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科研机构
北京大学 [26]
内容类型
期刊论文 [26]
发表日期
2017 [1]
2016 [2]
2015 [2]
2014 [2]
2013 [1]
2011 [1]
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专题:北京大学
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CO2 Electroreduction Performance of Phthalocyanine Sheet with Mn Dimer: A Theoretical Study
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
Shen, Haoming
;
Li, Yawei
;
Sun, Qiang
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  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
ELECTROCHEMICAL CO2
ELECTROCATALYTIC REDUCTION
CARBON-DIOXIDE
METAL
CATALYSTS
GRAPHENE
WATER
SELECTIVITY
PORPHYRINS
CONVERSION
TiC2: a new two-dimensional sheet beyond MXenes
期刊论文
NANOSCALE, 2016
Zhao, Tianshan
;
Zhang, Shunhong
;
Guo, Yaguang
;
Wang, Qian
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  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
TRANSITION-METAL CARBIDES
ELECTRONIC-PROPERTIES
TI8C12 METALLOCARBOHEDRYNES
BUILDING-BLOCKS
1ST PRINCIPLES
ION BATTERIES
AB-INITIO
CARBON
MONOLAYER
GRAPHENE
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
Giant magnetocrystalline anisotropy of 5d transition metal-based phthalocyanine sheet
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015
Zhou, Jian
;
Wang, Qian
;
Sun, Qiang
;
Kawazoe, Yoshiyuki
;
Jena, Puru
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
AUGMENTED-WAVE METHOD
MAGNETIC-ANISOTROPY
1ST-PRINCIPLES THEORY
SPIN-CROSSOVER
GRAPHENE
COMPLEX
DIMERS
CO2 Electroreduction Performance of Transition Metal Dimers Supported on Graphene: A Theoretical Study
期刊论文
ACS Catalysis, 2015
Li, Yawei
;
Su, Haibin
;
Chan, Siew Hwa
;
Sun, Qiang
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
CO2 reduction
graphene-supported metal dimers
density functional theory
microkinetics modeling electrocatalysis
AQUEOUS HYDROGENCARBONATE SOLUTION
DENSITY-FUNCTIONAL THEORY
ELECTROCHEMICAL REDUCTION
CARBON-DIOXIDE
ELECTROCATALYTIC REDUCTION
HYDROGEN-EVOLUTION
COPPER ELECTRODES
AU NANOPARTICLES
OXYGEN REDUCTION
CU NANOPARTICLES
Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes
期刊论文
journal of chemical physics, 2014
Li, Yang
;
Tu, Xingchen
;
Wang, Minglang
;
Wang, Hao
;
Sanvito, Stefano
;
Hou, Shimin
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  |  
浏览/下载:1/0
  |  
提交时间:2015/11/10
TRANSPORT
DEVICES
JUNCTIONS
GAS
Relativistic GVVPT2 Multireference Perturbation Theory Description of the Electronic States of Y-2 and Tc-2
期刊论文
journal of physical chemistry a, 2014
Tamukong, Patrick K.
;
Hoffmann, Mark R.
;
Li, Zhendong
;
Liu, Wenjian
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  |  
浏览/下载:2/0
  |  
提交时间:2015/11/11
TRANSITION-METAL ATOMS
RARE-GAS MATRICES
ANO BASIS-SETS
SPIN-RESONANCE
GROUND-STATE
TECHNETIUM
DIMERS
SPECTROSCOPY
MOLECULES
MANGANESE
Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)(2)] in Its Low-spin and High-spin State by DFT/TD-DFT/BS-DFT Calculations
期刊论文
结构化学, 2013
Qu Yu-Hui
;
Li Le-Min
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/13
spin crossover
DFT
vibrations and IR spectra
excited states and UV/vis absorption spectra
coupling constant values (J)
DENSITY-FUNCTIONAL THEORY
AB-INITIO
MAGNETIC INTERACTION
EXACT EXCHANGE
ENERGY
LIGHT
SUPERCONDUCTIVITY
APPROXIMATION
AROMATICITY
SPINTRONICS
Reaction-Induced Magnetic Transition in Mn-2 Dimers
期刊论文
journal of physical chemistry a, 2011
Wu, Miao Miao
;
Wang, Qian
;
Sun, Qiang
;
Jena, Puru
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
GENERALIZED-GRADIENT-APPROXIMATION
MANGANESE CLUSTERS
CORRELATION-ENERGY
HARTREE-FOCK
DENSITY
COMPLEXES
EXCHANGE
SPECTROSCOPY
MOLECULES
RESONANCE
Action at Hooked or Twisted-Hooked DNA Juxtapositions Rationalizes Unlinking Preference of Type-2 Topoisomerases
期刊论文
分子生物学杂志, 2010
Liu, Zhirong
;
Zechiedrich, Lynn
;
Chan, Hue Sun
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/10
DNA supercoils
writhe
torsional energy
self-avoiding lattice polygons
Madras-Orlitsky-Shepp algorithm
INTERTWINED CATENATED DIMERS
SELF-AVOIDING WALKS
LATTICE MONTE-CARLO
ESCHERICHIA-COLI
II TOPOISOMERASES
THERMODYNAMIC PROPERTIES
TOPOLOGY SIMPLIFICATION
STATISTICAL-THEORY
SUPERCOILED DNA
WRITHING NUMBER
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