精细化工

量子化学计算、计算催化、表面催化反应机理、电催化反应机理、新型催化材料理性设计

NCO;CH3OCF2CF2OCH3;自由基;反应机理;速率常数;改进的正则变分过渡态理论;密度泛函理论;直接动力学;势能面

Density Functional Theory;Rate Constant;Direct Dynamics;Variational Transition-state Theory;Reaction Mechanism;Ab Initio;Rate Constants;Transition State;Gas-phase Reaction;Gas Sensor

1.W. Liu, L. Zhao, E. Zurek, J. Xia, Y.-H. Zheng, H.-Q. Lin, J.-Y. Liu and M.-S. Miao, npj Comput. Mater. 2019, 5: 71; 

2.Q.-M. Bing, W. Liu, W.-C. Yi, J.-Y. Liu, J. Power Sources, 413, 399-407 (2019) 

3.W.-C. Yi, W. Liu, J. Botana, J.-Y. Liu, M.-S. Miao, J. Mater. Chem. A 6(22), 10348-10354 (2018)  

4.W.-C. Yi, W. Liu, J. Botana, L. Zhao, Z. Liu, J.-Y. Liu, M.-S. Miao, J. Phys. Chem. Lett. 8, 2647-2653 (2017) 

5.L.-Y. Huai, C.-Z. He, H. Wang, H. Wen, W.-C. Yi, J.-Y. Liu, J. Catal. 322, 73–83(2015).

1. A Metallic Molybdenum Dioxide with High Stability for Surface Enhanced Raman Spectroscopy
Qiqi Zhang; Xinshi Li; Qiang Ma; Qing Zhang; Hua Bai; Wencai Yi; Jingyao Liu; Jing Han; Guangcheng Xi
Nature Communications, 2017

2. Subnanometric Hybrid Pd-M(OH)2, M = Ni, Co, Clusters in Zeolites As Highly Efficient Nanocatalysts for Hydrogen Generation
Qiming Sun; Ning Wang; Qiming Bing; Rui Si; Jingyao Liu; Risheng Bai; Peng Zhang; Mingjun Jia; Jihong Yu
Chem, 2017

3. Theoretical Study for the CH 3 OCF 2 CF 2 OCHO + Cl Reaction
Tong-yin Jin; Hong-bo Yu; Cheng-gang Ci; Jing-yao Liu
Theoretical Chemistry Accounts, 2012

4. Rational Design and Functionalization of A Zinc Metal-Organic Framework for Highly Selective Detection of 2,4,6-Trinitrophenol
Shanghua Xing; Qiming Bing; Hui Qi; Jingyao Liu; Tianyu Bai; Guanghua Li; Zhan Shi; Shouhua Feng; Ruren Xu
ACS applied materials & interfaces, 2017

5. Sensitive H2 Gas Sensors Based on SnO2 Nanowires
Sihang Lu; Yuzhu Zhang; Jingyao Liu; Hua-Yao Li; Zhixiang Hu; Xie Luo; Naibo Gao; Bao Zhang; Jianjun Jiang; Aihua Zhong; Jingting Luo; Huan Liu
SENSORS AND ACTUATORS B-CHEMICAL, 2021

6. MoS2 Nanosheets Sensitized with Quantum Dots for Room-Temperature Gas Sensors
Jingyao Liu; Zhixiang Hu; Yuzhu Zhang; Hua-Yao Li; Naibo Gao; Zhilai Tian; Licheng Zhou; Baohui Zhang; Jiang Tang; Jianbing Zhang; Fei Yi; Huan Liu
Nano-Micro Letters, 2020

7. Mechanism of OH-initiated Atmospheric Oxidation of E/Z-CF 3 CF = CFCF 3 : a Quantum Mechanical Study
Li-ling Ai; Jing-yao Liu
Journal of Molecular Modeling, 2014

8. Adsorption and Activation of Molecular Oxygen over Atomic Copper(i/ii) Site on Ceria
Liqun Kang; Bolun Wang; Qiming Bing; Michal Zalibera; Robert Büchel; Ruoyu Xu; Qiming Wang; Yiyun Liu; Diego Gianolio; Chiu C. Tang; Emma K. Gibson; Mohsen Danaie; Christopher Allen; Ke Wu; Sushila Marlow
Elements, 2020

9. 3,4-Polymerization of Isoprene by Using Nsn- and Npn-Ligated Rare Earth Metal Precursors: Switching of Stereo Selectivity and Mechanism
Bo Liu; Lei Li; Guangping Sun; Jingyao Liu; Meiyan Wang; Shihui Li; Dongmei Cui
MACROMOLECULES, 2014

10. Ethylene Polymerization with a Highly Active and Long-Lifetime Macrocycle Trinuclear 2,6-Bis(imino)pyridyliron
JY Liu; YS Li; ZS Li
Macromolecules, 2005

1. 一种物联网型智能人体测温仪
CHUZHOU UNIVERSITY
ZHAO GUOZHU; LIU JINGYAO; MA LISHENG; ZHAO HUANHUAN; ZHANG PINCHANG; ZHAO SHENGHUI; LIANG QIANQIAN; CHE ZHE; LIU XIAOLAN
公开日期: 2021-07-02 申请日期: 2021-03-15 公开号: CN113057601A

2. 一种超疏水非晶态金属硼化物纳米合金材料的制备方法
吉林大学
苏钽; 秉琦明; 刘靖尧; 王志秀; 董韬文
公开日期: 2018-11-30 申请日期: 2018-07-16 公开号: CN108912739A

3. 一种薄膜场效应晶体管型气体传感器及其制备方法
华中科技大学; 深圳华中科技大学研究院
刘欢; 张建兵; 胡志响; 张光祖; 唐江; 刘竞尧; 易飞
公开日期: 2018-08-24 申请日期: 2018-03-02 公开号: CN108447915B

4. 种智能健康枕头
UNIV CHUZHOU
LIU JINGYAO; ZHAO GUOZHU
公开日期: 2017-12-12 申请日期: 2016-11-14 公开号: CN206729880U

5. 种智能空调
UNIV CHUZHOU
LIU JINGYAO; ZHAO GUOZHU
公开日期: 2017-05-10 申请日期: 2016-11-10 公开号: CN206160384U

1. 环境化学中典型反应微观机理的理论研究
立项时间: 2004-2006 项目经费：200000

2. 汽车尾气中NOx污染物催化消除机理的第一性原理研究
立项时间: 2014-2017 项目经费：800000

3. 重要小分子体系的多参考态研究
立项时间: 2010-2012 项目经费：320000

4. 甲酸分解制氢非均相催化材料设计和机理的理论研究
立项时间: 2018-2021

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