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北京大学 [34]

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期刊论文 [33]

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浏览/检索结果: 共34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
	Hydroxide-bridged five-coordinate Dy-III single-molecule magnet exhibiting the record thermal relaxation barrier of magnetization among lanthanide-only dimers 期刊论文 CHEMICAL SCIENCE, 2017 Xiong, Jin; Ding, Hai-Yan; Meng, Yin-Shan; Gao, Chen; Zhang, Xue-Jing; Meng, Zhao-Sha; Zhang, Yi-Quan; Shi, Wei; Wang, Bing-Wu; Gao, Song 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 DINUCLEAR DYSPROSIUM(III) COMPLEX COORDINATION NUMBERS SMM BEHAVIOR ION MAGNETS SPIN-STATE ANISOTROPY FIELD BLOCKING PATHWAYS EXCHANGE
	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
	Distributed adaptive consensus protocols for linearly coupled Lur'e systems over a directed topology 期刊论文 IET CONTROL THEORY AND APPLICATIONS, 2017 Feng, Yuting; Lv, Yuezu; Duan, Zhisheng 收藏 \| 浏览/下载：10/0 \| 提交时间：2017/12/03 SLIDING-MODE CONTROL MULTIAGENT SYSTEMS DYNAMICAL NETWORKS COMPLEX NETWORKS PINNING CONTROL CLUSTER SYNCHRONIZATION ROBUST SYNCHRONIZATION TRACKING SEEKING LEADER
	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
	Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2016 Liu, Lihong; Liu, Jian; Martinez, Todd J. 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 POTENTIAL-ENERGY SURFACES EXCITED-STATE DYNAMICS MULTICONFIGURATIONAL PERTURBATION-THEORY RETINAL CHROMOPHORE MODEL DENSITY-FUNCTIONAL THEORY MOLECULAR-ORBITAL METHODS MOTION COUPLED-CLUSTER CONICAL INTERSECTIONS PENTADIENIMINIUM CATION QUANTUM-CHEMISTRY
	iCI: Iterative CI toward full CI 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Liu, Wenjian; Hoffmann, Mark R. 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 COUPLED-CLUSTER THEORY MULTIREFERENCE PERTURBATION-THEORY CONFIGURATION-INTERACTION METHOD MANY-BODY PERTURBATION GENERALIZED MOLLER-PLESSET EXACT WAVE-FUNCTION ELECTRON-PAIR APPROXIMATION SIZE-EXTENSIVE MODIFICATION MODEL-SPACE COEFFICIENTS VALENCE-BOND METHOD
	A novel probabilistic clustering model for heterogeneous networks 期刊论文 MACHINE LEARNING, 2016 Deng, Zhi-Hong; Xu, Xiaoran 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/04 Clustering Heterogeneous networks Probabilistic graphical model Algorithm ALGORITHM
	Influence of ore deposits on river sediment compositions in Dan River drainage, China 期刊论文 JOURNAL OF GEOCHEMICAL EXPLORATION, 2015 Meng, Qingpeng; Zhang, Jing; Zhang, Zhaoyu; Wu, Tairan 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 Dan River drainage Surface sediment Heavy metal Metal ore deposits Risk assessment MULTIVARIATE STATISTICAL TECHNIQUES MESOZOIC MOLYBDENUM DEPOSITS HEAVY-METAL CONTAMINATION DISSOLVED TRACE-ELEMENTS DABIE OROGENIC BELT SURFACE SEDIMENTS ECOLOGICAL RISK QINLING OROGEN WATER-QUALITY DANJIANGKOU RESERVOIR
	SDS: the 'static-dynamic-static' framework for strongly correlated electrons 期刊论文 theoretical chemistry accounts, 2014 Liu, Wenjian; Hoffmann, Mark R. 收藏 \| 浏览/下载：5/0 \| 提交时间：2015/11/10 Strongly correlated electrons Static-dynamic-static Minimal MRCI Multi-state multireference perturbation theory MULTIREFERENCE PERTURBATION-THEORY FULL CONFIGURATION-INTERACTION COUPLED-CLUSTER METHOD SIZE-EXTENSIVE MODIFICATION CONTRACTED CI METHOD MOLECULAR CALCULATIONS EFFECTIVE-HAMILTONIANS WAVE-FUNCTIONS BASIS SETS EXCITATIONS

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