教育与研究经历

2003.9-2008.7    吉林大学//理论化学研究所                博士

2008.9-2011.10     挪威奥斯陆大学//理论与计算化学中心          博士后（合作导师：Head of Catalysis Group: Mats Tilset教授）

（兼）2011.6-7    西班牙国际物理中心Donostia International Physics Center（DIPC）      访问学者（Visiting Scientist）

（合作导师：Aitor Bergera教授）访问DIPC期间与美国康奈尔大学诺贝尔奖获得者Roald Hoffmann和著名物理学家Neil W. Ashcroft合作，开展超高压方面的研究工作，发表在物理评论杂志上。

2011.11-2013.6    美国佐治亚大学//计算量子化学中心           研究学者(Research Scholar)（合作导师：著名计算化学家Paul von Ragué Schleyer美国艺术与科学院院士、国际量子分子科学院院士、德国巴伐利亚科学院院士）

（兼）2012.     美国麻省理工学院//材料科学与工程系//核科学与工程系   访问学者（Visiting Scientist）（合作导师：Ju Li教授，美国物理学会会士、美国材料研究学会会士）

2013.7-2014.6      韩国科学技术研究院//计算科学中心           博士后

2014.7-2014.12    德国Hanse-Wissenschaftskolleg (HWK)高级研究所    Fellow（合作导师 Academic Host: Thomas Frauenheim教授）

（兼）2014.7-2015.8  德国雅各布大学//工程与科学学院           访问学者（Visiting Scientist）（合作导师：Thomas Heine教授）

2015.1-2015.12    德国不莱梅大学//计算材料中心             博士后研究员（合作导师：计算材料中心主任Thomas Frauenheim教授）

（兼）2015.10-12   德国洪堡大学//物理系IRIS Adlershof             访问学者（Visiting Scientist）（合作导师：主任Claudia Draxl教授，美国物理学会会士）

2016.2-至今      华中科技大学//化学与化工学院            研究员、博士生导师

2016.7-8       美国犹他州立大学（Utah State University）      Visiting Professor（合作导师：Alexander I. Boldyrev教授）

研究领域与兴趣

第一性原理计算，高精度量子化学从头计算，分子动力学模拟，蒙特卡洛模拟，有限元模拟，多尺度模拟

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

研究方向和研究领域：

1. 多孔材料（MOFs/COFs/ZIFs）及其在能源转换和存储方面的应用

2. 二维材料//拓扑绝缘体//拓扑相位材料

3. 非线性光学材料//发光材料//磁性材料

4. 超高压化学和物理//极端条件下的凝聚态物理//行星内部物质的存在形态和超导电性

5. 催化化学和物理//表面化学和物理//反应机理

6. 原子簇化学和物理 (包括：平面四配位和超配位、芳香性和反芳香性)

  

研究背景和研究动机：随着计算机技术和各类不同计算方法的飞速发展，高性能计算(High Performance Computing (HPC))应运而生，成为继常规的实验方法和理论方法之后，第三种重要的科学研究方法，并且随着计算机技术的进一步发展变得越来越重要，HPC是现代科学技术和社会生产力发展到一定阶段的产物，它预示着人类认识客观物质世界的思维方式和认知方法的变革。当前，HPC已经渗透到现代科学的各个分支，对日常生活和工业生产已经产生了广泛而深刻的影响，并会继续影响着人类社会生活的各个方面。从本质上说，HPC是一种虚拟实验室(Virtual Laboratory)，它突破了传统的理论和实验方法在时间上和空间上的局限性，极大的放大了人类认识世界和改造世界的能力。HPC特别适合研究在极端条件下的化学和物理过程，如原子弹爆炸，宇宙大爆炸，行星内部物质存在状态，天气预报，冶金矿产探索，高温超导材料，等。在这些超高温和超高压极端条件下，传统的理论方法和实验方法很难有用武之地，而HPC则可大展拳脚。另一方面，高性能计算可降低研发成本、缩短研发周期、加快产业化进程，对于新型功能材料、能源材料的研发具有重要意义。HPC与传统学科交叉和杂化(Hybrid)之后，诞生了很多新兴学科，催生了很多新的增长点，极大的推动了交叉学科和新兴学科的发展。HPC在化学、物理、材料、纳米等领域有着广阔的应用前景，与我们课题组的研究工作密切相关。

 

研究方法和研究理念：我们的研究方法基于可靠详尽的计算，我们的研究兴趣在于建立定性的理解而不是产生大量高度精确的计算数据，通过分析电子结构和原子间的成键化学，我们希望提供一个概念性的框架帮助实验化学家合成具有特殊结构和新奇性质的化合物和功能材料。另一方面，我们希望通过全面系统的计算和模拟在不同的化学分支之间建立起内在的联系，在不同学科（化学、物理、材料、纳米等）之间构筑桥梁和纽带，让物理学家、材料学家、纳米科学家觉得化学的直觉和知识是非常重要和必要的，基于化学直觉和知识，更容易、更方便地解决科学问题，充分体现出化学作为“中心学科”的作用和地位。此外，通过计算模拟帮助科研工作者理解纷繁复杂现象背后的化学物理本质，并推动潜在的技术上的应用，以加速产学研一体化的进程。期待我们的研究工作能够为能源、环境、可持续发展诸多挑战性难题的解决提供一些有价值、富有指导性的理论线索和依据。

 

研究手段和研究工具：面向国家发展的重大需求，运用高性能计算软件(如：Gaussian, ADF, Turbomole, VASP, CASTEP, Dmol3, Quantum ESPRESSO, SIESTA, 等)来解决化学、物理、材料、纳米、生物等领域重要而有兴趣的问题。从长远考虑，我们会根据实际问题的需要发展一些计算方法、开发一些计算模拟的程序，来弥补现有的空缺和功能用途方面不完善的地方，以便更好地解决科研工作中遇到的问题和难点。

Gaussian: http://www.gaussian.com/,http://expchem3.com/

ADF: https://www.scm.com/

Turbomole: http://turbomole.com/

NWChem: http://www.nwchem-sw.org/index.php/Main_Page

Molpro: http://www.molpro.net/

Orca: https://orcaforum.cec.mpg.de/

CFOUR: http://www.cfour.de/

VASP: http://www.vasp.at/

CASTEP: http://castep.org/

Dmol3: http://www.chem.cmu.edu/courses/09-560/docs/msi/quantum/3a_DMol3.html

SIESTA: http://departments.icmab.es/leem/siesta/

Quantum Espresso: http://www.quantum-espresso.org/

Crystal: https://en.wikipedia.org/wiki/Crystal_(software)

CP2K: https://www.cp2k.org/

ABINIT: https://en.wikipedia.org/wiki/ABINIT

DFTB+: http://www.dftb-plus.info/

ATK: https://en.wikipedia.org/wiki/Atomistix_ToolKit

LAMMPS: http://lammps.sandia.gov/

References：

http://www.4243.net/

https://c.glgoo.top/scholar?hl=zh-CN&as_sdt=0%2C5&q=semoconducting+monolayer+materials+as+a+tunable&btnG=

http://www.ndtsg.com/

https://xues.glgoo.org/

http://so.hiqq.com.cn/

Periodic table: https://en.wikipedia.org/wiki/Periodic_table; http://www.lookchem.com/Periodic-Table/

Space group：https://en.wikipedia.org/wiki/Space_group

Crystal system：https://en.wikipedia.org/wiki/Crystal_system

NIST：https://www.nist.gov/

招生与招聘：本课题组因工作需要长期招收计算和模拟方面的硕士、博士、博士后。（长期招收博士后，博士后随时可以进站：年薪17.5万元（起薪），税后1.25万元左右/月，业绩出色者，可以加薪），本课题组长期招收推荐免试硕士研究生和直接攻读博士研究生（化学、物理、材料、纳米、能源、环境等背景均可）。

本课题组与挪威、德国、西班牙、美国、韩国、香港等多个国家和地区著名大学的研究组建立并保持着长期的合作关系，（品学兼优的学生可以直接推荐至国外继续深造）学生可以根据实际情况前往合作研究、联合培养或者继续深造。非常欢迎各种形式（短期、中期、长期）的合作与访问交流，欢迎来电来函联系。热忱欢迎有兴趣的同学积极加盟!  同时也欢迎本科生同学来做毕业设计！

承担项目与课题

（1）二维材料的理论模拟和探索（华中科技大学2016年人才引进基金），项目编号： 2006013118，项目起止年月：2016年1月-2018年12月。（项目负责人）

（2）金属有机骨架吸附CO2的计算化学研究（华中科技大学自主创新基金），项目编号：0118013090，项目起止日期：2016年1月-2018年12月。（项目负责人）

（3）胺功能化的金属有机骨架捕获CO2及其微观机理的理论研究（国家自然科学基金/面上项目），项目批准号：21673087，项目起止日期：2017年1月- 2020年12月。（项目负责人）

（4）二维平面超配位材料的理论研究（国家自然科学基金/面上项目），项目批准号：21873032，项目起止日期：2019年1月- 2022年12月。（项目负责人）

学术兼职

1.   2016.3--今，全国材料新技术发展研究会常务理事 

2.   美国化学会会员

3.   英国皇家化学会会员

4. Editorial/ Reviewer board of journal, The Scientific Pages of Metallurgical and Material Engineering.

5. Guest Editor, Journal of Chemistry.

6. Member of RSC Advances Reviewer Panel

7.   担任ACS, RSC, Wiley, Elsevier, SpringerLink等期刊杂志出版社的审稿人。迄今已经为J. Am. Chem. Soc., Acc. Chem. Res., Chem. Commun., J. Phys. Chem. Lett., Nanoscale, J. Mater. Chem. A, J. Mater. Chem. C, Chem. Eur. J, Inorg. Chem., Phys. Chem. Chem. Phys.等50多种国际著名期刊杂志审稿人，2014、2015、2016年分别应邀为英国皇家化学会审稿14、17、17次。部分代表性的审稿期刊如下：

(1)   Accounts of Chemical Research

(2)   Journal of the American Chemical Society

(3)   Journal of Applied Physics

(4)   Journal of Physical Chemistry A

(5)   Journal of Computational and Theoretical Chemistry

(6)   Journal of Theoretical and Applied Physics

(7)   Computational Materials Science

(8)   RSC Advance

(9)   Chemical Communications

(10)  Physical Chemistry Chemical Physics

(11)  Journal of Materials Chemistry C

(12)  New Journal of Chemistry

(13)  CrystEngComm

(14)  Synthetic Metals

(15)  Applied Sciences

(16)  Journal of Physical Chemistry Letters

(17)  Chemosphere

(18) Inorganic Chemistry

(19) Nanoscale

(20) Organic Electronics

(21) Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal Chemistry

(22) Acta Phys Chim Sin

(23) Surface Review and Letters (SRL)

(24) Journal of Physical Chemistry C

(25) Molecular Simulation

代表性成果

已经在J. Am. Chem. Soc., Angew. Chem. Int. Ed., Chem. Sci.等国际著名SCI刊物上发表论文53篇，其中40篇为第一作者，30篇为通讯作者。研究成果获得了国际同行的广泛关注，被多家媒体作为新闻、科研亮点、封面文章和前沿文章报道。多次受邀在国际会议以及著名大学做相关的学术报告（受邀30多个国际会议的邀请报告）。其中在二维材料研究方面：我们预测了一类新型二维平面超配位材料，开辟了二维材料研究的新分支；代表性的Cu2Si单层材料已经被实验制备出来，是一类全新的拓扑相位材料，可用于高速低耗散的纳米电子器件，充分证明我们理论预测的正确性。

近期国际会议邀请报告：

（1）杨利明受邀出席国际会议—计算化学的理论与应用（Theory and Applications of Computational Chemistry, TACC），并做邀请报告http://www.tacc2016.org/speakers/，TACC（http://www.tacc2016.org/）与ICQC和WATOC并列为理论化学与计算化学界规模最大、影响力最高、承认程度最高的三大国际盛会。ICQC：International Congress of Quantum Chemistry；WATOC：The World Association of Theoretical and Computational Chemists。TACC是每4年一次的国际盛会，TACC-2004年在韩国庆州，2008年在中国上海，2012年在意大利帕维亚，2016年将在美国西雅图。

（2）杨利明受邀出席国际化学键会议http://www.chem.ucla.edu/~ana/ICCB2016.html，并做邀请报告

http://www.chem.ucla.edu/~ana/accepted_speakers.pdf 国际化学键会议International Conference on Chemical Bonding（ICCB）是专门针对化学、生物化学和材料科学中的核心概念--化学键而举办的国际盛会，它汇集了国际上化学键领域著名的专家学者。该会议是只有邀请报告人才能参与的会议。

（3）杨利明应邀出席能源、材料、纳米技术会议2016 Energy, Materials, Nanotechnology (EMN) Meeting on Metal-Organic Frameworks，并做邀请报告http://emnmeeting.org/MOF/invited-speakers/ 。

 （4）杨利明作为邀请嘉宾出席：第十一届中美华人纳米论坛 The 11th Sino-US Symposium on Nanoscale Science and Technology

http://nano2016.csp.escience.cn/dct/page/65581

 （5）杨利明受邀出席第10届国际计算物理大会http://www.iccpx.org/index.html，并做2场邀请报告

http://www.iccpx.org/TechnicalProgram/1272.html，http://www.iccpx.org/TechnicalProgram/1252.html

 （6）杨利明受邀出席第4届国际分子模拟大会（the 4^thInternational Conference on Molecular Simulation (ICMS-2016) which will be held in Shanghai, China, from October 23^rdto 26^th, 2016. https://www.icms2016.org/），并做邀请报告https://www.icms2016.org/speakers.php?lang=en, 中文版会议主页 https://www.icms2016.org/speakers.php?lang=zh  

 （7）欢迎广大莘莘学子参加2017年华中科技大学化学与化工学院夏令营！

 

 

1.Li-ming Yang, Yi-hong Ding, Qiang Wang, and Chia-chung Sun, Monosilicon-Substituted Cyanoacetylene: A Computational Study, J. Comput. Chem. 2006, 27, 578–595. http://onlinelibrary.wiley.com/doi/10.1002/jcc.20365/pdf

 

2.Li-ming Yang, Yi-hong Ding, and Chia-chung Sun, Design of the sandwich-like compounds based on the all-metal aromatic unit Al₃^-, ChemPhysChem2006, 7, 2478-2482. http://onlinelibrary.wiley.com/doi/10.1002/cphc.200600564/pdf

 

3.Li-ming Yang, Yi-hong Ding, and Chia-chung Sun,Design of sandwich-like complexes based on the planar tetracoordinate carbon unit CAl₄^2-, J. Am. Chem. Soc. 2007, 129, 658-665. http://pubs.acs.org/doi/pdf/10.1021/ja066217w

 

4.Li-ming Yang, Yi-hong Ding, and Chia-chung Sun, Assembly and stabilization of a planar tetracoordinated carbon radical CAl₃Si: a way to design spin-based molecular materials, J. Am. Chem. Soc. 2007, 129, 1900-1901. http://pubs.acs.org/doi/pdf/10.1021/ja068334x

 

5.Li-ming Yang, Yi-hong Ding, and Chia-chung Sun, Sandwich-like compounds based on the all-metal aromatic unit Al₄^2-and the main-group metals M (M=Li, Na, K, Be, Mg, Ca), Chem. Eur. J. 2007, 13, 2546-2555. http://onlinelibrary.wiley.com/doi/10.1002/chem.200601223/pdf

 

6.Li-ming Yang, Jian Wang, Yi-hong Ding, and Chia-chung Sun, Theoretical study on the assembly and stabilization of a silicon-doped all-metal aromatic unit SiAl₃^-, Organometallics 2007, 26, 4449-4455. http://pubs.acs.org/doi/pdf/10.1021/om700482b

 

7.Li-ming Yang, Jian Wang, Yi-hong Ding, and Chia-chung Sun, Investigation of the Typical Triangular Structure B₃ in Boron Chemistry: Insight into Bare All-Boron Clusters Used as Ligands or Building Blocks, J. Phys. Chem. A 2007, 111, 9122-9129. http://pubs.acs.org/doi/pdf/10.1021/jp074645y

 

8.Li-ming Yang, Yi-hong Ding, and Chia-chung Sun, Theoretical study on the assembly and stabilization of a magic cluster Al₄N^-, J. Phys. Chem. A 2007, 111, 10675-10681. http://pubs.acs.org/doi/pdf/10.1021/jp071054z

 

9.Li-ming Yang, Yi-hong Ding, Wei Quan Tian and Chia-chung Sun,Planar carbon radical s assembly and stabilization, a way to design spin-based molecular Materials, Phys. Chem. Chem. Phys 2007, 9, 5304–5314. http://pubs.rsc.org/en/content/articlepdf/2007/CP10.1039/B707898F

 

10.Li-ming Yang, Yi-hong Ding, and Chia-chung Sun, The Si-doped planar tetracoordinate carbon (ptC) unit CAl₃Si^-could be used as a building block or inorganic ligand during cluster-assembly, Theor. Chem. Acc. 2008, 119, 335-342. http://www.springerlink.com/content/31118363t2370036/

 

11.Li-Ming Yang, Hai-Peng He, Yi-Hong Ding, and Chia-Chung Sun,Achieving stable hypercarbon CB₆^2--based cluster-assembled complexes: A general strategy, Organometallics 2008, 27, 1727–1735.  http://pubs.acs.org/doi/abs/10.1021/om7008588

 

12.Li-ming Yang, Jian Wang, Yi-hong Ding, and Chia-chung Sun, Sandwich-like compounds based on bare all-boron cluster B₆^2-, Phys. Chem. Chem. Phys. 2008, 10, 2316–2320. http://pubs.rsc.org/en/content/articlepdf/2008/cp/b800650d

 

13.Li-ming Yang, Chang-bin Shao, Yi-hong Ding and Chia-chung Sun,Cluster-assembled compounds comprising an all-metal subunit Li₃Al₄^-­­, Phys. Chem. Chem. Phys. 2008, 10, 2020–2025. http://pubs.rsc.org/en/Content/ArticleLanding/2008/CP/b716362b#!divAbstract

 

14.Li-ming Yang, Xiao-ping Li, Yi-hong Ding, and Chia-chung Sun,Theoretical Study on a Class of Organometallic Complexes Based on All-Metal Aromatic Ga₃^-Through Sandwiching Stabilization, Eur. J. Inorg. Chem. 2008,2099–2106. http://onlinelibrary.wiley.com/doi/10.1002/ejic.200800029/pdf

 

15.Li-ming Yang, Xiao-ping Li, Yi-hong Ding, and Chia-chung Sun,CSi₂Ga₂: A neutral planar tetracoordinate carbon (ptC) building block, J. Mol. Model. 2009, 15, 97-104. http://www.springerlink.com/content/b8525puwu7920g5m/

 

16.Hai-Peng He, Li-Ming Yang, Yi-Hong Ding,Theoretical Study on the Sandwich-like Compounds Containing the Planar Tetracoordinate Carbon Unit CAl₂Si₂, Chem. J. Chin. Univ. Chin. 2009, 30, 2464-2468. http://en.cnki.com.cn/Article_en/CJFDTOTAL-GDXH200912031.htm

 

17.Chenling Qu, Li-ming Yang, Songcheng Yu, Song Wang, Yuping Bai, Hanqi Zhang,Investigation of the interactions between ginsenosides and amino acids by mass spectrometry and theoretical chemistry, Spectrochimica Acta Part A. 2009, 74, 478-483.

http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6VNG-4WNB585-1-7&_cdi=6178&_user=674998&_pii=S1386142509003138&_origin=gateway&_coverDate=10%2F01%2F2009&_sk=999259997&view=c&wchp=dGLzVtb-zSkzV&md5=549cf0b3b14c3d2e2d720d0cbd5a352e&ie=/sdarticle.pdf

 

18.Li-Ming Yang, Ponniah Vajeeston, Ponniah Ravindran, Helmer Fjellvåg, and Mats Tilset,

Theoretical investigations on the chemical bonding, electronic structure, and optical properties of MOF-5, Inorg. Chem. 2010, 49 (22), 10283–10290. http://pubs.acs.org/doi/pdf/10.1021/ic100694w. 

 

19.Li-Ming Yang*, Ponniah Vajeeston, Ponniah Ravindran, Helmer Fjellvåg, and Mats Tilset*, Revisiting isoreticular MOFs of alkaline earth metals: A comprehensive study on phase stability, electronic structure, chemical bonding, and optical properties of A-IRMOF-1 (A = Be, Mg, Ca, Sr, Ba), Phys. Chem. Chem. Phys., 2011, 13, 10191-10203. http://pubs.rsc.org/en/content/articlepdf/2011/cp/c0cp02944k

 

20.Li-Ming Yang*, Ponniah Ravindran, Ponniah Vajeeston and Mats Tilset*, Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal-organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba), RSC Adv., 2012, 2, 1618-1631.

http://pubs.rsc.org/en/Content/ArticleLanding/2012/RA/C1RA00187F#!divAbstract

 

21.Li-Ming Yang*, Ponniah Ravindran, Ponniah Vajeeston and Mats Tilset*, Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties, Phys. Chem. Chem. Phys., 2012, 14, 4713–4723. http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/C2CP24091B

 

22.Li-Ming Yang*, Ponniah Ravindran, Ponniah Vajeeston and Mats Tilset*, Formation of intermediate band materials: isoreticular metal-organic framework-993 and its analogues, J. Mater. Chem. 2012, 22, 16324-16335. http://pubs.rsc.org/en/Content/ArticleLanding/2012/JM/c2jm31360j

 

23.Andreas Hermann, Ainhoa Suárez, Idoia G. Gurtubay, Li-Ming Yang, Aitor Bergara, Neil. W. Ashcroft, and Roald Hoffmann, LiB and its boron-deficient variants under pressure, Phys. Rev. B 2012, 86, 144110. http://prb.aps.org/abstract/PRB/v86/i14/e144110

 

24.Xiao-Jun Li*, Hong-Jiang Ren, and Li-Ming Yang*, An Investigation of Electronic Structure and Aromaticity in Medium-Sized Nanoclusters of Gold-Doped Germanium, Journal of Nanomaterials, Volume 2012 (2012), Article ID 518593, 8 pages. http://www.hindawi.com/journals/jnm/2012/518593/

 

25.Xiaojun Li*,Kehe Su*,Xiaohui Yang, Limei Song, and Li-Ming Yang, Size-selective effects in the geometry and electronic property of bimetallic Au–Genanoclusters,Comput. Theor. Chem., 2013,1010, 32–37. http://www.sciencedirect.com/science/article/pii/S2210271X13000443

 

26.Li-Ming Yang*, Ponniah Ravindran, and Mats Tilset*, Solid-State Structure and Calculated Electronic Structure, Formation Energy, Chemical Bonding, and Optical Properties of Zn₄O(FMA)₃ and its Heavier Congener Cd₄O(FMA)₃, Inorg. Chem. 2013, 52, 4217−4228. http://pubs.acs.org/doi/abs/10.1021/ic301928a

 

27.Li-Ming Yang*, Ponniah Ravindran, Ponniah Vajeeston, Stian Svelle, and Mats Tilset*, A quantum mechanically guided view on crystal structure, chemical bonding, electronic structure, and optical properties of Cd-MOF-5, Microporous Mesoporous Mater. 2013.175. 50–58. http://www.sciencedirect.com/science/article/pii/S1387181113001480

 

28.Li-Ming Yang*, Quantum chemistry investigation of A-IRMOF-M0 series (A = Zinc, Cadmium, and alkaline-earth metals) on crystal structure, electronic structure, formation energy, chemical bonding, and optical properties, Microporous Mesoporous Mater. 2014. 183. 218–233. http://www.sciencedirect.com/science/article/pii/S1387181113004964

 

29.Li-Ming Yang* and Raghani Pushpa, Tuning electronic and optical properties of a new class of covalent organic frameworks, J. Mater. Chem. C, 2014, 2, 2404–2416.http://pubs.rsc.org/en/Content/ArticleLanding/2014/TC/c3tc32252a#!divAbstract  

 

30.Li-Ming Yang*, Guo-Yong Fang, Jing Ma, Eric Ganz, Sang Soo Han, Band gap engineering of paradigm MOF-5, Cryst. Growth Des. 2014, 14, 2532−2541. http://pubs.acs.org/doi/full/10.1021/cg500243s.

 

31.Shabeer Ahmad Mian, Li-Ming Yang, Eric Ganz, Leton Chandra Saha, Muhammad Ajmal, A Fundamental Understanding of Catechol and Water Adsorption on a Hydrophilic Silica Surface: Exploring the Underwater Adhesion Mechanism of Mussels on an Atomic Scale, Langmuir. 2014, 30, 6906−6914. http://pubs.acs.org/doi/abs/10.1021/la500800f

Press release: http://www.acs.org/content/acs/en/pressroom/presspacs/2014/acs-presspac-june-4-2014/understanding-mussels-stickiness-could-lead-to-better-surgical-and-underwater-glues.html

Highlight in media: http://www.economist.com/blogs/babbage/2014/06/molecular-adhesion

 

32.Li-Ming Yang*, Eric Ganz, Stian Svelle, and Mats Tilset*, Computational Exploration of Newly Synthesized Zirconium Metal-Organic Frameworks UiO-66, 67, 68 and Analogues, J. Mater. Chem. C, 2014, 2, 7111-7125. http://pubs.rsc.org/en/Content/ArticleLanding/2014/TC/C4TC00902A#!divAbstract

 

33. Li-Ming Yang*, Eric Ganz, Song Wang, Xiao-Jun Li and Thomas Frauenheim, Narrow bandgap covalent–organic frameworks with strong optical response in the visible and infrared, J. Mater. Chem. C, 2015, 3, 2244 – 2254. http://pubs.rsc.org/en/content/articlelanding/2015/TC/C4TC02559H#!divAbstract

 

34.Li-Ming Yang*, Vladimir Bacic, Ivan A. Popov, Alexander I. Boldyrev, Thomas Heine, Thomas Frauenheim, and Eric Ganz, Two-dimensional Cu₂Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding,

J. Am. Chem. Soc. 2015, 137, 2757-2762. http://pubs.acs.org/doi/abs/10.1021%2Fja513209c

Selected as: Spotlights on Recent JACS Publications http://pubs.acs.org/doi/abs/10.1021/jacs.5b01896

Highlighted in Nanoscience News [University of Cambridge]

http://www.nanomanufacturing.eng.cam.ac.uk/++contextportlets++plone.rightcolumn/news-items/full_feed

Highlighted in ChemFeeds, http://www.chemfeeds.com/comments.php?doi=10.1021/ja513209c

[Research-bulletin] Minnesota Supercomputing Institute Research Spotlights, January - June 2015

https://www.msi.umn.edu/content/novel-two-dimensional-copper-silicon-material

Research highlight at University of Bremen

http://www.uni-bremen.de/mapex/forschung/detail-highlights/news/detail/News/two-dimensional-cu2si-monolayer-with-planar-hexacoordinate-copper-and-silicon-bonding.html?cHash=814d52125e639efc412538c00ba03488

Research highlight我们预测的Cu2Si单层材料在不到2年时间内就被实验制备出来，充分证明我们理论预测的正确性Recently, Cu2Si monolayer has been fabricated experimentally, which confirmed the correctness of our theoretical predictions Experimental realization of two-dimensional Dirac nodal line fermions in monolayer Cu2Si, Nat. Commun. 2017, 8, 1007. https://www.nature.com/articles/s41467-017-01108-z

 

35.Woo Ram Lee, Hyuna Jo, Li-Ming Yang, Hanyeong Lee, Dae Won Ryu, Kwang Soo Lim, Jeong Hwa Song, Da Young Min, Sang Soo Han, Jeong Gil Seo, Yong Ki Park, Dohyun Moone and Chang Seop Hong, Exceptional CO2 working capacity in a heterodiamine-grafted metal–organic framework, Chem. Sci., 2015, 6, 3697–3705. Featured as Cover and Edge Article.(封面文章和前沿文章) http://pubs.rsc.org/en/content/articlepdf/2015/sc/c5sc01191d     (与实验组合作合成表征MOF以及CO2吸附、清洁能源)

Featured in Cover, http://pubs.rsc.org/en/content/articlepdf/2015/sc/c5sc90033f?page=search

Highlighted in ChemFeeds, http://www.chemfeeds.com/comments.php?doi=10.1039/C5SC01191D

 

36.Li-Ming Yang*, Matthew Dornfeld, Pik-Mai Hui, Thomas Frauenheim, and Eric Ganz*, Ten new predicted covalent organic frameworks with strong optical response in the visible and near infrared, J. Chem. Phys., 2015, 142, 244706. http://scitation.aip.org/content/aip/journal/jcp/142/24/10.1063/1.4923081

 

37.Li-Ming Yang*, Ivan A. Popov, Alexander I. Boldyrev, Thomas Heine, Thomas Frauenheim, and Eric Ganz, Post-anti-van’t Hoff-Le Bel motif in atomically thin germanium-copper alloy film, Phys. Chem. Chem. Phys., (Communication) 2015, 17, 17545-17551. http://pubs.rsc.org/en/content/articlepdf/2014/CP/C5CP02827B?page=search

 

38.Li-Ming Yang*, Eric Ganz, Zhongfang Chen*, Zhi-Xiang Wang, Paul von Ragué Schleyer, Four Decades of the Chemistry of Planar Hypercoordinate Compounds, Angew. Chem. Int. Ed., 2015, 54, 9468–9501,an invited review (feature cover). http://onlinelibrary.wiley.com/doi/10.1002/anie.201410407/epdf

Featured in Cover http://onlinelibrary.wiley.com/doi/10.1002/anie.v54.33/issuetoc

Highlighted in Computational Chemistry http://www.compchemhighlights.org/2015/08/four-decades-of-chemistry-of-planar.html

Highlighted in Computational Organic Chemistry http://comporgchem.com/blog/?p=3573

 

39.Li-Ming Yang*, Thomas Frauenheim, and Eric Ganz, The New Dimension of Silver, Phys. Chem. Chem. Phys., (Communication) 2015, 17, 19695-19699. http://pubs.rsc.org/en/content/articlepdf/2014/CP/C5CP03465E?page=search

 

40.Li-Ming Yang*, Matthew Dornfeld, Thomas Frauenheim, and Eric Ganz, Glitter in a 2D monolayer, Phys. Chem. Chem. Phys., (Communication) 2015, 17, 26036-26042. http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp04222d#!divAbstract

 

41.Li-Ming Yang*, Ivan A. Popov, Thomas Frauenheim, Alexander I. Boldyrev,* Thomas Heine,* Vladimir Ba?i?, and Eric Ganz*, Revealing Unusual Chemical Bonding in Planar Hyper-Coordinate Ni2Ge and Quasi-Planar Ni2Si Two-Dimensional Crystals, Phys. Chem. Chem. Phys., (Communication) 2015, 17, 26043-26048. http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp04893a#!divAbstract

 

42.Li-Ming Yang*, Ariel B. Ganz, Matthew Dornfeld, and Eric Ganz*, Liquid metals in flatland: Free standing 2D liquid in platinum, silver, gold, and copper monolayers, Condens. Matter 2016, 1, 1; doi:10.3390/condmat1010001. http://www.mdpi.com/2410-3896/1/1/1

 

43.L. Claudia Gómez-Aguirre, Breogán Pato-Doldán, Alessandro Stroppa, Li-Ming Yang, Thomas Frauenheim, Jorge Mira, Susana Yáñez-Vilar, Ramón Artiaga, Socorro Castro-García, Manuel Sánchez-Andújar and María Antonia Señarís-Rodríguez, Coexistence of Three Ferroic Orders in the Multiferroic Compound[(CH3)4N][Mn(N3)3] with Perovskite-Like Structure, Chem. Eur. J. 2016, 22, 7863 – 7870. http://onlinelibrary.wiley.com/doi/10.1002/chem.201503445/full

 

44.Li-Ming Yang* and Eric Ganz, Adding a New Dimension to the Chemistry of Phosphorus and Arsenic, Phys. Chem. Chem. Phys. 2016, 18, 17586--17591, http://pubs.rsc.org/en/content/articlepdf/2014/CP/C6CP01860B?page=search

 

45.Li-Ming Yang*, Thomas Frauenheim, and Eric Ganz, Properties of the Freestanding Two-dimensional Copper Monolayer, Journal of Nanomaterials 2016, Volume 2016 (2016), Article ID 8429510, 6 pages. https://www.hindawi.com/journals/jnm/2016/8429510/

 

46.Pankaj Kumar, Vinit Sharma, Fernando Reboredo, Li-Ming Yang, and Pushpa Raghani, Tunable magnetism in metal adsorbed fluorinated nanoporous graphene, Sci. Rep. 2016. 6. 31841. http://www.nature.com/articles/srep31841

 

47.Li-Ming Yang*, Guo-Yong Fang, Jing Ma, Raghani Pushpa, and Eric Ganz, Halogenated MOF-5 variants show new configuration, tunable band gaps and enhanced optical response in the visible and near infrared, Phys. Chem. Chem. Phys., 2016,18, 32319-32330 http://pubs.rsc.org/en/content/articlelanding/2016/CP/C6CP06981A#!divAbstract

 

48.Eric Ganz,* Ariel B. Ganz, Li-Ming Yang* and Matthew Dornfeld, The initial stages of melting of graphene between 4000 K and 6000 K, Phys. Chem. Chem. Phys. 2017,19, 3756-3762. http://pubs.rsc.org/en/content/articlelanding/2017/cp/c6cp06940a#!divAbstract

我们工作的重要性被作为特别报告Significance Statement 

https://advanceseng.com/initial-stages-melting-graphene-4000-k-6000-k/

 

49.Kewei Wang, Li-Ming Yang, Xi Wang, Liping Guo, Guang Cheng, Chun Zhang, Shangbin Jin,* Bien Tan,* and Andrew Cooper, Angew. Chem. Int. Ed. 2017, 56, 14149 –14153, Covalent Triazine Frameworks via a Low-Temperature Polycondensation Approach, http://onlinelibrary.wiley.com/doi/10.1002/anie.201708548/abstract;jsessionid=204DFD5DB5338E417FDFE634672E9BB5.f03t02

 

50.Li-Ming Yang* and Eric Ganz*, Condens. Matter 2017, 2, 35, Interior Melting of the C3B16 and C2B14- Clusters Between 1000 K and 2000 K, http://www.mdpi.com/2410-3896/2/4/35

51.Eric Ganz*, Ariel Ganz, Li-Ming Yang*, Matthew Dornfeld, Carbon nanotube-carbyne composite: A nanoreactor in a quasi-1D liquid state, Comput. Mater. Sci. 149 (2018) 409–415,https://www.sciencedirect.com/science/article/pii/S0927025618301733

52.Lu Xu,Li‑Ming Yang*, Eric Ganz, Mn–graphene single‑atom catalyst evaluated for CO oxidation by computational screening, Theor. Chem. Acc. (2018) 137, 98, https://link.springer.com/article/10.1007%2Fs00214-018-2270-8

53. Jinhang Liu, Li-Ming Yang*, and Eric Ganz, Efficient and Selective Electroreduction of CO2 by Single-Atom Catalyst Two-Dimensional TM−Pc Monolayers, ACS Sustainable Chem. Eng. 2018, 6, 15494−15502,  https://pubs.acs.org/doi/10.1021/acssuschemeng.8b03945

54. Jin-Hang Liu, Li-Ming Yang* and Eric Ganz, Electrochemical reduction of CO2 by single atom catalyst TM–TCNQ monolayers, J. Mater. Chem. A 2019, DOI: 10.1039/c8ta08677j, https://pubs.rsc.org/en/content/articlelanding/2019/TA/C8TA08677J#!divAbstract

55. Bingyi Song, Yuan Zhou, Hui-Min Yang, Ji-Hai Liao, Li-Ming Yang* , Xiao-Bao Yang, and Eric Ganz, Two-Dimensional Anti-Van't Hoff/Le Bel Array AlB6 with High Stability, Unique Motif, Triple Dirac Cones, and Superconductivity, J. Am. Chem. Soc. 2019, DOI: 10.1021/jacs.8b13075,  

https://pubs.acs.org.ccindex.cn/doi/10.1021/jacs.8b13075

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