DICP OpenIR

Browse/Search Results:  1-10 of 140 Help

Selected(0)Clear Items/Page:    Sort:
Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory 期刊论文
CHEMCATCHEM, 2019, 卷号: 11, 期号: 7, 页码: 1928-1934
Authors:  Zhang, Bing-Yan;  Su, Hai-Yan;  Liu, Jin-Xun;  Li, Wei-Xue
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
Heterogeneous Catalysis  Density Functional Calculations  Iron  Kinetics  Ammonia synthesis  
Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 147, 期号: 11
Authors:  Zhang, Yahong;  Duan, Yuping;  Song, Lulu;  Zheng, Daoyuan;  Zhang, Mingxing;  Zhao, Guangjiu
Favorite  |  View/Download:25/0  |  Submit date:2017/12/20
Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 147, 期号: 11
Authors:  Zhang, Yahong;  Duan, Yuping;  Song, Lulu;  Zheng, Daoyuan;  Zhang, Mingxing;  Zhao, Guangjiu
Favorite  |  View/Download:27/0  |  Submit date:2017/12/20
First-principles investigations on the electronic structures of U3Si2 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2016, 卷号: 469, 页码: 194-199
Authors:  Wang, Tong;  Qiu, Nianxiang;  Wen, Xiaodong;  Tian, Yonghui;  He, Jian;  Luo, Kan;  Zha, Xianhu;  Zhou, Yuhong;  Huang, Qing;  Lang, Jiajian;  Du, Shiyu
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 29, 期号: 1, 页码: 31-37
Authors:  Kong, Xiang-tao;  Lei, Xin;  Yuan, Qin-qin;  Zhang, Bing-bing;  Zhao, Zhi;  Yang, Dong;  Jiang, Shu-kang;  Dai, Dong-xu;  Jiang, Ling
Favorite  |  View/Download:3/0  |  Submit date:2019/06/20
Acetylene  Water  Solvation  Infrared Photodissociation Spectroscopy  Quantum Chemical Calculation  
Comparison Studies on Sub-Nanometer-Sized Ion Clusters in Aqueous Solutions: Vibrational Energy Transfers; MD Simulations; and Neutron Scattering 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 卷号: 119, 期号: 20, 页码: 9893
Authors:  Shen YN(沈宇能);  Wu TM(吴天敏);  Jiang B(蒋博);  Deng GH(邓罡华);  Li JB(李介博);  Chen HL(陈海龙);  Guo XM(郭逊敏);  Ge CQ(葛传琦);  Chen YJ(陈雅静);  Hong JY(洪洁雅);  Yang XM(杨学明);  Yuan KJ(袁开军);  Zhuang W(庄巍);  Zheng JR(郑俊荣)
Adobe PDF(936Kb)  |  Favorite  |  View/Download:103/38  |  Submit date:2015/11/16
Degradation Mechanism Analysis of Ba0.5Sr0.5Co0.8Fe0.2O3-d Membranes at Intermediate-Low Temperatures 期刊论文
AICHE JOURNAL, 2015, 卷号: 61, 期号: 11, 页码: 3879
Authors:  Liu Y(刘妍);  Zhu XF(朱雪峰);  Yang WS(杨维慎)
Adobe PDF(837Kb)  |  Favorite  |  View/Download:79/43  |  Submit date:2015/11/16
Roles of silicon-layer in Ti3SiC2 materials response to helium irradiation: New insights from first-principles calculation 期刊论文
ACTA MATERIALIA, 2015, 卷号: 97, 页码: 50-57
Authors:  Zhang, H. F.;  Yao, B. D.;  Shi, L. Q.;  O'Connor, D. J.;  Huang, J.;  Zhang, J. Y.;  Ding, W.;  Wang, Y. X.
Favorite  |  View/Download:77/0  |  Submit date:2015/11/17
Dft  Irradiation Effect  Uniaxial Tension  Fracture  Ceramics  
Electronic structures and mechanical properties of Al(111)/ZrB2(0001) heterojunctions from first-principles calculation 期刊论文
MOLECULAR PHYSICS, 2015, 卷号: 113, 期号: 13-14, 页码: 1794-1801
Authors:  Luo, Kan;  Deng, Qihuang;  Zha, Xianhu;  Huang, Qing;  Francisco, Joseph S.;  Yu, Xiaohui;  Qiao, Yingjie;  He, Jian;  Du, Shiyu
Favorite  |  View/Download:42/0  |  Submit date:2015/11/17
Stability  Interfaces  Density Functional Theory  Mechanical Properties  
Quantitative prediction of charge mobilities of pi-stacked systems by first-principles simulation 期刊论文
NATURE PROTOCOLS, 2015, 卷号: 10, 期号: 4, 页码: 632-642
Authors:  Deng, Wei-Qiao;  Sun, Lei;  Huang, Jin-Dou;  Chai, Shuo;  Wen, Shu-Hao;  Han, Ke-Li
Favorite  |  View/Download:44/0  |  Submit date:2015/11/17