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

清华大学 [34]

厦门大学 [25]

华南理工大学 [25]

北京大学 [24]

大连化学物理研究所 [16]

兰州理工大学 [15]

内容类型

期刊论文 [205]

会议论文 [5]

学位论文 [1]

发表日期

学科主题

半导体物理 [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214条，第1-10条

帮助

已选(0)清除条数/页：排序方式：
	Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations 期刊论文 Computational Materials Science, 2022, 卷号: 214 作者: Guo, Xin; Zhou, Jitian; Zhang, Xingxing; Yang, Ping; Ren, Junqiang 收藏 \| 浏览/下载：29/0 \| 提交时间：2022/09/22 Alloying Atoms Austenite Calculations Chemical bonds Density functional theory Electrons Density diagram Differential charge First principle calculations First principles Heat-resistant steel Interface energy Interface property Orbital electrons Orbitals Segregation
	Comparison and theoretical analysis of the photocatalytic performance of Ni2+-Fe3+-CO32−-LDHs and Ni2+-Al3+-CO32−-LDHs 期刊论文 Journal of Molecular Structure, 2022, 卷号: 1262 作者: Song, Xiaoli; Pang, Yaming; Yuan, Yuanyuan; Fu, Yuxiu; Gao, Liguo 收藏 \| 浏览/下载：20/0 \| 提交时间：2022/04/21 Calculations Citrus fruits Energy gap Nickel Photocatalytic activity Precipitation (chemical) Wastewater treatment D orbitals DFT Dyes wastewaters Fe 3+ Homogeneous Precipitation Hydrotalcites Low band gap Ni2+-al3+-CO32−-LDH Ni2+-fe3+-CO32−-LDH Single electron
	Many-core acceleration of the first-principles all-electron quantum perturbation calculations 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8 作者: Shang, Honghui; Duan, Xiaohui; Li, Fang; Zhang, Libo; Xu, Zhiqian 收藏 \| 浏览/下载：52/0 \| 提交时间：2021/12/01 Density-functional perturbation theory Many-core architecture Linear scaling MPI Numeric atomic orbitals
	Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 258, 页码: 11 作者: Shang, Honghui; Liang, WanZhen; Zhang, Yunquan; Yang, Jinlong 收藏 \| 浏览/下载：153/0 \| 提交时间：2021/12/01 Density-functional perturbation theory Linear scaling MPI Numeric atomic orbitals Density-function theory
	Optoelectronic properties of diathiafulvalene-functionalized diketopyrrolopyrrole–fullerene molecular dyad 期刊论文 Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2020, 卷号: 242 作者: X.-J., Lu; C.-R., Zhang; J.-J., Gong; W., Wang; Z.-J., Liu 收藏 \| 浏览/下载：2/0 \| 提交时间：2020/11/14 Charge transfer Electronic structure Excited states Fullerenes Interface states Light absorption Molecular orbitals Organic solar cells Diketopyrrolopyrroles Effective electrons Energy differences Excitation properties Interface disorders Optoelectronic properties Quantum chemistry calculations Quasi-degeneration
	Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets 期刊论文 European Physical Journal D, 2020, 卷号: 74, 期号: 12 作者: Liang, Zefen; He, Tianxiang; Xue, Hongtao; Tang, Fuling; Fan, Ding 收藏 \| 浏览/下载：11/0 \| 提交时间：2022/02/18 Charge distribution Graphitic Carbon Nitride Molecular orbitals Orbital calculations Porous materials
	The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9 作者: Shang, Honghui; Xu, Lei; Wu, Baodong; Qin, Xinming; Zhang, Yunquan 收藏 \| 浏览/下载：9/0 \| 提交时间：2020/12/10 Density-functional theory Hartree-Fock Hybrid functionals Numeric atomic orbitals Linear scaling MPI
	Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells 期刊论文 Journal of Physical Chemistry A, 2020, 卷号: 124, 期号: 18, 页码: 3626-3635 作者: Xu, Peng; Zhang, Cai-Rong; Wu, You-Zhi; Yuan, Li-Hua; Chen, Yu-Hong 收藏 \| 浏览/下载：4/0 \| 提交时间：2020/11/14 Charge transfer Electric network analysis Electronic structure Energy efficiency Molecular orbitals Molecular structure Open circuit voltage Oxide minerals Red Shift Solar power generation Structural properties Titanium dioxide Charge-transfer excitations Fluorescence lifetimes Highest occupied molecular orbital Optoelectronic properties Photovoltaic parameters Photovoltaic performance Power conversion efficiencies Structures and properties
	Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: A comparative study of BTPT-4F and BTPTT-4F 期刊论文 New Journal of Chemistry, 2020, 卷号: 44, 期号: 14, 页码: 5224-5234 作者: Bai, Rui-Rong; Zhang, Cai-Rong; Wu, You-Zhi; Zhang, Mei-Ling; Chen, Yu-Hong 收藏 \| 浏览/下载：15/0 \| 提交时间：2020/11/14 Cell engineering Charge transfer Dipole moment Dissociation Electrons Heterojunctions Molecular orbitals Nanostructured materials Red Shift Charge recombinations Highest occupied molecular orbital Low-lying excited state Lowest unoccupied molecular orbital Organic bulk-heterojunction solar cells Organic photovoltaics Power conversion efficiencies Quantum chemistry calculations
	Synergistic Features of Superoxide Molecule Anchoring and Charge Transfer on Two-Dimensional Ti3C2Tx MXene for Efficient Peroxymonosulfate Activation 期刊论文 ACS APPLIED MATERIALS & INTERFACES, 2020, 卷号: 12, 期号: 8, 页码: 9209-9218 作者: Ding, Mingmei; Chen, Wei; Xu, Hang; Lu, Chunhui; Lin, Tao 收藏 \| 浏览/下载：17/0 \| 提交时间：2021/09/15 Fenton-like reactions Ti3C2Tx monolayer dimensional reduction frontier orbitals active sites

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