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科研机构
北京大学 [24]
内容类型
期刊论文 [22]
其他 [2]
发表日期
2017 [4]
2016 [2]
2015 [2]
2014 [3]
2013 [1]
2012 [2]
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专题:北京大学
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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
Hole-doping-induced melting of spin-state ordering in PrBaCo2O5.(5+x)
期刊论文
PHYSICAL REVIEW B, 2017
Miao, Ping
;
Lin, Xiaohuan
;
Lee, Sanghyun
;
Ishikawa, Yoshihisa
;
Torii, Shuki
;
Yonemura, Masao
;
Ueno, Tetsuro
;
Inami, Nobuhito
;
Ono, Kanta
;
Wang, Yingxia
;
Kamiyama, Takashi
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2017/12/03
LABACO2O5.5+DELTA THIN-FILMS
METAL-INSULATOR-TRANSITION
TRANSPORT-PROPERTIES
MAGNETIC-PROPERTIES
NEUTRON-DIFFRACTION
OXYGEN
LACOO3
LA1-XSRXCOO3
PEROVSKITES
DIFFUSION
Metallacyclopentadienes: synthesis, structure and reactivity
期刊论文
CHEMICAL SOCIETY REVIEWS, 2017
Ma, Wangyang
;
Yu, Chao
;
Chen, Tianyang
;
Xu, Ling
;
Zhang, Wen-Xiong
;
Xi, Zhenfeng
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
CARBON BOND-CLEAVAGE
C-C BOND
SUBSTITUTED FERRACYCLOPENTADIENE COMPLEXES
MEDIATED CYCLOADDITION REACTIONS
RUTHENIUM PENTAHYDRIDE COMPLEX
GROUP-4 METALLOCENE COMPLEXES
TRANSITION-METAL-COMPLEXES
RAY CRYSTAL-STRUCTURE
MAIN-GROUP ELEMENTS
MOLECULAR-STRUCTURE
Rational design of super-alkalis and their role in CO2 activation
期刊论文
NANOSCALE, 2017
Zhao, Tianshan
;
Wang, Qian
;
Jena, Puru
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2017/12/03
X-ALPHA CALCULATIONS
BUILDING-BLOCKS
ELECTRONIC-STRUCTURE
SUPERALKALI CATIONS
ALUMINUM CLUSTERS
ATOMIC CLUSTERS
SUPERHALOGENS
ANIONS
ION
AFFINITIES
基于多酸/嵌段共聚物的刺激响应性杂化功能材料
期刊论文
高分子学报, 2016
师楠
;
张洁
;
宛新华
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
多酸
嵌段共聚物
杂化
刺激响应性
Polyoxometalate
Block copolymer
Hybrid
Stimuli-responsive
BLOCK-COPOLYMERS
CLUSTERS
MICELLES
LUMINESCENT
ASSEMBLIES
POLYMERS
Bonding-restricted structure search for novel 2D materials with dispersed C-2 dimers
期刊论文
SCIENTIFIC REPORTS, 2016
Zhang, Cunzhi
;
Zhang, Shunhong
;
Wang, Qian
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  |  
浏览/下载:4/0
  |  
提交时间:2017/12/04
CRYSTAL-STRUCTURE PREDICTION
GLOBAL OPTIMIZATION
BUILDING-BLOCKS
GRAPHENE GROWTH
TIGHT-BINDING
CLUSTERS
NANORIBBONS
NANOTUBES
ATOMS
COMPLEXES
A case example of the importance of multi-analytical approach in deciphering carbonatite petrogenesis in South Qinling orogen: Miaoya rare-metal deposit, central China
期刊论文
LITHOS, 2015
Xu, Cheng
;
Kynicky, Jindrich
;
Chakhmouradian, Anton R.
;
Li, Xianhua
;
Song, Wenlei
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2017/12/03
Carbonatite
Syenite
Petrogenesis
Carbonated ocean crust
South Qinling orogen
SILICATE MELT INCLUSIONS
TRACE-ELEMENTS
U-PB
TECTONIC IMPLICATIONS
CHEMICAL-COMPOSITION
CONTINENTAL-CRUST
GRANITOID ROCKS
MANTLE
GEOCHEMISTRY
EVOLUTION
二维半导体合金的制备、结构和性质
期刊论文
化学学报, 2015
王新胜
;
谢黎明
;
张锦
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
二维半导体合金
过渡金属二硫族化合物
能带调控
微区光谱
纳米器件
2D semiconductor alloy
transition-metal dichalcogenide
band engineering
micro spectroscopy
nano device
METAL DICHALCOGENIDE ALLOYS
HEXAGONAL BORON-NITRIDE
LAYERED MIXED-CRYSTALS
MOLYBDENUM-DISULFIDE
BAND-GAP
MONOLAYER MOS2
ELECTRONIC-PROPERTIES
GRAPHENE NANORIBBONS
RECENT PROGRESS
PHOTOLUMINESCENCE
Ligand-Controlled Reactivity, Selectivity, and Mechanism of Cationic Ruthenium-Catalyzed Hydrosilylations of Alkynes, Ketones, and Nitriles: A Theoretical Study
期刊论文
journal of organic chemistry, 2014
Yang, Yun-Fang
;
Chung, Lung Wa
;
Zhang, Xinhao
;
Houk, K. N.
;
Wu, Yun-Dong
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/13
TRANSITION-ELEMENTS
INTERNAL ALKYNES
METAL-COMPLEXES
BOND
HYDROSILATION
ACTIVATION
ORIGINS
OLEFINS
ENERGY
DFT Studies on the Methane Elimination Reaction of a Trinuclear Rare-Earth Polymethyl Complex: (sigma-Bond Metathesis Assisted by Cooperation of Multimetal Sites
期刊论文
organometallics, 2014
Luo, Gen
;
Luo, Yi
;
Zhang, Wenxiong
;
Qu, Jingping
;
Hou, Zhaomin
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/11
C-H ACTIVATION
ENERGY-ADJUSTED PSEUDOPOTENTIALS
YTTRIUM POLYHYDRIDO COMPLEX
AB-INITIO PSEUDOPOTENTIALS
TRANSITION-ELEMENTS
LANTHANIDE COMPLEXES
FLUORINE EXCHANGE
BOND ACTIVATION
HYDROGEN BOND
F-ELECTRONS
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