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科研机构
山东大学 [11]
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期刊论文 [11]
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2019 [1]
2012 [3]
2011 [1]
2008 [1]
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2004 [2]
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专题:山东大学
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Photoinduced excited state dynamical behavior and ESIPT mechanism for 2-(2-hydroxy-3,5-dimethyl-phenyl)-benzooxazole-5-carboxylicacid molecule
期刊论文
CHEMICAL PHYSICS LETTERS, 2019, 卷号: 730, 页码: 485-490
作者:
Zhang, Qiaoli
;
Yang, Xiaohui
;
Yang, Dapeng
;
Cheng, Shibo
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浏览/下载:5/0
  |  
提交时间:2019/12/11
Intramolecular hydrogen bond
ESIPT
Charge transfer
Frontier molecular
orbital
Potential energy barrier
The degree of proton transfer for XH???NH_3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron
期刊论文
Computational & theoretical chemistry, 2012, 页码: 95-100
作者:
Lihua Dong
;
Jinhu Wang
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  |  
浏览/下载:10/0
  |  
提交时间:2019/12/23
Excess electron
Barrier-free proton transfer (BFPT)
Vertical detachment energy (VDE)
Potential energy surfaces (PESs)
The degree of proton transfer for XHNH 3 (X=F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron
期刊论文
Computational and Theoretical Chemistry, 2012, 卷号: 983, 页码: 95-100
作者:
Dong L.
;
Wang J.
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  |  
浏览/下载:8/0
  |  
提交时间:2019/12/23
Barrier-free proton transfer (BFPT)
Excess electron
Potential energy surfaces (PESs)
Vertical detachment energy (VDE)
The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron
期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 卷号: 983, 页码: 95-100
作者:
Dong, Lihua
;
Wang, Jinhu
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  |  
浏览/下载:4/0
  |  
提交时间:2019/12/23
Excess electron
Barrier-free proton transfer (BFPT)
Vertical
detachment energy (VDE)
Potential energy surfaces (PESs)
Injection and transport of electric charge in a metal/copolymer structure
期刊论文
Chinese Physics B, 2011, 期号: 11, 页码: 438-445
作者:
Li DM(李冬梅)
;
Yuan XJ(袁晓娟)
;
Ma JS(马嘉赛)
;
Liu DS(刘德胜)
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/23
injection and transport
electron-lattice interactions
potential barrier
potential well
Lsomerization of HNO to HON in the singlet state assisted by amino acid residues and/or water molecules
期刊论文
International Journal of Quantum Chemistry, 2008, 卷号: 108, 期号: 7, 页码: 1246-1256
作者:
Shi JY
;
Li P
;
Bu YX
;
Wang WH
;
Mou ZX
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/26
HNO/HON isomerization
amino acid residues
proton transfer (PT)
BARRIER HYDROGEN-BONDS
DENSITY-FUNCTIONAL THEORY
POTENTIAL-ENERGY SURFACES
AB-INITIO
NITRIC-OXIDE
SUPEROXIDE-DISMUTASE
NITROXYL ANION
ALDEHYDE DEHYDROGENASE
NO
CHEMISTRY
Double proton transfer and one-electron oxidation behavior in double H-bonded glycinamide-glycine complex in the gas phase
期刊论文
Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological, 2005, 卷号: 26, 期号: 6, 页码: 552-560
作者:
Li P
;
Bu YX
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  |  
浏览/下载:2/0
  |  
提交时间:2020/01/03
double proton transfer (DPT)
glycinamide
glycine
density functional theory (DFT)
thermodynamic and kinetic processes
ionization potential
DENSITY-FUNCTIONAL THEORY
BARRIER HYDROGEN-BONDS
FORMIC-ACID DIMER
POTENTIAL-ENERGY SURFACE
POST-HARTREE-FOCK
SEMIEMPIRICAL DYNAMICS CALCULATION
ANION MODEL SYSTEM
AB-INITIO DYNAMICS
THYMINE BASE-PAIR
PEPTIDE-BOND
Double proton transfer behavior and one-electron oxidation effect in double H-bonded glycinamide-formic acid complex
期刊论文
The Journal of Chemical Physics, 2004, 卷号: 121, 期号: 20, 页码: 9971-9981
作者:
Li P
;
Bu YX
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2020/01/03
BARRIER HYDROGEN-BONDS
DENSITY-FUNCTIONAL THEORY
POTENTIAL-ENERGY SURFACE
POST-HARTREE-FOCK
SEMIEMPIRICAL DYNAMICS CALCULATION
ANION MODEL SYSTEM
AB-INITIO DYNAMICS
THYMINE BASE-PAIR
GAS-PHASE
PEPTIDE-BOND
Double proton transfer and one-electron oxidation behaviors in double H-bonded glycinamide-formamidine complex and comparison with biological base pair
期刊论文
The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical, 2004, 卷号: 108, 期号: 43, 页码: 16976-16982
作者:
Li P
;
Bu YX
;
Ai HQ
;
Yan SH
;
Han KL
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2020/01/03
POTENTIAL-ENERGY SURFACE
BARRIER HYDROGEN-BONDS
FORMIC-ACID DIMER
DENSITY-FUNCTIONAL THEORY
POST-HARTREE-FOCK
SEMIEMPIRICAL DYNAMICS CALCULATION
ANION MODEL SYSTEM
AB-INITIO DYNAMICS
GAS-PHASE
PEPTIDE-BOND
Structures and vibrational frequencies of ethylphosphine: post-Hartree-Fock and density functional theory study
期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 卷号: 594, 页码: 9-17
作者:
Fu, AP
;
Du, DM
;
Zhou, ZY
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  |  
浏览/下载:1/0
  |  
提交时间:2020/01/14
ethylphosphine
potential surface
rotational barrier
density function
theory
vibrational frequencies
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