中国开放科研知识云: 检索

验证码:

换一张

忘记密码？记住我

取消登录

CORC

首页
科研机构
检索
知识图谱
申请加入
托管服务

在结果中检索

科研机构

兰州理工大学 [8]

北京大学 [7]

厦门大学 [6]

金属研究所 [6]

物理研究所 [5]

大连化学物理研究所 [5]

内容类型

期刊论文 [60]

会议论文 [1]

发表日期

学科主题

半导体物理 [2]

物理化学 [1]

知识图谱

CORC

已提交作品

待认领作品

已认领作品

未提交全文

浏览/检索结果: 共63条，第1-10条

帮助

已选(0)清除条数/页：排序方式：
	Interaction Nature and Computational Methods for Halogen Bonding: A Perspective 期刊论文 JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 卷号: 60, 期号: 6, 页码: 2683-2696 作者: Zhu, Zhengdan; Xu, Zhijian; Zhu, Weiliang 收藏 \| 浏览/下载：25/0 \| 提交时间：2020/12/24
	GRADIENT FLOW BASED KOHN-SHAM DENSITY FUNCTIONAL THEORY MODEL 期刊论文 MULTISCALE MODELING & SIMULATION, 2020, 卷号: 18, 期号: 4, 页码: 1621-1663 作者: Dai, Xiaoying; Wang, Qiao; Zhou, Aihui 收藏 \| 浏览/下载：2/0 \| 提交时间：2021/04/26 density functional theory dynamical system gradient flow orthogonality preserving eigenvalue problem energy minimization
	Stability and Reactions of CaCO3 Polymorphs in the Earth's Deep Mantle 期刊论文 JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 2018, 卷号: 123, 期号: 8, 页码: 6491-6500 作者: Zhang, Zhigang; Mao, Zhu; Liu, Xi; Zhang, Yigang; Brodholt, John 收藏 \| 浏览/下载：25/0 \| 提交时间：2018/12/11 CaCO3 polymorphs first principles mantle reactions temperature
	Revisiting the GW approach to d- and f-electron oxides 期刊论文 PHYSICAL REVIEW B, 2018, 卷号: 97, 期号: 24 作者: Jiang, Hong 收藏 \| 浏览/下载：12/0 \| 提交时间：2019/04/09
	Relative stability of FeS2 polymorphs with the random phase approximation approach 期刊论文 JOURNAL OF MATERIALS CHEMISTRY A, 2018, 卷号: 6, 期号: 15, 页码: 6606-6616 作者: Zhang, Min-Ye; Cui, Zhi-Hao; Jiang, Hong 收藏 \| 浏览/下载：9/0 \| 提交时间：2019/04/09
	Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation 期刊论文 AIP Advances, 2018, 卷号: 8, 期号: 4 作者: Lu, Xuefeng; Gao, Xu; Ren, Junqiang; Li, Cuixia; Guo, Xin 收藏 \| 浏览/下载：18/0 \| 提交时间：2020/11/14 Electronic structure Energy gap Germanium compounds Microelectronics Silicon nitride Charge difference First-principles simulations Formation energies Generalized gradient approximations Indirect band gap Micro-electronic devices Mulliken populations Perdew-burke-ernzerhof
	Investigation of electronic structures and optical properties of β -Si3N4 doped with IV A elements: A first-principles simulation 期刊论文 AIP Advances, 2018, 卷号: 8, 期号: 4 作者: Lu, Xuefeng; Gao, Xu; Ren, Junqiang; Li, Cuixia; Guo, Xin 收藏 \| 浏览/下载：9/0 \| 提交时间：2022/02/17 Electronic structure Energy gap Germanium compounds Microelectronics Semiconducting germanium Silicon nitride Charge difference First-principles simulations Formation energies Generalized gradient approximations Indirect band gap Micro-electronic devices Mulliken populations Perdew-burke-ernzerhof
	Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd2SnO4 期刊论文 RSC ADVANCES, 2018, 卷号: 8, 页码: 640-646 作者: Tang, Mei; Shang, JiaXiang; Zhang, Yue 收藏 \| 浏览/下载：3/0 \| 提交时间：2019/12/30 Cadmium compounds Conduction bands Density functional theory Electronic structure Energy gap Optical properties Oxygen Tin compounds Vacancies Vanadium compounds Electron transfer Electronic structure and optical properties Formation energies Generalized gradient approximations Optical calculations Pseudopotential method Short wavelengths Visible light region Oxygen vacancies
	New methods for prediction of elastic constants based on density functional theory combined with machine learning 期刊论文 COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 138, 页码: 135-148 作者: Wang, Juan; Yang, Xiaoyu; Zeng, Zhi; Zhang, Xiaoli; Zhao, Xushan 收藏 \| 浏览/下载：30/0 \| 提交时间：2018/08/16 Prediction Of Elastic Constants Materials Informatics Dft Calculation Neural Network General Regression Neural Network Support Vector Regression
	Sc-decorated porous graphene for high-capacity hydrogen storage: First-principles calculations 期刊论文 Materials, 2017, 卷号: 10, 期号: 8 作者: Chen, Yuhong; Wang, Jing; Yuan, Lihua; Zhang, Meiling; Zhang, Cairong 收藏 \| 浏览/下载：4/0 \| 提交时间：2020/11/14 Adsorption Atoms Calculations Density functional theory Graphene Molecules First principles First-principles calculation Generalized gradient approximations Geometrical structure Hydrogen storage capacities Orbital hybridization Porous graphene Storage performance

相关链接
欧盟学术资源开放存取平台
CALIS高校机构知识库
台湾学术机构典藏
香港机构知识库整合系统
中国科学院机构知识库网格系统

CORC
关于我们
服务条款
隐私条款

联系我们
0931-8270076
cspace@llas.ac.cn
China-OR

中文简体

©版权所有 ©2017 CSpace - Powered by CSpace