DICP OpenIR

Browse/Search Results:  1-10 of 21 Help

Filters    
Selected(0)Clear Items/Page:    Sort:
Photoelectron Spectroscopy and Theoretical Study of CrnSi15-n- (n=1-3): Effects of Doping Cr Atoms on the Structural and Magnetic Properties 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 51, 页码: 9886-9893
Authors:  Yang, Bin;  Xu, Hongguang;  Xu, Xiling;  Zheng, Weijun
Favorite  |  View/Download:13/0  |  Submit date:2019/06/20
Reaction Mechanisms of Well-Defined Metal-N-4 Sites in Electrocatalytic CO2 Reduction 期刊论文
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2018, 卷号: 57, 期号: 50, 页码: 16339-16342
Authors:  Zhang, Zheng;  Xiao, Jianping;  Chen, Xue-Jiao;  Yu, Song;  Yu, Liang;  Si, Rui;  Wang, Yong;  Wang, Suheng;  Meng, Xianguang;  Wang, Ye;  Tian, Zhong-Qun;  Deng, Dehui
Favorite  |  View/Download:16/0  |  Submit date:2019/06/20
cobalt  density-functional calculations  electrochemistry  reaction mechanisms  reduction  
Why the lowest electronic excitations of rhodamines are overestimated by time-dependent density functional theory 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 卷号: 118, 期号: 23, 页码: 11
Authors:  Zhou, Panwang
Favorite  |  View/Download:22/0  |  Submit date:2019/06/20
ADC(2)  cyanine dyes  rhodamine dyes  TDDFT  XMCQDPT2  
Methanol to Olefins Reaction over Cavity-type Zeolite: Cavity Controls the Critical Intermediates and Product Selectivity 期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 12, 页码: 10950-10963
Authors:  Zhang, Wenna;  Chen, Jingrun;  Xu, Shutao;  Chu, Yueying;  Wei, Yingxu;  Zhi, Yuchun;  Huang, Jindou;  Zheng, Anmin;  Wu, Xinqiang;  Meng, Xiangju;  Xiao, Fengshou;  Deng, Feng;  Liu, Zhongmin
Favorite  |  View/Download:15/0  |  Submit date:2019/06/20
methanol to olefins  H-RUB-SO  critical intermediates  product selectivity  host guest interaction  cavity-control  
Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials 期刊论文
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2018, 卷号: 74, 页码: 705-711
Authors:  Huang, Jin-Dou;  Zhao, Jinfeng;  Yu, Kun;  Huang, Xiaohua;  Cheng, Shi-Bo;  Ma, Huipeng
Favorite  |  View/Download:14/0  |  Submit date:2019/06/20
indeno[1,2-b] fluorene-6,12-dione-based molecules  intrinsic hole mobility  intrinsic electron mobility  electronic spectra  density functional theory (DFT)  structure-function relationship  
Structural evolution and bonding properties of BSin-/0 (n=4-12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 149, 期号: 17, 页码: 11
Authors:  Lu, Sheng-Jie;  Xu, Xi-Ling;  Cao, Guo-Jin;  Xu, Hong-Guang;  Zhen, Wei-Jun
Favorite  |  View/Download:18/0  |  Submit date:2019/06/20
Photoelectron velocity map imaging spectroscopic and theoretical study of heteronuclear vanadium-nickel carbonyl anions VNi(CO)(n)(-) (n=2-6) 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2018, 卷号: 149, 期号: 14, 页码: 6
Authors:  Yuan, Qinqin;  Zhang, Jumei;  Zou, Jinghan;  Fan, Hongjun;  Jiang, Ling;  Xie, Hua
Favorite  |  View/Download:15/0  |  Submit date:2019/06/20
Structural and bonding properties of BS-/0 and BS3-/0 期刊论文
NEW JOURNAL OF CHEMISTRY, 2018, 卷号: 42, 期号: 19, 页码: 16021-16026
Authors:  Zhao, Li-Juan;  Xu, Xi-Ling;  Xu, Hong-Guang;  Feng, Gang;  Zheng, Wei-Jun
Favorite  |  View/Download:11/0  |  Submit date:2019/06/20
Structural and electronic optimization of graphene encapsulating binary metal for highly efficient water oxidation 期刊论文
NANO ENERGY, 2018, 卷号: 52, 页码: 494-500
Authors:  Tu, Yunchuan;  Ren, Pengju;  Deng, Dehui;  Bao, Xinhe
Favorite  |  View/Download:8/0  |  Submit date:2019/06/20
Water electrolysis  Graphene  Non-precious metal  Oxygen evolution reaction  
Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2018, 卷号: 137, 期号: 10, 页码: 8
Authors:  Sun, Keju;  Su, Hai-Yan;  Li, Wei-Xue
Favorite  |  View/Download:11/0  |  Submit date:2019/06/20
Methanol adsorption  TiO2 (110) surface  Ab initio thermodynamics  Kinetic Monte Carlo  Temperature-programmed desorption simulation