an auxiliary atom-centered
spherical density, which is analyzed to detect non-covalent interactions between the QM-core and
the rest of the system. If non-covalent interactions are detected between a fragment and any QMcore
atom, then the fragment is placed into the QM region. Based on this definition, all noninteracting
fragments are placed into the MM region.
References
1. http://www.nobelprize.org/nobel_prizes/chemistry/laureates/2013/press.html
2. Zheng, M.; Waller, M. P., Adaptive QM/MM methods, WIRES Comput. Sci. 2016, DOI.
10.1002/wcms.1255
3. Kerdcharoen, T.; Liedl, K. R.; Rode, B. M. Chem. Phys., 211, 313–323, 1996.
4. Takenaka, N.; Kitamura, Y.; Koyano, Y.; Nagaoka, M. Chem. Phys. Lett., 524, 56–61, 2012.
5.Waller, M. P.; Kumbhar, S; Yang, J., ChemPhysChem., 2014, 15, 3218–3225

****
物理学科Seminar第303讲

报告题目:Majorana费米子和拓扑量子计算(Majorana Fermions and Topological Quantum Computation)

报 告 人:Chuanwei Zhang(张传伟), Professor of Physics, Department of Physics, University of Texas at Dallas

报告时间:2016年7月15日(周五)上午10:00

报告地点:校本部G309

邀 请 人:张永平教授

报告摘要

Majorana fermions, first envisioned by E. Majorana in 1935 to describe neutrinos, often emerge as topological quasiparticle excitations of the underlying systems. Majorana fermions are intriguing because they are their own anti-particles and follow non-Abelian anyonic statistics. Although the emergence of Majorana fermions in any condensed matter or atomic system is by itself an extraordinary phenomenon, they have also come under a great deal of recent attention due to their potential use in fault tolerant topological quantum computation. In this talk, I will give a general introduction for topological quantum computation and Majorana fermions. I will discuss recent theoretical and experimental progress on the search for Majorana fermions in different experimental systems. I will highlight some contributions of my group in this rapidly developing field.

****

报告题目Title:无机有机杂化结构材料 Inorganic-Organic Framework Materials: There’s Plenty of Room in the Middle

报 告 人Speaker:拉斯阿拉莫斯国家实验室 Prashant Jain (Los Alamos National Lab.)

报告时间Time:2016年6月28日(周二)下午2:00

报告地点Venue:校本部E106会议室,上海大学量子与分子结构国际中心SHU ICQMS

Inorganic-Organic Framework Materials: There’s Plenty of Room in the Middle

Prashant Jain (Los Alamos National Lab.)

The study of hybrid inorganic-organic frameworks is one of the most fashionable areas of materials science. This presentation will give a basic introduction to the field and focus on multiferroic aspects of our recent work on dense hybrid frameworks.

Multiferroics are rare materials with coexisting ferroelectric and ferromagnetic orders. Magnetoelectric multiferroics, where the two phenomena are coupled and can be manipulated by one another, are rarer and only handful of these materials are known. During past decade there has been a resurgence of this field, which has primarily been driven by the exciting technological applications of magnetoelectric multiferroics.. In this presentation, I will present our findings on single-phase multiferroic hybrid framework materials. In addition, I will also present our latest results on magnetoelectric and magnetodielectric coupling in these materials.

****

理学院“当代科学前沿讲坛”第225讲

报告题目:Organic-based Magnets: New Chemistry, Physics, and Materials for this Millennium(有机系磁铁: 新型的化学物理材料)
报 告 人:Joel S. Miller(犹他大学)
报告时间:2016年6月20日9:00
报告地点:校本部HA102
邀 请 人:柏跃玲
主办单位:理学院化学系
报告简介:Molecule-based materials exhibiting the technologically important property of bulk magnetism have been prepared and studied in collaboration with many research groups worldwide frequently exhibit supramolecular extended 3-D structures.  These magnets are prepared via conventional organic synthetic chemistry methodologies, but unlike classical inorganic-based magnets do not require high-temperature metallurgical processing.  Furthermore, these magnets are frequently soluble in conventional solvents (e. g., toluene, dichloromethane, acetonitrile, THF) and have saturation magnetizations more than twice that of iron metal on a mole basis, as well as in some cases coercive fields exceeding that of all commercial magnets (e.g., Co5Sm).  Also several magnets with critical temperatures (Tc) exceeding room temperature have been prepared.  In addition to an overview of magnetic behavior, numerous examples of structurally characterized magnets made from molecules will be presented.  Our groups has discovered ten families of molecule-based magnets, mostly organic-based, and have significantly contributed to the family based upon the Prussian blue structure.  Four examples magnetically order above room temperature and as high at 127 oC.  These will include [MIII(C5Me5)2][A], [MnIII(porphyrin)][A] (A = cyanocarbon etc. electron acceptors) as well as M[TCNE]x, which for M = V is a room temperature magnet that can be fabricated as a thin film magnet via Chemical Vapor Deposition (CVD) techniques.  A newer class of magnets of [Ru2(O2CR)4]3[M(CN)6] (M = Cr, Fe; R = Me, t-Bu) composition will also discussed.  For R = Me an interpenetrating, cubic (3-D) lattice forms and the magnet exhibits anomalous hysteresis, saturation magnetization, out-of-phase, ?”(T), AC susceptibility, and zero field cooled-field cooled temperature-dependent magnetization data.  This is in contrast to R = t-Bu, which forms a layered (2-D) lattice.  Additionally, new magnets possessing the nominal Prussian blue composition, M'[M(CN)6]x and (Cation)yM'[M(CN)6], but not their structure, will be described.  New physics observed from examples of organic-based magnet will be discussed.

****

报告题目Title:Structural, electronic, and magnetic properties of graphene on metals: a first-principles perspective 金属上石墨烯的结构、电子和磁学第一原理计算

报 告 人Speaker:Elena Voloshina, Humboldt University of Berlin

报告时间Time:2016年6月12日(周日)上午9:00

报告地点Venue:校本部E106会议室,上海大学量子与分子结构国际中心SHU ICQMS

报告摘要Abstract

Graphene grown on metal surfaces is an exciting field of solid-state chemistry and physics from different points of view. Technologically, this is the main and the most perspective way for the large-scale preparation of high-quality graphene layers of different thicknesses with controllable properties. The obtained systems might be used for many applications, like spin filters (in graphene/ferromagnet sandwiches), gas sensors, or in case of graphene/metal moiré structures as templates for the preparation of exceptionally well-ordered nanocluster lattices. Along with the practical view on these systems, investigations of graphene/metal interfaces gave rise variety of fundamental questions, e.g., regarding the nature of bonding between graphene and metal and the origin of modifications of the electronic structure of graphene in vicinity of the Fermi level. Basing on the analysis of a large amount of experimentally and computationally obtained band structures, we proposed a universal model, which allows one to describe qualitatively any graphene/metal system. All experimental observations such as doping, hybridization of the valence band states of graphene and metal, and gap formation can be understood in the framework of the approach.

Elena Voloshina received her PhD in Chemistry in 2001 (Rostov State University, Russia). She was a postdoctoral research associate at RWTH Aachen University, at the Max Planck Institute for the physics of complex systems in Dresden and at the Free University of Berlin, Germany. Since 2014 she has been leading a junior research group at the Humboldt University of Berlin (within the department “Quantum Chemistry of Solids / Catalysis”, led by Prof. J. Sauer). She has a broad experience in the development and application of theoretical techniques for investigation of the electronic structure of a wide range of systems. She has co-authored more than 70 publications in peer reviewed journals.

 

报告题目Title: Spectroscopy and microscopy of graphene on metals    金属上石墨烯的光谱和显微

报 告 人Speaker:Yuriy Dedkov, IHP, Frankfurt (Oder)

报告时间Time:2016年6月12日(周日)上午10:00

报告地点Venue:校本部E106会议室,上海大学量子与分子结构国际中心SHU ICQMS

报告摘要Abstract

Graphene on metals, which structure can vary from simple lattice matched to commensurate moiré structures, is an ideal system for different kinds of surface science experiments allowing to study many fascinating phenomena. Here we present several examples on the application of electron spectroscopy (NEXAFS, XMCD, XPS, ARPES) and scanning probe methods (STM and AFM) for the investigation of the electronic structure of these systems: graphene on lattice matched 3d ferromagnetic metals (Ni and Co) and on lattice mismatched 4d and 5d metals (Rh, Ru, and Ir). These combined approaches allow to understand the bonding mechanism at the graphene-metal interface, the main features of the graphene-derived electronic structure as well as the imaging contrasts in the scanning probe experiments. All experimental data are compared with the state-of-the-art DFT calculations that lead to the deep understanding of the observed phenomena.

Yuriy Dedkov obtained his PhD in Physics in 2004 from the RWTH Aachen University, Germany. He got a Dr. habil. degree in 2013 at the Dresden University of Technology, Germany. He was a research associate at the Dresden University of Technology and in Fritz Haber Institute of the Max Planck Society, Berlin. Since 2011 during 4 years he was an application staff scientist at SPECS Surface Nano Analysis GmbH, responsible for the demo laboratory. Presently he is a Group Leader on the graphene research at the IHP Leibniz-Institute for the Innovative Microelectronics. He has a broad experience in many surface-science techniques with specialization in spin- and angle-resolved photoelectron spectroscopy and scanning probe microscopy. He has co-authored more than 100 publications in peer reviewed journals. In 2014 he received Gaede Prize of the German Vacuum Society for the series of works on the graphene-metal interfaces.

****

ICQMS seminar:Quantum manifestation of transition-state control of state-to-state dynamics

报告题目:态-态动力学过渡态控制的量子表现

(Quantum manifestation of transition-state control of state-to-state dynamics)

  :Dr. Hua Guo (郭华,University of New Mexico,美国新墨西哥大学)

报告时间:2016年6月14日上午10:00

报告地点:校本部E106

  :李永乐

主办单位:ICQMS

报告简介:

The concept of transition state is a fundamental one as the activated complex plays a dominant role in kinetics. We demonstrate that the transition state also controls reaction dynamics, even at the state-to-state level. It is shown that there are two kinds of reactant modes. An active mode is strongly coupled with the reaction coordinate at the transition state, thus promoting the reaction by channeling energy into the reaction mode. As a result, its excitation has little effect on the product state distribution. The other kind of modes has very little coupling with the reaction coordinate at the transition state, hence behaving as a spectator throughout the reaction. The energy deposited in a spectator mode is sequestered during the reaction and transferred into the vibration of the product. These detailed quantum state-resolved information sheds light on the transition state control of reactivity.

References:

1: B. Zhao and H. GuoJ. Am. Chem. Soc., 137 15964 (2015), State-to-state mode specificity: Energy sequestration and flow gated by transition state.

2: H. Guo and B. Jiang, Acc. Chem. Res., 47, 3679 (2014), The sudden vector projection model for reactivity: Mode specificity and bond selectivity made simple.

报告人简介:

郭华教授1982年毕业于成都电子科技大学基础科学部,1985年在四川大学获硕士学位,导师为鄢国森。1988年毕业于英国苏塞克斯大学,导师为John N. Murrel。后赴美国西北大学,在George C. Schatz课题组从事博士后研究。1990年-1998年任美国Toledo大学的助理教授、副教授。1998年加入新墨西哥大学,目前是新墨西哥大学的物理系和化学系教授。2013年,郭华教授获选美国物理学会会士。2015年,郭华教授荣获新墨西哥大学杰出教授(distinguished professor)称号。郭华教授的研究方向涵盖气相反应动力学、气体-表面反应动力学、异相催化与酶催化反应机理研究。

Hua Guo did his undergraduate study at Chengdu Institute of Electronic Engineering, China. After receiving a M.S. degree with Prof. Guo-sen Yan at Sichuan University, China, he moved in 1985 to the U.K. to pursue his D.Phil. degree at Sussex University under Prof. John N. Murrell, FRS. Following a postdoctoral appointment with Prof. George C. Schatz at Northwestern University, in 1988. From 1990 he started his independent career at the University of Toledo. He moved to the University of New Mexico in 1998 and is now Professor of Chemistry and Professor of Physics. He was elected Fellow of the American Physical Society in 2013. His research interests include reaction dynamics of reactions in the gas phase and at gas–surface interfaces, heterogeneous catalysis, and enzymatic reactions.

****

物理学科Seminar第291讲

低维炭材料与器件物理研究所Seminar第15期

 

报告题目:受限的线性碳链:制备与物性

(Confined linear carbon chains: Synthesis and properties)

 

  :石磊 博士 (维也纳大学)

 

报告时间:2016年6月16日(周四)上午10:00

 

报告地点:校本部G309

 

  :赵新洛 教授

 

报告简介:

The extreme instability and strong chemical activity of carbyne, the infinite sp1 hybridizedcarbon chain, are responsible for its low possibility to survive at ambient conditions. We successfully synthesized extremely long linear carbon chains (LLCCs) inside thin double walled carbon nanotubes as nanoreactors and protectors. Their existence, structure, lengths and yield have been proved by Raman, HRTEM, STEM and XRD. The results show that the single-triple bonded LLCCs including thousands of carbon atoms have at least six new Raman peaks, some of which are even stronger than the G-band. The optimum growth conditions, for example, diameter of the host tubes, annealing temperatures and time were carefully studied. The interaction and charge transfer between the LLCCs and their host nanotubes were explored using resonance Raman, low-temperature Raman and DFT calculations. Furthermore, the band gap of the LLCCs was examined by resonance Raman spectroscopy. The results suggest that the band gap of LLCCs in the range of 1.8 – 2.3 eV is inversely proportional to their lengths, which is also perfectly consistent with our DFT calculations.

 

报告人简介:

石磊博士,2011年7月硕士毕业于上海大学物理系赵新洛、盛雷梅课题组,随后到奥地利维也纳大学物理学院Thomas Pichler教授研究组攻读博士学位,于2015年获得维也纳大学自然科学博士学位,现在维也纳大学从事博士后研究。主要从事利用各类拉曼光谱对碳链、掺杂/填充碳纳米管以及其它新型碳纳米材料的制备及性能研究。今年4月份以第一作者在顶级期刊《Nature Materials》(IF:36.503)发表了关于碳链的最新研究成果:“Confined linear carbon chains as a route to bulk carbyne”,引起极大轰动,被上百家国内外主流媒体,包括奥地利ORF,英国MailDaily,中国科技日报等,争相报道,称赞“Scientists create world’s strongest material—carbyne in large amounts for the first time”。

****

物理学科Seminar第292讲

 

报告题目:物理学的七大奇迹(Seven wonders of physics)

 

  :Dr. Sir Michael Victor Berry (英国布里斯托尔大学)

报告时间:2016年6月13日(周一)上午10:00

报告地点:校本部J101

  :陈玺 教授

主办单位:理学院物理系

 

报告简介:

Sometimes, nature illustrates the abstract ideas of physics and mathematics in beautiful ways, and the ideas can be brought to life by simple demonstrations. My seven wonders—each with a deep underlying idea—include the great moon-driven river wave, light interference magnified in rainbows, quantum twists and turns, and the color of gold.

****

物理学科Seminar第293讲

 

报告题目:旋度力及其外延(Curl forces and beyond)

 

  :Dr. Sir Michael Victor Berry (英国布里斯托尔大学)

报告时间:2016年6月15日(周三)下午14:00

报告地点:校本部E301

  :陈玺 教授

主办单位:理学院物理系

 

报告简介:

Forces depending on position but which are not derivable from a potential, that is, forces with non-zero curl, give rise to dynamics that is not Hamiltonian or Lagrangian, while also being non-dissipative. Noether’s theorem does not apply, so the link between symmetries and conservation law’s is broken. The physical existence of curl forces has been controversial and the subject of controversy among engineers. But an example is familiar in optics: force on a dielectric particle in an optical field. Motion under curl forces near optical vortices can be understood in detail, and numemrics reveals a new kind of chaos. The full series of ‘superadiabatic’ correction forces is derived, leading to an exact slow manifold in which fast (internal) and slow (external) motion of the particle is separated.

****

物理学科Seminar第294讲

 

报告题目:大自然的光与人类认知的光(Nature’s optics and our understanding of light)

  :Dr. Sir Michael Victor Berry (英国布里斯托尔大学)

报告时间:2016年6月16日(周四)下午15:00

报告地点:校本部J101

  :陈玺 教授

主办单位:理学院物理系

 

报告简介:

Optical phenomena visible to everyone have been central to the development of, and abundantly illustrate, important concepts in science and mathematics. The phenomena considered include rainbows, sparking reflections on water, mirages, green flashes, earthlight on the moon, glories, daylight, crystals, and the squint moo. The concepts include refraction, caustics(focal singularities of ray optics), wave interference, numerical experiments, mathematical asymptotics, dispersion, complex angular momentum(Regge poles). Polarization singularities, Hamilton’s conical intersections of eigenvalues (‘Dirac points’), geometric phases, and visual illusions.

****

物理学科Seminar第296讲

报告题目:卤化物钙钛矿:神奇的新型光伏材料

(Halide Perovskites: The New Wonder Photovoltaic Material)

  :Sum Tze Chien (岑子健) 教授(Nanyang Technological Univeristy)

报告时间:2016年6月16日(周四)下午13:00

报告地点:校本部E106

  :马国宏 教授

 

报告简介:

Organic-Inorganic halide perovskite solar cells are presently the forerunner amongst the solution-processed photovoltaic technologies – with efficiencies exceeding 22%. In this talk, I will review the photophysical mechanisms of the workhorse CH3NH3PbI3 system. In addition, I will highlight some of our latest findings in perovskite single crystals and low-dimensional perovskites (i.e., core-shell perovskite nanocrystals and nanoplatelets). Other novel properties of this amazing family of materials beyond the CH3NH3PbI3 system will also be featured.

报告人简介:

Dr. Tze-Chien Sum is an Associate Professor at the Division of Physics and Applied Physics, School of Physical and Mathematical Sciences (SPMS), Nanyang Technological University (NTU) where he leads the Femtosecond Dynamics Laboratory. He received his Ph.D. in Physics from the National University of Singapore (NUS) in 2005, for the work in proton beam writing and ion-beam spectroscopy. His present research focuses on investigating light matter interactions; energy and charge transfer mechanisms; and probing carrier and quasi-particle dynamics in a broad range of emergent nanoscale and light harvesting systems. Dr Sum received a total of 11 teaching awards from NUS and NTU, including the coveted Nanyang Award for Excellence in Teaching in 2006 and the 2010 SPMS Teaching Excellence Honour Roll Award. Most recently, he received the 2013 SPMS Young Researcher Award; the Institute of Physics Singapore 2014 World Scientific Medal and Prize for Outstanding Physics Research; the 2014 Nanyang Award for Research Excellence (Team); and the 2015 Chemical Society of Japan Asian International Symposium Distinguished Lectureship Award. More information can be found at http://www.ntu.edu.sg/home/tzechien/spms/index.html

 

主要代表工作: Science (1), Nature Materials (2), Nature communications (3), Nano letters (3)和advanced materials (5)等

****

过往新闻 Past news

****
中国大陆首届PHENIX 研讨会圆满闭幕!

Where: Shanghai University

When: Jan 14th – 15th, 2016

Website: http://icqms.shu.edu.cn/phenix2016

上海大学校园新闻给出了详细报道。
****

农历新春佳节到来之际,Prof. Jeffrey Reimers和同样在华工作的部分外国专家5日下午在人民大会堂接受了国务院总理李克强的亲切会见,并参加了座谈会。李克强代表中国政府和人民,向外国专家和他们的家属致以新春祝福,向所有支持中国改革开放和现代化建设的国际友人表示诚挚问候。

下面是详细报道。

****

5月26日-5月30日

2016上海中德双边研讨会:多尺度生物分子模拟

开会地点:上海国丰酒店
SINO-GERMAN WORKSHOP ON
BIOMOLECULAR SIMULATIONS ACROSS SCALES

Our members Malgorzata Biczysko and Yongle Li will give a presentation at 05/29/2016!

我中心Malgorzata、李永乐两位老师已于29日做会议报告。

****
欢迎在校本科生报名上海大学2016年暑期学校!

点此下载报名表

 

2016年度青年东方学者、东方学者候选人名单公示

东方学者名单

青年东方学者名单

****

国际前沿计算分子生物物理研讨会已于7月22日-25日在上海纽约大学(浦东)召开。
我中心李永乐老师在会场做海报展示。
详情请见:
http://www.computational-chemistry-workshop.org

 

****
!!!!
A conference on theoretical/computational simulations is coming soon!
The 4th International Conference on Molecular Simulation
Oct. 23 – 26, 2016
Shanghai, China
ICMS-2016 will take place at the Crowne Plaza Shanghai Hotel near the Shanghai Jiao Tong University (Xuhui Campus). One can get to there by metro train, Line 10 or Line 11.
https://icms2016.org
Yongle will give an oral on that conference.
Bill Goddard will come to visit SHU for two days after that conference.
!!!!
****