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PYSCF: the Python-based simulations of chemistry framework 期刊论文
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, JAN-, 卷号: 8, 期号: 1
Authors:  Sun, Qiming;  Berkelbach, Timothy C.;  Blunt, Nick S.;  Booth, George H.;  Guo, Sheng;  Li, Zhendong;  Liu, Junzi;  McClain, James D.;  Sayfutyarova, Elvira R.;  Sharma, Sandeep;  Wouters, Sebastian;  Chan, Garnet Kin-Lic
Favorite  |  View/Download:6/0  |  Submit date:2018/04/10
Gas-Phase Reactions of Carbon Dioxide with Copper Hydride Anions Cu2H2-: Temperature-Dependent Transformation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 34, 页码: 19379-19384
Authors:  Liu, Yun-Zhu;  Jiang, Li-Xue;  Li, Xiao-Na;  Wang, Li-Na;  Chen, Jiao-Jiao;  He, Sheng-Gui
Favorite  |  View/Download:3/0  |  Submit date:2019/04/08
Effect of donor length on electronic structures and charge transport polarity for DTDPP-based D-A copolymers: a computational study based on a super-exchange model 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 25, 页码: 11985-11993
Authors:  He, Feifei;  Cheng, Changli;  Geng, Hua;  Yi, Yuanping;  Shuai, Zhigang
Favorite  |  View/Download:5/0  |  Submit date:2019/04/08
Electrostatic interactions in soft particle systems: mesoscale simulations of ionic liquids 期刊论文
SOFT MATTER, 2018, 卷号: 14, 期号: 21, 页码: 4252-4267
Authors:  Wang, Yong-Lei;  Zhu, You-Liang;  Lu, Zhong-Yuan;  Laaksonen, Aatto
Favorite  |  View/Download:7/0  |  Submit date:2019/04/09
Comparative computational study on C-C/C-N/C-Br bond formations in Rh(III)-catalyzed C-H functionalizations: Stepwise versus concerted mechanisms 期刊论文
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2018, 卷号: 864, 页码: 105-109
Authors:  Hu, Lianrui;  Chen, Hui
Favorite  |  View/Download:2/0  |  Submit date:2019/04/09
C-h Functionalization  Rhodium  Dft Calculation  Reaction Mechanism  Stepwise Pathway  Concerted Pathway  
Halide anion-fullerene pi noncovalent interactions: n-doping and a halide anion migration mechanism in p-i-n perovskite solar cells 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2017, 卷号: 5, 期号: 39, 页码: 20720-20728
Authors:  Sun, X.;  Ji, L. Y.;  Chen, W. W.;  Guo, X.;  Wang, H. H.;  Lei, M.;  Wang, Q.;  Li, Y. F.
Favorite  |  View/Download:12/0  |  Submit date:2018/07/02
Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 147, 期号: 13
Authors:  Gali, Sai Manoj;  D'Avino, Gabriele;  Aurel, Philippe;  Han, Guangchao;  Yi, Yuanping;  Papadopoulos, Theodoros A.;  Coropceanu, Veaceslav;  Bredas, Jean-Luc;  Hadziioannou, Georges;  Zannoni, Claudio;  Muccioli, Luca
Favorite  |  View/Download:7/0  |  Submit date:2018/07/02
The molecular structures and spectroscopic properties of the ground state and the first excited state of pVP 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 卷号: 1117, 页码: 266-275
Authors:  Wu, Lidan;  Yan, Linyin;  Xia, Andong;  Lin, ShengHien
Favorite  |  View/Download:9/0  |  Submit date:2018/07/02
P-vinylphenol  Td-dft  Ground State  First Excited State  
Healable green hydrogen bonded networks for circuit repair, wearable sensor and flexible electronic devices 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2017, 卷号: 5, 期号: 25, 页码: 13138-13144
Authors:  Hou, Jue;  Liu, Minsu;  Zhang, Huacheng;  Song, Yanlin;  Jiang, Xuchuan;  Yu, Aibing;  Jiang, Lei;  Su, Bin
Favorite  |  View/Download:12/0  |  Submit date:2018/04/11
Hydrogenation of Carbon Dioxide to Methanol Catalyzed by Iron, Cobalt, and Manganese Cyclopentadienone Complexes: Mechanistic Insights and Computational Design 期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2017, 卷号: 23, 期号: 37, 页码: 8850-8856
Authors:  Ge, Hongyu;  Chen, Xiangyang;  Yang, Xinzheng
Favorite  |  View/Download:1/0  |  Submit date:2019/04/09
Base Metal Catalysts  Computational Chemistry  Cyclopentadienone Complexes  Density Functional Calculations  Hydrogenation