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北京大学 [17]

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期刊论文 [17]

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限定条件	内容类型：期刊论文专题：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
	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
	The selectivity and activity of catalyst for CO hydrogenation to methanol and hydrocarbon: A comparative study on Cu, Co and Ni surfaces 期刊论文 SURFACE SCIENCE, 2016 Wang, Jingbo; Kawazoe, Yoshiyuki; Sun, Qiang; Chan, Siewhwa; Su, Haibin 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 Methanol Hydrocarbon Chain growth Activity Selectivity BEP relation FISCHER-TROPSCH SYNTHESIS DENSITY-FUNCTIONAL THEORY GENERALIZED GRADIENT APPROXIMATION ADSORBATE-ADSORBATE INTERACTIONS HIGHER ALCOHOL SYNTHESIS CHAIN GROWTH-MECHANISM TRANSITION-METALS STRUCTURE SENSITIVITY ACTIVATION-ENERGIES SUPPORTED METALS
	Effect of residual interface stress on thermo-elastic properties of unidirectional fiber-reinforced nanocomposites 期刊论文 INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 2016 Chen, Yongqiang; Zhang, Zhenguo; Huang, Ruchao; Huang, Zhuping 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 Interface energy theory Residual interface stress Fiber-reinforced nanocomposites Effective thermo-elastic properties Modified generalized self-consistent method DEPENDENT ELASTIC PROPERTIES EFFECTIVE SPECIFIC-HEATS EFFECTIVE MODULI COMPOSITE-MATERIALS HETEROGENEOUS MATERIALS NANO-COMPOSITES SURFACE-TENSION THIN-FILMS INCLUSION CONNECTIONS
	Photoexcitation of Light-Harvesting C-P-C-60 Triads: A FLMO-TD-DFT Study 期刊论文 journal of chemical theory and computation, 2014 Liu, Junzi; Zhang, Yong; Liu, Wenjian 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/11 DENSITY-FUNCTIONAL THEORY GENERALIZED-GRADIENT-APPROXIMATION PORPHYRIN-FULLERENE TRIAD ORGANIC SOLAR-CELLS EXCITED-STATES EXCITATION-ENERGIES PROGRAM PACKAGE LARGE MOLECULES TRIPLET-STATE BDF
	Synchronization of coupled Duffing-type oscillator dynamical networks 期刊论文 neurocomputing, 2014 Wang, Zhengxin; Cao, Jinde; Duan, Zhisheng; Liu, Xiaoyang 收藏 \| 浏览/下载：4/0 \| 提交时间：2015/11/10 Synchronization Coupled oscillators Duffing oscillators Graph theory COMPLEX NETWORKS GENERALIZED SYNCHRONIZATION ADAPTIVE SYNCHRONIZATION HARMONIC-OSCILLATORS MULTIAGENT SYSTEMS CHAOTIC SYSTEMS NEURAL-NETWORKS DELAYS CONSENSUS STABILITY
	Rate-Distortion Analysis of Dead-Zone Plus Uniform Threshold Scalar Quantization and Its Application-Part I: Fundamental Theory 期刊论文 ieee transactions on image processing, 2013 Sun, Jun; Duan, Yizhou; Li, Jiangtao; Liu, Jiaying; Guo, Zongming 收藏 \| 浏览/下载：5/0 \| 提交时间：2015/11/10 Dead-zone plus uniform threshold quantization generalized Gaussian distribution rate-distortion theory video coding OPTIMUM QUANTIZERS PERMUTATION CODES VIDEO CODER MODEL PERFORMANCE ALLOCATION
	Dielectric constant of NiO and LDA plus U 期刊论文 physical review b, 2013 Ye, Lin-Hui; Luo, Ning; Peng, Lian-Mao; Weinert, M.; Freeman, A. J. 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/13 DENSITY-FUNCTIONAL THEORY GENERALIZED-GRADIENT-APPROXIMATION EXCHANGE-CORRELATION POTENTIALS ELECTRONIC-STRUCTURE SYSTEMS FIELD POLARIZABILITIES INSULATORS ENERGIES SURFACES
	The Band Gap Problem: the State of the Art of First-Principles Electronic Band Structure Theory 期刊论文化学进展, 2012 Hong, Jiang 收藏 \| 浏览/下载：6/0 \| 提交时间：2015/11/13 electronic band structure the band gap problem density-functional theory generalized Kohn-Sham Green&apos many-body perturbation theory GW approximation DENSITY-FUNCTIONAL THEORY EXACT-EXCHANGE DERIVATIVE DISCONTINUITIES HYBRID FUNCTIONALS GREENS-FUNCTION SELF-ENERGY GW METHOD THERMOCHEMISTRY SEMICONDUCTORS APPROXIMATION s function
	A spin-adapted size-extensive state-specific multi-reference perturbation schemes. I. Formal developments 期刊论文 journal of chemical physics, 2012 Mao, Shuneng; Cheng, Lan; Liu, Wenjian; Mukherjee, Debashis 收藏 \| 浏览/下载：3/0 \| 提交时间：2015/11/10 COUPLED-CLUSTER THEORY MANY-BODY PERTURBATION INCOMPLETE MODEL SPACES SINGLE-REFERENCE FORMALISM APPROXIMATION-LIKE METHODS CONSISTENT CONFIGURATION-INTERACTION MOLECULAR ELECTRONIC-STRUCTURE GENERALIZED MOLLER-PLESSET FIELD REFERENCE FUNCTIONS FULL CCSDT MODEL

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