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浏览/检索结果: 共5条，第1-5条 帮助 限定条件 发表日期：2017     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 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   Thermal expansion, heat capacity and Grüneisen parameter of iridium phosphide Ir2P from quasi-harmonic Debye model 期刊论文 Solid State Communications, 2017, 卷号: 253, 页码: 19-23 作者:  Liu, Z. J.;  Song, T.;  Sun, X. W.;  Ma, Q.;  Wang, T. 收藏  |  浏览/下载：0/0  |  提交时间：2020/11/14 Calculations  Density functional theory  Expansion  Harmonic analysis  Iridium compounds  Phonons  Specific heat  Temperature  Thermal expansion  Time varying systems  A. Ir2P  Constant pressures  First-principles calculation  Generalized gradient approximations  Harmonic approximation  Quasi-harmonic Debye model  Thermal expansion coefficients  Whole pressure ranges   Ab initio-based band engineering and rational design of thermoelectric materials 期刊论文 Materials, Preparation, and Characterization in Thermoelectrics, 2017, 页码: 9-1-9-24 作者:  Yang, Jiong;  Shi, Xun;  Zhang, Wenqing;  Chen, Lidong;  Yang, Jihui 收藏  |  浏览/下载：16/0  |  提交时间：2018/12/29 Theoretical Investigation of Ta2O5, TaON, and Ta3N5: Electronic Band Structures and Absolute Band Edges 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2017 Cui, Zhi-Hao; Jiang, Hong 收藏  |  浏览/下载：6/0  |  提交时间：2017/12/03 VISIBLE-LIGHT IRRADIATION  DENSITY-FUNCTIONAL THEORY  BODY PERTURBATION-THEORY  TANTALUM OXYNITRIDE  (OXY)NITRIDE PHOTOCATALYSTS  DERIVATIVE DISCONTINUITIES  NEUTRON-DIFFRACTION  ENERGY CALCULATIONS  OPTICAL-PROPERTIES  CRYSTAL-STRUCTURE