基本信息科学研究 （Research）论文著作 (Publications)教学研究 (Teaching)
基本信息 （Personal Information）
刘杨：女; 1980生; 辽宁兴城；满族； 副研究员; 博士生导师.

(Yang Liu: Female; Birth in 1980; Xingcheng，Liaoning；Manchu; Associate Professor; Doctoral Supervisor

工作经历 (work experience)

标题哈尔滨工业大学 (Harbin Institute of Technology)

职位,职务,职称副研究员 (Associate Professor)

工作地点,工作单位化工与化学学院 （School of Chemistry and Chemical Engineering）

起讫时间2012.5-now



教育经历 （Education）

标题本科 （B. S.）

起讫时间1999-2003

所学专业化学教育 （chemistry education）

学习机构辽宁师范大学 (Liaoning Normal University)

学历本科 (Bachelor Degree)



标题硕博连读 (Ph.D.)

起讫时间2003/9-2008/6

所学专业物理化学 (phisical chemistry)

学习机构吉林大学 理论化学研究所 (Jilin University)

学历博士 (Doctor Degree)



标题博士后研究经历 (Postdoc)

起讫时间2008/8-2010/7

所学专业理论和计算化学 (theoretical and computational chemistry)

学习机构美国德州大学奥斯汀分校(University of Texas at Austin)



标题博士后研究经历 (Postdoc)

起讫时间2010/8-2011/12

所学专业理论计算和光谱模拟 (theoretical and computational chemistry & spectral simulation)

学习机构美国肯塔基大学（University of Kentucky）



荣誉称号

名称哈尔滨工业大学人才引进“百人计划”入选者

获奖时间2012.4



主要任职
研究领域 （Reaearch Interests）
undefined(1)姜-泰勒效应的理论发展及其在星际大气分子、铁电材料、高温超导材料等方面的应用；

Theoretical development of Jahn-Teller effect with applications in molecules，ferroelectric，and superconducting materials .

(2)多功能材料的理论设计和光电催化机理。

Theoretical design for the multi-functional materials and computational study for the optical/electrical catalytic reaction mechanism.

(3)激发态化学，光化学反应机理的理论研究；

Theoretical study of excited state chemistry and photochemical reaction mechanism.

(4)稀土元素团簇和化合物光谱结构测定和性质分析；

Structural identification and spectra analysis of lanthanide-series clusters and complexes.


(1)姜-泰勒效应的理论发展及其在星际大气分子、铁电材料、高温超导材料等方面的应用；

Theoretical development of Jahn-Teller effect with applications in molecules，ferroelectric，and superconducting materials .

(2)多功能材料的理论设计和光电催化机理。

Theoretical design for the multi-functional materials and computational study for the optical/electrical catalytic reaction mechanism.

(3)激发态化学，光化学反应机理的理论研究；

Theoretical study of excited state chemistry and photochemical reaction mechanism.

(4)稀土元素团簇和化合物光谱结构测定和性质分析；

Structural identification and spectra analysis of lanthanide-series clusters and complexes.


团队成员 (Group members)
王雅 (doctoral candidate)： 2014-2016硕士，荣获优秀硕士毕业生银奖称号；2016级博士研究生（推荐攻博）在读

王彦翔 (master candidate)：2015-2017硕士研究生（已毕业，工作于：中车株洲电力机车研究所有限公司）

郑晓楠(master candidate)：2016-2018硕士，荣获优秀硕士毕业生金奖称号；2018级博士研究生（推荐攻博）在读

张佳佳：2017级博士研究生在读

魏从印：2019级博士研究生

申志宏：2017级硕士研究生在读
本科生：朱留丙，王天祥，贾镜玉，李毅豪，司马雨辰

科研项目 (Research Projects)

项目名称姜-泰勒效应的发展及其在与大气和星际相关瞬变物种结构和稳定性中的应用

项目来源国家自然科学基金-青年项目 (National Natural Science Foundation of China )

开始时间2013.01

结束时间2015.12

项目经费22.0万元

担任角色负责

项目类别纵向项目

项目状态完成



项目名称稀土金属团簇和配合物体系的微观电子结构及其特殊成键性质的理论研究

项目来源黑龙江省自然科学基金-面上项目 (Natural Science Foundation of Heilongjiang province in China)

开始时间2016.07

结束时间2019.07

项目经费6.0万元

担任角色负责

项目类别纵向项目

项目状态进行中



学术交流 （Academic Communication)

奖项名称2012年8月，受邀参加日本筑波大学举行的国际会议“XXIst International Symposium on the Jahn-Teller Effect”并作大会报告

简单介绍Oral presentation at the "XXIst International Symposium on the Jahn-Teller Effect" in Tsukuba, Japan, 2012.


奖项名称2017年6月 第十三届全国量子化学会议 @大连

简单介绍口头报告

代表性论文(Representative Publications)

论文标题Novel Effect Induced by Pseudo-Jahn Teller Interactions: Broken Cylindrical Symmetry in Linear Molecules;

作者Willian Hermoso, Yang Liu*, and Isaac B. Bersuker*

期刊名称Journal of Chemical Theory and Computation（IF=5.498）

期卷10： 4377



论文标题Geometry, Electronic Structure, and Pseudo Jahn-Teller Effect in Tetrasilacyclobutadiene Analogues

作者Yang Liu*, Ya Wang, Isaac B. Bersuker

期刊名称Scientific Reports （IF=5.578）

期卷6:23315

简单介绍代表性论文 (Jahn-Teller效应）


论文标题Combined Jahn-Teller and Pseudo-Jahn-Teller Effect in the CO3 Molecule: A Seven-State Six-Mode Problem

作者Yang Liu, Isaac B. Bersuker, Wenli Zou, James E. Boggs*

期刊名称Journal of Chemical Theory and Computation （IF=5.498）

期卷5：2679-2686

简单介绍代表性论文 (Jahn-Teller效应）


论文标题Photochemical studies on aromatic γ,δ-epoxy ketones: efficient synthesis of benzocyclobutanones and indanones

作者Yutian Shao, Chao Yang, WeijunGui, Yang Liu, WujiongXia*

期刊名称Chemical Communications （IF=6.567）

期卷48： 3560-3562.

简单介绍代表性论文（光化学反应机理）


论文标题Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C6H6) (M=Y, La, and Lu)

作者Yang Liu, Sudesh Kumari, Mourad Roudjane, Shenggang Li, Dong-Sheng Yang*

期刊名称Journal of Chemical Physics （IF=3.164）

期卷136: 134310

简单介绍代表性论文 （稀土元素团簇和化合物结构测定和性质分析）


论文标题One-step synthesis of three-dimensional nitrogen and sulfur co-doped graphene networks

作者Zhou Yu, Yu Bai*, Yanxiang Wang, Yuxuan Liu, Yanli Zhao, Yang Liu*, Kening Sun*

期刊名称Chemical Engineering Journal （IF=5.310)）

期卷311,302–309

简单介绍代表性论文（太阳能电池电极材料理论设计和机理研究）


累计发表论文（按年份排列）
(36)Ya Wang, Yang Liu*, Isaac B. Bersuker*; Sudden polarization and zwitterions formation as a pseudo Jahn-Teller effect: A new insight in photochemistry of alkenes;Physical Chemistry Chemical Physics,2019, 21, 10677 - 10692.

https://pubs.rsc.org/en/content/articlehtml/2019/CP/C9CP01023H

(35) Denghu Chang, Rong Zhao, Congyin Wei, Yuan Yao, Yang Liu, Lei Shi*, Sulfonamide-Directed Chemo- and Site-Selective Oxidative Halogenation/Amination Using Halogenating Reagents Generated in Situ from Cyclic Diacyl Peroxides, Journal of Organic Chemistry, 2018, 83, 3305-3315.

https://pubs.acs.org/doi/10.1021/acs.joc.8b00243

(34)Ya Wang, Yang Liu*, Xiaonan Zheng; Pseudo Jahn-Teller origin tracking for symmetry breaking in halogenabenzene: How can a bird fly? Int J Quantum Chem. 2018, 118, e25704.

https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25704

(33)Dan Zhu, Yuan Yao,Rong Zhao, Yang Liu, and LeiShi*; Metal-Free Geminal Difunctionalization of Diazocarbonyl Compounds: A One-Pot Multicomponent Strategy for the Construction of a,b-Diamino Carbonyl

Derivatives；Chemistry- A European Journal 2018, 24, 4805.

https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.**

(32) Xiaonan Zheng, Yang Liu*, Ya Wang; Electrical Tree Inhibition by SiO2/XLPE nanocomposites: Insights from First-Principles Calculations; Journal of Molecular Modeling, 2018, 24, 200.

https://link.springer.com/article/10.1007%2Fs00894-018-3742-4

(31) Shuwei Song, Hong Zhao*, Xiaonan Zheng, Hui Zhang, Yang Liu*, YingWang and Baozhong Han*; A density functional theory study of the role of functionalized graphene particles as effective additives in power cable insulation; R. Soc. open sci. 2018, 5, 170772.

http://rsos.royalsocietypublishing.org/content/5/2/170772
(30)Rong Zhao, Yuan Yao, Dan Zhu, Denghu Chang, Yang Liu, and Lei Shi; Visible-Light-Enhanced Ring Opening of Cycloalkanols Enabled by Br？nsted Base-Tethered Acyloxy Radical Induced Hydrogen Atom Transfer-Electron Transfer; Org. Lett. 2018, 20, 1228？1231 (IF=6.579)

https://pubs.acs.org/doi/abs/10.1021/acs.orglett.8b00161?journalCode=orlef7&quickLinkVolume=20&quickLinkPage=1228&selectedTab=citation&volume=20

(29)Yiliang Zhang, Yuan Yao, Li He, Yang Liu, Lei Shi; Rhodium(II)/Chiral Phosphoric Acid-Cocatalyzed Enantioselective O–H Bond Insertion of a-Diazo Esters; Adv. Synth, Catal., 2017, 359, 2754-2761. (IF=5.646)

http://onlinelibrary.wiley.com/doi/10.1002/adsc.**/full

(28) Yang Liu*, Yanxiang Wang, Xiaonan Zheng, Ya Wang; Synergistic effect of nitrogen and sulfur co-doped graphene as efficient metal-free counter electrode for dye-sensitized solar cells: A first principle study; Computational Materials Science 2017,136, 44–51. （IF=2.292）

http://www.sciencedirect.com/science/article/pii/S**2215?via%3Dihub

(27)Shaoyan Gan, Junjie Yin, Yuan Yao, Yang Liu, Denghu Chang, Dan Zhu and Lei Shi ；Metal- and additive-free oxygen-atom transfer reaction: an efficient and chemoselective oxidation of sulfides to sulfoxides with cyclic diacyl peroxides Org. Biomol. Chem., 2017, 15, 2647. (IF=3.564)

http://pubs.rsc.org/en/Content/ArticleLanding/2017/OB/C7OB00021A#!divAbstract

(26) Dilrukshi Hewage, Wenjin Cao, Jong Hyun Kim, Ya Wang, Yang Liu*, and Dong-Sheng Yang*, Spectroscopic Characterization of Nonconcerted [4+2] Cycloaddition of 1,3-Butadiene with Lanthanacyclopropene To Form Lanthanum？Benzene in the Gas Phase; J. Phys. Chem. A 2017, 121, 1233？1239 (IF=2.847)

http://pubs.acs.org/doi/10.1021/acs.jpca.6b12239

(25) Zhou Yu, Yu Bai*, Yanxiang Wang, Yuxuan Liu, Yanli Zhao, Yang Liu*, Kening Sun*; One-step synthesis of three-dimensional nitrogen and sulfur co-doped graphene networks as low cost metal-free counter electrodes for dye-sensitized solar cells; Chemical Engineering Journal 2017, 311,302–309 (IF=5.310)

http://www.sciencedirect.com/science/article/pii/S**16552?via%3Dihub

(24) Yang Liu*, Ya Wang, Isaac B. Bersuker; Geometry, Electronic Structure, and Pseudo Jahn-Teller Effect in Tetrasilacyclobutadiene Analogues; Scientific Reports，2016, 6:23315. （IF= 5.228）

http://www.nature.com/articles/srep23315

(23) Willian Hermoso, Yang Liu*, and Isaac B. Bersuker*, Novel Effect Induced by Pseudo-Jahn？Teller Interactions: Broken Cylindrical Symmetry in Linear Molecules; Journal of Chemical Theory and Computation, 2014,10, 4377. (IF= 5.498)

http://pubs.acs.org/doi/10.1021/ct500626j

(22) Yang Liu *; Singlet–triplet separation induced by the Pseudo Jahn–Teller effect examples: The CX2 and NX2+ (X = H, Cl) molecules; Computational and Theoretical Chemistry, 2014,1044, 94. (IF=1.549)

http://www.sciencedirect.com/science/article/pii/S**X**?via%3Dihub

(21)Yang Liu*, Wenli Zou, Isaac B. Bersuker; Revisiting symmetry breaking in BNB: The key role of electronic Correlation; Chemical Physics Letters, 2014, 603,18. (IF=2.145)

http://www.sciencedirect.com/science/article/pii/S**3054?via%3Dihub

(20) Zhi-Bo Zhao, Yang Liu, Yuan Yao*; Computational determination of binding structures and free energies of glucose 6-phosphate ehydrogenase with novel steroid inhibitors, Journal of Molecular Graphics and Modelling, 2014,51, 168-172. (IF=1.754)

http://www.sciencedirect.com/science/article/pii/S**00825?via%3Dihub

(19) Qiang Liu, Jiang Meng, Yang Liu, Chao Yang, and Wujiong Xia*； Synthesis of Benzobicycloheptanones via the Trap of Photogenerated Ketene Methide Intermediate with Olefins, Journal of Organic Chemistry, 2014, 79, 8143？8155. (IF=4.849)

http://pubs.acs.org/doi/10.1021/jo**

(18)Yang Liu*, Isaac B. Bersuker, James E. Boggs; Pseudo Jahn-Teller origin of puckering in C4H42+, Si4H42+, and C4F42+ dications; Chemical Physics, 2013, 417, 26-29. (IF=1.767)

http://www.sciencedirect.com/science/article/pii/S**1304?via%3Dihub

(17) Sudesh Kumari, Mourad Roudjane, Dilrukshi Hewage, Yang Liu*, Dong-sheng Yang*; High-resolution electron spectroscopy of lanthanide (Ce, Pr, and Nd) complexes of cyclooctatetraene: The role of 4f electrons; Journal of Chemical Physics, 2013, 138, 164307. (IF=3.164)

http://aip.scitation.org/doi/10.1063/1.**

(16)Yang Liu, Isaac B. Bersuker*, Pablo Garcia-Fernandez, James E. Boggs;Pseudo Jahn-Teller origin of nonplanarity and rectangular-ring structure of tetrafluorocyclobutadiene; J. Phys. Chem. A., 2012, 116, 756. (IF=2.847)

http://pubs.acs.org/doi/10.1021/jp**

(15) Yutian Shao, Chao Yang, WeijunGui, Yang Liu, WujiongXia*; Photochemical studies on aromatic γ,δ-epoxy ketones: efficient synthesis of benzocyclobutanones and indanones; Chemical Communications, 2012, 48, 3560-3562. (IF=6.319)

http://pubs.rsc.org/en/Content/ArticleLanding/2012/CC/c2cc17960a#!divAbstract

(14)Yang Liu, Sudesh Kumari, Mourad Roudjane, Shenggang Li, Dong-Sheng Yang*; Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C6H6) (M=Y, La, and Lu); Journal of Chemical Physics, 2012, 136, 134310. (IF=3.164)

http://aip.scitation.org/doi/10.1063/1.**

(13) Lu Wu; Yang Liu; Changhua Zhang; Shenggang Li; David A. Dixon; Dong-Sheng Yang*, Mass-analyzed threshold ionization of an excited state of lanthanum dioxide, Journal of Chemical Physics, 2012, 137, 034307. (IF=3.164)

http://aip.scitation.org/doi/10.1063/1.**

(12)Yang Liu, Lu Wu, Chang-Hua Zhang, Serge Krasnokutski, and Dong-Sheng Yang*; Electronic states and spin-orbit splitting of lanthanum dimer, Journal of Chemical Physics. 2011, 135, 034309. (IF=3.164)

http://aip.scitation.org/doi/10.1063/1.**

(11) Pablo Garcia-Fernandez, Yang Liu, Isaac B. Bersuker*, and James E. Boggs; Pseudo Jahn–Teller origin of cis–trans and other conformational changes. The role of double bonds, Physical Chemistry Chemical Physics. 2011, 13, 3502. (IF=4.123)

http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp00900h#!divAbstract

(10)Yang Liu, Isaac B. Bersuker*, Wenli Zou, and James E. Boggs; Pseudo Jahn–Teller versus Renner–Teller effects in the instability of linear molecules, Chemical Physics. 2010, 376, 30-35. (IF=1.767)

http://www.sciencedirect.com/science/article/pii/S**3551?via%3Dihub

(9) Wenli Zou, Yang Liu, James E. Boggs*; Relativistic ab initio study on PtF and HePtF, Dalton Transactions, 2010, 39, 2023–2026. (IF=4.029)

http://pubs.rsc.org/en/Content/ArticleLanding/2010/DT/b922850k#!divAbstract

(8)Wenli Zou, Yang Liu, Wenjian Liu, Ting Wang, and James E. Boggs*; He@Mo6Cl8F6: A Stable Complex of Helium, Journal of Physical Chemistry A. 2010, 114, 646–651. (IF=2.847)

http://pubs.acs.org/doi/abs/10.1021/jp908254r

(7)Wenli Zou, Dong Xu, Peter Zajac, Andrew L. Cooksy, Isaac B. Bersuker, Yang Liu and James E. Boggs; Symmetry breaking in linear ZnCl2+: A theoretical study, Journal of Molecular Structure. 2010, 978, 263-268. (IF=1.753)

http://www.sciencedirect.com/science/article/pii/S**3200?via%3Dihub

(6) Yang Liu, Isaac B. Bersuker, Wenli Zou, James E. Boggs*; Combined Jahn-Teller and Pseudo-Jahn-Teller Effect in the CO3 Molecule: A Seven-State Six-Mode Problem, Journal of Chemical Theory and Computation. 2009, 5, 2679-2686. (IF= 5.498)

http://pubs.acs.org/doi/abs/10.1021/ct**

(5) Yang Liu, Wenli Zou, Isaac B. Bersuker, James E. Boggs*; Symmetry breaking in the ground state of BNB: A high level multireference study，Journal of Chemical Physics. 2009, 130, 184305. (IF=3.164)

http://aip.scitation.org/doi/full/10.1063/1.**

(4) Wenli Zou, Yang Liu, James E. Boggs*; Theoretical study of RgMF (Rg = He, Ne; M = Cu, Ag, Au): Bonded structures of helium, Chemical Physics Letters. 2009, 482, 207–210. (IF=1.815)

http://www.sciencedirect.com/science/article/pii/S**2536?via%3Dihub

(3)Yang Liu, Xu-Ri Huang*, Chia-Chung Sun; A CASPT2//CASSCF study of the quartet excited state a4A’’of the HCNN radical, Theoretical Chemistry Accounts. 2007, 118, 915–922. (IF=1.890)

https://link.springer.com/article/10.1007%2Fs00214-007-0372-9

(2) Yang Liu, Guang-Tao Yu, Xu-Ri Huang*, and Chia-Chung Sun; Structure and stability of isomers of the promising interstellar molecule PC3O, Theoretical Chemistry Accounts. 2006, 115, 410–426. (IF=1.890)

https://link.springer.com/article/10.1007%2Fs00214-006-0122-4

(1) Yang Liu, Jian-Kang Yu, Xu-Ri Huang*, and Chia-Chung Sun; Theoretical study of photodissociation dynamics on the lowest-lying Rydberg state of ketene, Journal of Chemical Physics. 2006, 125, 044311. (IF=3.164)

http://aip.scitation.org/doi/10.1063/1.**


讲授课程 (Teaching)
本科生课程：分子和晶体的对称性 (Group Theory)

本科生文化素质选修课：神奇的计算化学（Amazing computational chemistry）

研究生课程：物理化学与新材料系列专题 (series topics for physical chemistry and new materials)

招生信息(open positions)
欢迎各大专院校、科研院所优秀的学子来我课题组攻读硕士和博士学位。每年各1-2名额。