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| An intrinsic criterion of defining ionic or covalent character of AB-type crystals based on the turning boundary radii calculated by an ab initio method 期刊论文
Molecular Physics, 2018, 卷号: Vol.116 No.7-8, 页码: 969-977
作者: Dong-Xia Zhao; Chun-Yu Yan; Zun-Wei Zhu; Le Zhang; Yi-Ming Jiang
  收藏 | 浏览/下载：22/0 | 提交时间：2019/02/27
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| An intrinsic criterion of defining ionic or covalent character of AB-type crystals based on the turning boundary radii calculated by an ab initio method 期刊论文
Molecular Physics, 2018, 卷号: Vol.116 No.7-8, 页码: 969-977
作者: Dong-Xia Zhao; Chun-Yu Yan; Zun-Wei Zhu; Le Zhang; Yi-Ming Jiang
收藏 | 浏览/下载：4/0 | 提交时间：2019/02/27
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| Development of the ABEEMσπ Polarization Force Field for Base Pairs with Amino Acid Residue Complexes 期刊论文
Journal of Chemical Theory and Computation, 2017, 卷号: Vol.13 No.5, 页码: 2098-2111
作者: Cui Liu; Yue Li; Bing-Yu Han; Li-Dong Gong; Li-Nan Lu
收藏 | 浏览/下载：5/0 | 提交时间：2019/02/27 |
| Study on properties of liquid ammonia via molecular dynamics simulation based on ABEEMσπ polarisable force field 期刊论文
Molecular Simulation, 2017, 卷号: Vol.43 No.13-16, 页码: 1099-1106
作者: Lan-Lan He; Shi-Yuan Zhang; Ting-Ting Sun; Chong-Li Zhao; Chao Zhang
收藏 | 浏览/下载：7/0 | 提交时间：2019/02/27
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| A salt-bridge switch in the molecular recognition between RS receptor and RGD ligand from the ABEEM σπ molecular dynamics simulations 期刊论文
Molecular Simulation, 2017, 卷号: Vol.43 No.13-16, 页码: 1045-1055
作者: Chao Zhang; Dong-Xia Zhao; Qian Wang; Ling Yu; Guo-Hui Li
收藏 | 浏览/下载：5/0 | 提交时间：2019/02/27
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| Fast calculation of molecular total energy with ABEEMσπ/MM method – For some series of organic molecules and peptides 期刊论文
Chemical Physics, 2016, 卷号: Vol.472, 页码: 24-35
作者: Yang, Zhong-Zhi; Lin, Xiao-Ting; Zhao, Dong-Xia
收藏 | 浏览/下载：4/0 | 提交时间：2019/02/27
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| How does ammonia bind to the oxygen-evolving complex in the S2 state of photosynthetic water oxidation? Theoretical support and implications for the W1 substitution mechanism. 期刊论文
Phys Chem Chem Phys, 2016, 卷号: Vol.18 No.46, 页码: 31551-31565
作者: Yu Guo; Lan-Lan He; Dong-Xia Zhao*; Li-Dong Gong; Cui Liu and Zhong-Zhi Yang*
收藏 | 浏览/下载：4/0 | 提交时间：2019/02/27 |
| Rationalization of regioselectivity of electrophilic substitution reaction for cyclic compounds in terms of D values 期刊论文
中国化学快报(英文版), 2015, 卷号: 第26卷, 页码: 553-556
作者: Yang Liu; Zhong-Zhi Yang; Dong-Xia Zhao
收藏 | 浏览/下载：7/0 | 提交时间：2019/03/04
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| Theoretical Exploration of the Potential and Force Acting on One Electron within a Molecule. 期刊论文
Journal of Physical Chemistry A, 2014, 卷号: Vol.118 No.39, 页码: 9045-9057
作者: Dong-Xia Zhao; Zhong-Zhi Yang
收藏 | 浏览/下载：1/0 | 提交时间：2019/02/27 |
| How the molecular face and the interaction vary as H atom approach H molecule 期刊论文
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2014, 卷号: Vol.133 No.11
作者: Dong-Xia Zhao; Zhong-Zhi Yang
收藏 | 浏览/下载：1/0 | 提交时间：2019/02/27
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