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北京大学 [48]

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期刊论文 [43]

会议论文 [2]

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浏览/检索结果: 共48条，第1-10条

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限定条件	专题：北京大学第一署名单位第一作者单位通讯作者单位

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	Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2017 Suo, Bingbing; Shen, Kaiyuan; Li, Zhendong; Liu, Wenjian 收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY MULTIREFERENCE PERTURBATION-THEORY GAUSSIAN-BASIS SETS GENERALIZED-GRADIENT-APPROXIMATION CORRELATED MOLECULAR CALCULATIONS CONFIGURATION-INTERACTION METHOD POTENTIAL-ENERGY SURFACES MODEL-SPACE COEFFICIENTS COUPLED-CLUSTER METHOD ANO BASIS-SETS
	Boosting Supercapacitor Performance of TiO2 Nanobelts by Efficient Nitrogen Doping 期刊论文 CHEMELECTROCHEM, 2017 Zhi, Jian; Zhao, Wei; Lin, Tianquan; Huang, Fuqiang 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 carrier density nanostructures nitrogen doping supercapacitors TiO2 ELECTROCHEMICAL ENERGY-STORAGE VISIBLE-LIGHT PHOTOCATALYSIS CORE-SHELL NANOWIRES DOPED TIO2 ASYMMETRIC SUPERCAPACITORS TITANIUM-DIOXIDE NANOTUBE ARRAYS MICRO-SUPERCAPACITORS CAPACITANCE WATER
	Interface formation energy, bonding, energy band alignment in alpha-NaYF4 related core shell models: For future multi-layer core shell luminescence materials 期刊论文 JOURNAL OF RARE EARTHS, 2017 Huang Bolong; Dong Hao; Wong Ka-Leung; Sun Lingdong; Yan Chunhua 收藏 \| 浏览/下载：11/0 \| 提交时间：2017/12/03 interface band-offset core-shell energy-transfer rare earths UP-CONVERSION NANOPARTICLES NANOCRYSTAL CORE/SHELL STRUCTURE UPCONVERTING OPTICAL-PROPERTIES DENSITY-FUNCTIONAL THEORY NATIVE POINT-DEFECTS ULTRASOFT PSEUDOPOTENTIALS PERSISTENT LUMINESCENCE BIOMEDICAL APPLICATIONS ELECTRONIC-STRUCTURES EMERGING APPLICATIONS
	Localization of open-shell molecular orbitals via least change from fragments to molecule 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2017 Li, Hongyang; Liu, Wenjian; Suo, Bingbing 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 HARTREE-FOCK ORBITALS ELECTRONIC-STRUCTURE CALCULATIONS CONSISTENT-FIELD METHOD BASIS-SETS AB-INITIO QUANTUM-MECHANICS WANNIER FUNCTIONS ELONGATION METHOD EFFICIENT METHOD PROGRAM PACKAGE
	Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017 Cao, Zhanli; Li, Zhendong; Wang, Fan; Liu, Wenjian 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 MOLECULAR QUANTUM-MECHANICS ANO BASIS-SETS CONFIGURATION-INTERACTION WAVE-FUNCTIONS FOCK-SPACE PROGRAM PACKAGE SHELL SYSTEMS DENSITY STATES CHEMISTRY
	局域屏蔽库伦修正方法及其对EuX(X=O,S,Se,Te)的应用期刊论文中国稀土学报, 2017 王越超; 蒋鸿收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 密度泛函理论屏蔽库伦作用强关联体系局域屏蔽库仑修正 density functional theory screened Coulomb interaction strongly correlated materials local screened Coulomb correction approach
	"Naked" Magnetically Recyclable Mesoporous Au-gamma-Fe2O3 Nanocrystal Clusters: A Highly Integrated Catalyst System 期刊论文 ADVANCED FUNCTIONAL MATERIALS, 2017 Shang, Lu; Liang, Yunhui; Li, Mengzhu; Waterhouse, Geoffrey I. N.; Tang, Pei; Ma, Ding; Wu, Li-Zhu; Tung, Chen-Ho; Zhang, Tierui 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 Au-gamma-Fe2O3 magnetic materials mesoporous materials naked nanoparticles nanocatalysis CO OXIDATION RECOVERABLE CATALYSTS COLLOIDAL SPHERES NANOPARTICLES SILICA TEMPERATURE EFFICIENT REDUCTION PHASE GOLD
	Tailoring the surface chemical bond states of the NbN films by doping Ag: Achieving hard hydrophobic surface 期刊论文 APPLIED SURFACE SCIENCE, 2017 Ren, Ping; Zhang, Kan; Du, Suxuan; Meng, Qingnan; He, Xin; Wang, Shuo; Wen, Mao; Zheng, Weitao 收藏 \| 浏览/下载：118/0 \| 提交时间：2017/12/03 Nb-Ag-N films Surface chemical bond states Ag2O Hydrophobicity Hardness SUPERHYDROPHOBIC METALLIC SURFACES THIN-FILMS MAGNESIUM ALLOY COATINGS WATER ROUGHNESS CRN CERAMICS DYNAMICS ENERGY
	First-principles calculations of X-ray absorption spectra for warm dense methane 期刊论文 PHYSICS OF PLASMAS, 2017 Li, Zi; Wang, Cong; Li, Dafang; Kang, Wei; Zhang, Ping 收藏 \| 浏览/下载：25/0 \| 提交时间：2017/12/03 MOLECULAR-DYNAMICS FUNCTIONAL THEORY DIAMOND FORMATION NEXAFS SPECTRA GIANT PLANETS URANUS HYDROCARBONS NEPTUNE DISSOCIATION TEMPERATURES
	Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY COUPLED-CLUSTER METHOD MULTIREFERENCE PERTURBATION-THEORY MOLECULAR-EXCITATION ENERGIES LINEAR-RESPONSE THEORY WAVE-FUNCTION PEPTIDE RADICALS PROGRAM PACKAGE ORBITAL THEORY SPIN-DENSITY

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