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Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2018, 卷号: 137, 期号: 5, 页码: 1-11
Authors:  Fu, Lu-Lu;  Geng, Hua;  Wang, Guo;  Duan, Yu-Ai;  Geng, Yun;  Peng, Qian;  Zhu, Rui;  Xiao, Tian-tian;  Wang, Wen;  Liao, Yi
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Small Molecular Organic Solar Cells  Density Functional Theory (Dft)  Electron-withdrawing Terminal Group Modulation  Benzo[1  2:4  5-b ']-dithiophene  
Theoretical study on the photodegradation reaction of deca-BDE in THF in the presence of furan 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2015, 卷号: 135, 期号: 1
Authors:  Pan, Lu;  Zhang, Jiaxu;  Bian, Wensheng
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Pbdes  Photodegradation Mechanism  Pi-stacking Interaction  Lone Pair-pi Interaction  Charge Transfer State  
First-principles investigations on the anisotropic charge transport in 4,4 '-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1 '-biphenyl single crystal 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2014, 卷号: 133, 期号: 9
Authors:  Lin, Lili;  Li, Xin;  Tian, Guangjun;  Geng, Hua;  Shuai, Zhigang;  Luo, Yi
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Organic Electronics  Carrier Mobility  Charge Transfer  Master Equation  Crystal Anisotropy  
Fully relativistic theories and methods for NMR parameters 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2012, 卷号: 131, 期号: 1
Authors:  Xiao, Yunlong;  Sun, Qiming;  Liu, Wenjian
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Nmr Parameters  Four-component Relativistic Theories  Orbital Decomposition  Magnetic Balance  Gauge-including Atomic Orbitals  
D-3h Al3N: a novel promising ligand for coordination chemistry 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2011, 卷号: 130, 期号: 4-6, 页码: 1023-1030
Authors:  Li, Nan;  Luo, Qiong
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Al3n  Binuclear Metallocenes  Hetero-decked Sandwich Compound  Compound Of Zn(i)  
Computational characterization of organic photovoltaic devices 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2011, 卷号: 129, 期号: 3-5, 页码: 291-301
Authors:  Shang, Yuan;  Li, Qikai;  Meng, Lingyi;  Wang, Dong;  Shuai, Zhigang
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Organic Solar Cells  Photovoltaic Devices  Bulk Heterojunction  Continuum Device Model  Dynamic Monte Carlo Model  
Theoretical study of silicon-sulfur clusters (SiS2)(n) (n=1-6) 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2001, 卷号: 106, 期号: 3, 页码: 163-170
Authors:  Wang, SF;  Feng, JK;  Sun, CC;  Liu, P;  Gao, Z;  Kong, FA
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Silicon-sulfur Clusters  Geometry  Electronic Structure  Vibrational Spectra