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科研机构
化学研究所 [10]
厦门大学 [2]
北京大学 [1]
长春应用化学研究所 [1]
内容类型
期刊论文 [14]
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2014 [1]
2012 [2]
2004 [2]
2003 [1]
2002 [1]
2001 [3]
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From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation
期刊论文
CHEMICAL SOCIETY REVIEWS, 2014, 卷号: 43, 期号: 8, 页码: 2662-2679
作者:
Shuai, Zhigang
;
Geng, Hua
;
Xu, Wei
;
Liao, Yi
;
Andre, Jean-Marie
收藏
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浏览/下载:14/0
  |  
提交时间:2019/04/09
Fascinating effect of dehydrogenation on the transport properties of N-heteropentacenes: transformation from p- to n-type semiconductor
期刊论文
JOURNAL OF MATERIALS CHEMISTRY, 2012, 卷号: 22, 期号: 35, 页码: 18181-18191
作者:
Tang, Xiao-Dan
;
Liao, Yi
;
Geng, Hua
;
Shuai, Zhi-Gang
收藏
  |  
浏览/下载:10/0
  |  
提交时间:2019/04/09
From Molecules to Materials: Molecular and Crystal Engineering Design of Organic Optoelectronic Functional Materials for High Carrier Mobility
期刊论文
journal of physical chemistry c, 2012, 卷号: 116, 期号: 1, 页码: 1195-1199
Chang YF
;
Lu ZY
;
An LJ
;
Zhang JP
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2013/06/09
FIELD-EFFECT TRANSISTORS
VIBRATIONAL REORGANIZATION ENERGY
CHARGE-TRANSPORT
HETEROCYCLIC OLIGOMERS
CONJUGATED OLIGOMERS
HOPPING TRANSPORT
ELECTRON-TRANSFER
HOLE MOBILITIES
SEMICONDUCTORS
PARAMETERS
Charge transfer in the electron donor-acceptor complex BH3NH3
期刊论文
http://dx.doi.org/10.1021/ja039778l, 2004
Mo, YR
;
Song, LC
;
Wu, W
;
Zhang, QN
;
吴玮
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2013/12/12
VALENCE-BOND THEORY
ENERGY DECOMPOSITION ANALYSIS
ACID-BASE COMPLEXES
INTERNAL-ROTATION BARRIERS
DENSITY-FUNCTIONAL THEORY
AB-INITIO
MOLECULAR-INTERACTIONS
INTERMOLECULAR INTERACTIONS
STAGGERED CONFORMATION
COMPARATIVE G2(MP2)
Charge transfer in the electron donor-acceptor complex BH3NH3
期刊论文
http://dx.doi.org/10.1021/ja039778l, 2004
Mo, Y. R.
;
Song, L. C.
;
Wu, W.
;
Zhang, Q. N.
;
张乾二
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2013/12/12
VALENCE-BOND THEORY
ENERGY DECOMPOSITION ANALYSIS
ACID-BASE COMPLEXES
INTERNAL-ROTATION BARRIERS
DENSITY-FUNCTIONAL THEORY
AB-INITIO
MOLECULAR-INTERACTIONS
INTERMOLECULAR INTERACTIONS
STAGGERED CONFORMATION
COMPARATIVE G2(MP2)
Studies of the solvent effects on the internal reorganization energy for electron transfer of uracil and its anion with ONIOM
期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 卷号: 624, 页码: 169-176
作者:
Zhang, RB
;
Zhang, XD
;
Qu, ZW
;
Ai, XC
;
Zhang, XK
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/04/09
Solvent Effect
Internal Reorganization Energy Of Electron Transfer
Electron Affinity
Uracil-water Hydration Complex
Oniom
Internal reorganization energy contributed by torsional motion in electron transfer reaction between biphenyl and biphenyl anion radical
期刊论文
中国化学英文版, 2002
Min, W
;
Sun, L
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浏览/下载:3/0
  |  
提交时间:2015/11/13
multiple step relaxation Nelson method
internal reorganization energy
torsional motion
biphenyl molecule
electron transfer
MOLECULAR-ORBITAL CALCULATIONS
AB-INITIO
INVERTED REGION
MATRIX-ELEMENTS
BARRIER
SYSTEMS
SOLVENT
DERIVATIVES
TRANSPORT
DISTANCE
AMI and ab initio studies on the internal reorganization energy of self-exchange electron transfer reactions of several quinone derivatives
期刊论文
CHINESE SCIENCE BULLETIN, 2001, 卷号: 46, 期号: 15, 页码: 1242-1251
作者:
Ma, SH
;
Zhang, XD
;
Xu, H
;
Zhang, XK
;
Zhang, QY
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/04/09
Ddq
Menaquinone (Mq(n))
Self-exchange Electron Transfer
Internal Reorganization Energy
Am1
Ab Initio
Dft
Theoretical studies on the self-exchange electron-transfer reaction between 2,3-dicyano-5,6-dichloro-p-benzoquinone (DDQ) and its radical anion DDQ(-.)
期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2001, 卷号: 139, 期号: 2-3, 页码: 97-104
作者:
Ma, SH
;
Zhang, XD
;
Xu, H
;
Shen, LL
;
Zhang, XK
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2019/04/09
Ddq
Self-exchange Electron Transfer
Am1 And Pm3
Ab Initio
Dft-b3lyp
AM1 and ab initio studies on the electron transfer reaction from Q(A) to Q(B) in the bacterial photosynthetic reaction center of Rhodo-pseudomonas viridis
期刊论文
ACTA CHIMICA SINICA, 2001, 卷号: 59, 期号: 12, 页码: 2042-2049
作者:
Ma, SH
;
Xu, H
;
Zhang, RB
;
Qu, ZW
;
Zhang, XK
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2019/04/09
Bacterial Reaction Center
q(a) And q(b)
Electron Transfer
Am1
Dft
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