中国科学院机构知识库网格系统: 检索

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	AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY 期刊论文 OAI收割 SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745 作者: Gao, Bin; Hu, Guanghu; Kuang, Yang; Liu, Xin \| 收藏 \| 浏览/下载：24/0 \| 提交时间：2023/02/07 Key words density functional theory all-electron calculations total energy minimization orthogonalization-free scalability
	Understanding of role of Li in high-performance Pb-free Li-doped (Ba0.85Ca0.15)(Ti-0.9 Zr-0.1)O-3 piezoceramics from theory and experiments 期刊论文 OAI收割 MATERIALS CHEMISTRY AND PHYSICS, 2019, 卷号: 231, 页码: 173 作者: Chen, Xiaoming; Zeng, Jiangtao; Kim, Dokyun; Zheng, Liaoying; Lou, Qiwei \| 收藏 \| 浏览/下载：52/0 \| 提交时间：2019/12/26 Lead-free ceramics Activation energy Phase transitions Impurities First-principles calculations
	Structural insight into precursor tRNA processing by yeast ribonuclease P 期刊论文 OAI收割 SCIENCE, 2018, 卷号: 362, 期号: 6415, 页码: 657-+ 作者: Lan, Pengfei; Chen, Juan; Shi, Shaohua; Wu, Jian; Lei, Ming \| 收藏 \| 浏览/下载：42/0 \| 提交时间：2019/04/28 Pre-transfer-rna Density-functional Thermochemistry Particle Electron Cryomicroscopy Free-energy Calculations Metal-binding Site Molecular-dynamics Crystal-structure Active-site Biological Applications 2-metal-ion Mechanism
	Cellulose Chain Binding Free Energy Drives the Processive Move of Cellulases on the Cellulose Surface 期刊论文 OAI收割 BIOTECHNOLOGY AND BIOENGINEERING, 2016, 卷号: 113, 期号: 9, 页码: 1873-1880 作者: Wang, Yefei; Zhang, Shujun; Song, Xiangfei 收藏 \| 浏览/下载：27/0 \| 提交时间：2016/11/14 Cel7B Trichoderma reesei processivity free energy calculations
	Crystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds 期刊论文 OAI收割 JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2016, 卷号: 49, 期号: 17, 页码: 1-5 作者: Zhang, Jie; Manh Cuong Nguyen; Balasubramanian, Balamurugan; Das, Bhaskar; Sellmyer, David J. 收藏 \| 浏览/下载：14/0 \| 提交时间：2017/09/13 Rare-earth Free Magnetic Materials Magnetocrystalline Anisotropy Energy Genetic Algorithm: First-principles Calculations X-ray Diffraction
	How significant the charge density of olefins to their epoxidation reactions over M4+-substituted zeolitic catalysts: A DFT investigation 期刊论文 OAI收割 computational and theoretical chemistry, 2013, 卷号: 1017, 页码: 109-116 作者: Wu, Xiaomin; Yang, Gang; Zhou, Lijun; Han, Xiuwen 收藏 \| 浏览/下载：23/0 \| 提交时间：2015/11/09 Active site Activation free energy Charge density Descriptor Density functional calculations
	OH produced from o-nitrophenol photolysis: A combined experimental and theoretical investigation 期刊论文 OAI收割 journal of chemical physics, 2009, 卷号: 130, 期号: 23, 页码: 234311-1-234311-8 作者: Cheng, Shi-Bo; Zhou, Can-Hua; Yin, Hong-Ming; Sun, Ju-Long; Han, Ke-Li 收藏 \| 浏览/下载：22/0 \| 提交时间：2010/11/30 ab initio calculations fluorescence free radical reactions organic compounds photodissociation potential energy surfaces rotational states spectrochemical analysis vibrational states
	Structure and stability of beta-mo2c bulk and surfaces: a density functional theory study 期刊论文 iSwitch采集 Surface science, 2009, 卷号: 603, 期号: 6, 页码: 852-859 作者: Shi, Xue-Rong; Wang, Sheng-Guang; Wang, Hui; Deng, Chun-Mei; Qin, Zhangfeng 收藏 \| 浏览/下载：28/0 \| 提交时间：2019/05/10 Density functional calculations Beta molybdenum carbides Surface free energy
	Atomic and molecular adsorption on RhMn alloy surface: A first principles study 期刊论文 OAI收割 journal of chemical physics, 2008, 卷号: 129, 期号: 24, 页码: 244711-1-244711-8 作者: Ma, Xiufang; Deng, Huiqiu; Yang, Ming-Mei; Li, Wei-Xue 收藏 \| 浏览/下载：128/0 \| 提交时间：2010/11/30 ab initio calculations adsorbed layers adsorption binding energy carbon carbon compounds density functional theory electronic structure free radicals hydrogen manganese alloys nitrogen nitrogen compounds organic compounds oxygen oxygen compounds rhodium alloys segregation surface segregation