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科研机构
北京大学 [22]
内容类型
期刊论文 [21]
其他 [1]
发表日期
2017 [1]
2016 [2]
2013 [2]
2012 [1]
2011 [1]
2007 [3]
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专题:北京大学
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A new Ca3MgSi2O8 compound and some of its thermodynamic properties
期刊论文
JOURNAL OF SOLID STATE CHEMISTRY, 2017
Bao, Xinjian
;
Zhang, Yanyao
;
Zhang, Zhigang
;
Zhang, Lifei
;
Liu, Xiaoyang
;
Dong, Jianjun
;
Liu, Xi
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
New Ca3MgSi2Os compound
Single-crystal X-ray diffraction
First-principles simulation
Compressibility
Heat capacity
Standard vibrational entropy
P2(1)/C-C2/C PHASE-TRANSITION
X-RAY
BEHAVIOR
SIMULATION
MERWINITE
MANTLE
FULL
Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation
期刊论文
AMERICAN MINERALOGIST, 2016
Xiong, Zhihua
;
Liu, Xi
;
Shieh, Sean R.
;
Wang, Sicheng
;
Chang, Linlin
;
Tang, Junjie
;
Hong, Xinguo
;
Zhang, Zhigang
;
Wang, Hejing
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2017/12/03
beta-Ca2SiO4
compressibility
entropy
heat capacity
larnite
thermal expansivity
thermal Grilneisen parameter
thermodynamic property
EARTHS LOWER MANTLE
EQUATION-OF-STATE
X-RAY-DIFFRACTION
DICALCIUM SILICATE
PHASE-TRANSFORMATIONS
HIGH-TEMPERATURE
CASIO3 SYSTEM
CALCIUM ORTHOSILICATE
AMBIENT-TEMPERATURE
THERMAL-EXPANSION
The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016
Jiang, Bo
;
Ponnuchamy, Veerapandian
;
Shen, Yuneng
;
Yang, Xueming
;
Yuan, Kaijun
;
Vetere, Valentina
;
Mossa, Stefano
;
Skarmoutsos, Ioannis
;
Zhang, Yufan
;
Zheng, Junrong
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/04
NONAQUEOUS ELECTROLYTE-SOLUTIONS
PROPYLENE CARBONATE
LITHIUM PERCHLORATE
SOLVENT INTERACTION
SOLVATION
BATTERIES
MIXTURES
NMR
Vibrational mode analysis and heat capacity calculation of K2SiSi3O9-wadeite
期刊论文
physics and chemistry of minerals, 2013
Chang, Linlin
;
Liu, Xi
;
Liu, Hong
;
Kojitani, Hiroshi
;
Wang, Sicheng
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/10
First-principles simulation
Heat capacity
Kieffer&apos
K2SiSi3O9-wadeite
Vibrational density of states
WADEITE-TYPE K2SI4O9
HIGH-PRESSURE TRANSITIONS
LATTICE-VIBRATIONS
PHASE-EQUILIBRIA
MINERALS
THERMODYNAMICS
DECOMPOSITION
SILICATES
DYNAMICS
KALSI3O8
s lattice vibrational model
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
Rationalization of Solvation and Stabilization of Palladium Nanoparticles in Imidazolium-Based Ionic Liquids by DFT and Vibrational Spectroscopy
期刊论文
chemphyschem, 2012
Katsyuba, Sergey A.
;
Zvereva, Elena E.
;
Yan, Ning
;
Yuan, Xiao
;
Kou, Yuan
;
Dyson, Paul J.
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/16
density functional calculations
ionic liquids
nanoparticles
palladium
vibrational spectroscopy
MOLECULAR-ORBITAL METHODS
EFFECTIVE CORE POTENTIALS
ENHANCED RAMAN-SPECTROSCOPY
GAUSSIAN-2 G2 THEORY
2ND ROW ATOMS
BASIS-SETS
METAL NANOPARTICLES
GOLD NANOPARTICLES
PD NANOPARTICLES
HYDROGEN-BONDS
First-principles calculations of phase transition, elastic modulus, and superconductivity under pressure for zirconium
期刊论文
应用物理杂志, 2011
Wang, Bao-Tian
;
Zhang, Peng
;
Liu, Han-Yu
;
Li, Wei-Dong
;
Zhang, Ping
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
STRONG-COUPLED SUPERCONDUCTORS
CRYSTAL-STRUCTURE
BCC PHASE
TEMPERATURE
METAL
Formation of gold and silver nanoparticle Arrays and thin shells on mesostructured silica nanofibers
期刊论文
先进功能材料, 2007
Zhang, Shuzhuo
;
Ni, Weihai
;
Kou, Xiaoshan
;
Yeung, Man Hau
;
Sun, Lingdong
;
Wang, Jianfang
;
Yan, Chunhua
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/11/12
ENHANCED RAMAN-SCATTERING
MULTIWALLED CARBON NANOTUBES
PLASMON RESONANCES
METALLIC NANOSTRUCTURES
PLANAR SURFACES
NANORODS
NANOSHELLS
DEPOSITION
MONOLAYERS
NANOWIRES
Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative
期刊论文
vibrational spectroscopy, 2007
Liao, Qing
;
Li, Man-Yu
;
Hao, Rui
;
Ai, Xi-Cheng
;
Zhang, Jian-Ping
;
Wang, Yuan
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
cyanuric chloride derivative
surface-enhanced Raman scattering (SERS)
density functional theory (DFr)
COLLOIDAL SILVER PARTICLES
SELECTION-RULES
AMINO-ACIDS
SPECTROSCOPY
DENSITY
MOLECULES
BUNDLES
NUMBER
Gaseous nitryl azide N4O2: A joint theoretical and experimental study
期刊论文
分子结构杂志, 2007
Zeng, Xiaoqing
;
Ge, Maofa
;
Sun, Zheng
;
Bian, Jiang
;
Wang, Dianxun
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
nitryl azide
HeI photoelectron spectroscopy (PES)
ionization energy
IRC
NITROSYL AZIDE
PHOTOELECTRON-SPECTROSCOPY
ISOMERS
DENSITY
CHEMISTRY
SPECTRUM
OXIDES
N-5(+)
OXYGEN
N2O2
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