报告介绍 报告摘要：Active matter consists of a collection of objects that are able to continu-ously convert stored biological or chemical energy to drive their motion. The interest in studying the dynamics of active matter originates from the aim to understand the intriguing self-organization phenomena in nature, including bird flocks,bacteria colonies, tissue repair, and cell cytoskeleton.Very recently, bre...

报告介绍 报告摘要：报告内容分为两部分， 一部分是碳纳米材料（包括单壁碳纳米管、石墨烯）生长机理的分子动力学理论研究。通过自下而上的有机合成方法和分子动力学模拟，生长出手 性和半径都得到控制的单壁碳纳米管；通过DFTB的分子动力学模拟，分别研究 了在Ni和Cu表面石墨烯的两种生长机理：体相-表面和纯表面催化机理。第二部分以有机催化的羟醛缩合反应为例介绍一种功能 强大的全局探索化学反应机理的新方法-Global Reaction Routine Ma...

报告介绍 报告摘要： 　　Multiferroics are materials with coexisting magnetic and ferroelectric orders, where the cross-coupling between two ferroic orders can result in strong magnetoelectric effects [1-4]. Therefore, it is of both fundamental and technological interest to visualize cross-coupled magnetoelectric domains and domain walls in multiferroics. Recently, intriguing topological defects with six inte...

报告介绍 报告摘要： 　　研究燃料燃烧过程中的化学反应机理及其动力学机制是认识燃烧现象的本质的基础，同时对实现数值模拟宏观燃烧现象如火焰温度、污染物排放等至关重要。随着量子化学方法和计算机水平的发展，理论计算在燃烧化学动力学基础研究领域逐渐发挥越来越重要的作用.本报告将讨论两个典型燃烧化学体系（即丙烷低温氧化和乙醇的高温解离）的动力学研究以及不确定性分析。

报告介绍 报告摘要：　　A comprehensive understanding of the underlying recognition mechanism toward different shapes in molecular sorting and catalysis is unfortunately still missing, owing to the lack of structural and dynamic information under operating conditions. We here demonstrate that such difficulties can be overcome by state-of-the-art molecular dynamics simulations with atomistic details. Focusing ...

报告介绍 报告摘要： 　　The understanding of the working mechanisms of enzymes is of both fundamental and practical interest. Quantum chemical calculations have been recognized as a complement and alternative to experimental techniques in the elucidation of enzymatic reaction mechanisms. Two popular protocols have been developed, the quantum chemical cluster (QC cluster) approach, using a relatively small mo...

报告介绍 Abstract: Since the discovery of high-Tc superconductivity in Fe-pnictides, layered pnictides have attracted a lot of attention as a new platform for inducing novel electronic states. In this talk, we report on a new bulk Dirac material SrMnBi2 that hosts highly anisotropic Dirac fermions in its Bi square net. Based on results from a first-principles calculation, quantum oscillations, and angle...

报告介绍 报告摘要： 　　Optical irradiation accompanied by spontaneous anti-Stokes emission can lead to cooling of matter, a phenomenon known as laser cooling or optical refrigeration proposed in 1929 by Peter Pringsheim. In solid state materials, the cooling is achieved by annihilation of lattice vibrations (i.e., phonons). Since the first experimental demonstration in rare-earth doped glasses, considerable...

报告介绍 报告摘要： 　　Graphene and other atomically thin transition metal dichalcogenides (TMDs), as exceptional two dimensional materials, possess extremely promising potential for fundamental studies and practical applications. Here we report our studies on 2D materials such as graphene, MoS2, TaSe2 and WS2. Photons, electrons, phonons and the interaction among them are systematically investigated throug...

报告介绍 Abstract       　　In this talk, I will discuss our recent work of an atomic scale investigation of growth mechanism and direct observation of growth intermediates for CVD graphene on Cu(111) and Cu(110) under ultrahigh vacuum condition using methane as precursor, by in-situ low-temperature scanning tunneling microscopy (LT-STM), and corroborated by density-functional t...

报告介绍 报告摘要： The skyrmion crystal is a new material of current interest. It carries a topological charge and a Berry phase in real space and is anticipated to produce unconventional spin-electronic phenomena, such as the topological Hall effect and to exhibit spectacular dynamic properties. Technologically, skyrmion crystal may be exploited as a new class of spintronic material due to its unusual resp...

报告介绍 报告摘要： With the rapid development of the modern computational techniques, computational studies on the condensed matter, including understanding physical mechanism, simulating specific dynamics processes and designing desired materials, have played a more and more important role. In this talk, I will take new solar energy materials, a quaternary semiconductor alloy we have worked on for a few ye...

报告介绍 Abstract: 　　ZnO nanocrystallite possesses very rich morphology depending on growth conditions, and may have potential applications in several optoelectronic applications. Here I provide several examples on how such hierarchical nanostructures are formed, and how the resonant electro- magnetic responses in the hierarchical nanostructures are realized.

报告介绍 报告摘要： 继电子学光子学之后,目前声子学和声子器件的研究进展备受关注。声子学的研究对象包括热电材料、热二极管、热斗蓬和热超构材料等。热电材料能够实现能量从热能到电能的直接转化，可以将工业生产和日常生活中大量的废弃热能变为有用的电能，从而应对能源替代的问题。研究热电材料的关键是如何提高纳米热电材料的能量转换效率，即热电材料的性能参数zT。理想的热电材料需要具有很低的热导率和高的电导率。因此我们关注研究具...

报告介绍 报告摘要： There are rich physics and chemistry in two-dimensional (2D) layered structures beyond graphene. Using first-principles total energy calculations and in collaboration with experimentalists, we have explored a number of such systems. These include the electron-rich acceptors in Bi2Te3 [1], using native defects as a probe to explore 3D potential profile of Bi2Se3 surfaces [2], and improved ...

报告介绍 报告摘要：　　In this talk, I will discuss about “low dimensional silicon and water structures”. Silicon and water belong to ‘tetrahedral network’ liquid family. They exhibit many common behaviors in liquid to solid phase transitions. I investigated their phase behaviors in nanoscale confinements using Molecular dynamics (MD) simulation. MD simulations revealed similar l...