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Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge 期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 4, 页码: 303-321
作者:  Peng, Cheng;  Wang, Jinan;  Yu, Yuqi;  Wang, Guimin;  Chen, Zhaoqiang
收藏  |  浏览/下载：3/0  |  提交时间：2020/07/01
Recent developments in the ABINIT software package 期刊论文
COMPUTER PHYSICS COMMUNICATIONS, 2016, 卷号: 205, 页码: 106-131
作者:  Gonze, X.;  Jollet, F.;  Araujo, F. Abreu;  Adams, D.;  Amadon, B.
收藏  |  浏览/下载：25/0  |  提交时间：2018/07/30
Influence of inelastic collisions with hydrogen atoms on the formation of AlI and SiI lines in stellar spectra 期刊论文
ASTRONOMY LETTERS-A JOURNAL OF ASTRONOMY AND SPACE ASTROPHYSICS, 2016, 卷号: 42, 期号: 6, 页码: 366-378
作者:  Mashonkina, L. I.;  Belyaev, A. K.;  Shi, J. -R.
收藏  |  浏览/下载：50/0  |  提交时间：2016/10/31
Vanadium K-shell X-ray emission induced by xenon ions at near the Bohr velocity 期刊论文
ACTA PHYSICA SINICA, 2016, 卷号: 65, 页码: 027901
作者:  Zhou Xian-Ming;  Zhao Yong-Tao;  Cheng Rui;  Lei Yu;  Wang Yu-Yu
收藏  |  浏览/下载：12/0  |  提交时间：2017/03/24
First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal 期刊论文
Chinese Physics. B, 2016, 卷号: 25
作者:  Huang Changbao;  Wu Haixin;  Ni Youbao;  Wang Zhenyou;  Qi Ming
收藏  |  浏览/下载：2/0  |  提交时间：2020/10/26
The electronic structures, Born effective charge tensors,and phonon properties of cubic, tetragonal,orthorhombic, and rhombohedral K_(0.5)Na_(0.5)NbO_3: A first-principles comparative study 期刊论文
Chinese Physics B, 2014, 期号: 12, 页码: 394-401
作者:  Zhou SL(周树兰);  Zhao X(赵显);  Jiang XP(江向平);  Han XD(韩晓东)
收藏  |  浏览/下载：8/0  |  提交时间：2019/12/17
Origin of the multiferroicity in BiMn2O5 from first-principles calculations 期刊论文
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2011, 卷号: 323, 期号: 12, 页码: 1599-1605
作者:  Zhang, J.;  Xu, B.;  Li, X. F.;  Yao, K. L.;  Liu, Z. L.
收藏  |  浏览/下载：13/0  |  提交时间：2021/02/02
Origin of the multiferroicity in BiMn(2)O(5) from first-principles calculations 期刊论文
Journal of Magnetism and Magnetic Materials, 2011, 卷号: 323, 期号: 12, 页码: 1599-1605
J. Zhang; B. Xu; X. F. Li; K. L. Yao; Z. L. Liu
收藏  |  浏览/下载：11/0  |  提交时间：2012/04/13
Charge, orbital and spin ordering in multiferroic BiMn(2)O(5): density functional theory calculations 期刊论文
Physical Chemistry Chemical Physics, 2011, 卷号: 13, 期号: 20, 页码: 9418-9424
N. Li; K. L. Yao; G. Y. Gao; Z. Y. Sun; L. Li
收藏  |  浏览/下载：22/0  |  提交时间：2012/04/13

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