Chengbu Liu: search on Z-Library

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1

Theoretical study of self-exchange electron-transfer reactions for the M(H2O) (M = V, Cr, Mn, and Fe) systems

Dongju Zhang, Bingyou Zhuang, Dacheng Feng, Chengbu Liu

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 400 KB

english, 2000

2

Molecular dynamics study of the structure of an oppositely charged polyelectrolyte and an ionic surfactant at the air/water interface

Wang, Hua, Zhang, Heng, Yuan, Shiling, Xu, Zhen, Liu, Chengbu

Journal:

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Year:

2014

Language:

english

File:

PDF, 3.71 MB

english, 2014

3

Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials

Ruoxi Wang, Dongju Zhang, Chengbu Liu

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

4

New Insight into the Decomposition Mechanism of Formic Acid on Pd(111): Competing Formation of CO 2 and CO

Wang, Yingying, Qi, Yuanyuan, Zhang, Dongju, Liu, Chengbu

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 4.16 MB

english, 2014

5

DFT study of the conductance of molecular wire: The effect of coupling geometry and intermolecular interaction on the transport properties

Yuanhua Qi, Daren Guan, Chengbu Liu

Journal:

Science China Chemistry

Year:

2006

Language:

english

File:

PDF, 2.94 MB

english, 2006

6

DFT study of vibrational circular dichroism spectra of (S)-glycidol–water complexes

Wenqi Sun, Jian Wu, Bin Zheng, Yongjun Zhu, Chengbu Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 400 KB

english, 2007

7

Optical properties of acene molecules and pentacene crystal from many-body Green's function method

Leng, Xia, Feng, Jin, Chen, Tingwei, Liu, Chengbu, Ma, Yuchen

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.21 MB

english, 2016

8

Theoretical study of the dark-oxidation reaction mechanisms for organic polymers

Guixiu Wang, Rongxiu Zhu, Dongju Zhang, Chengbu Liu

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 273 KB

english, 2006

9

Theoretical Insight into the Au(I)-Catalyzed Intermolecular Condensation of Homopropargyl Alcohols with Terminal Alkynes: Reactant Stoichiometric Ratio-Controlled Chemodivergence

Yang, Yiying, Li, Jinghua, Zhu, Rongxiu, Liu, Chengbu, Zhang, Dongju

Journal:

Journal of Organic Chemistry

Year:

2018

Language:

english

File:

PDF, 1.41 MB

english, 2018

10

Theoretical investigation on second-order nonlinear optical properties of (dicyanomethylene)-pyran derivatives

Yongjun Liu, Ying Liu, Dongju Zhang, Haiquan Hu, Chengbu Liu

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 145 KB

english, 2001

11

The interaction between polymer and AOT or NaDEHP in aqueous solution: mesoscopic simulation study and surface tension measurement

Shiling Yuan, Guiying Xu, Yuxia Luan, Chengbu Liu

Journal:

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Year:

2005

Language:

english

File:

PDF, 398 KB

english, 2005

12

Theoretical study of the bifunctional-urea catalyzed Michael reaction of 1,3-dicarbonyl compounds and nitroolefins: reaction mechanism and enantioselectivity

Rongxiu Zhu, Dongju Zhang, Jian Wu, Chengbu Liu

Journal:

Tetrahedron: Asymmetry

Year:

2006

Language:

english

File:

PDF, 323 KB

english, 2006

13

Theoretical explorations on BN-doped armchair single-walled carbon nanotubes

Chong Zhang, Ruifang Li, Dongju Zhang, Zhenfeng Shang, Guichang Wang, Yunxiao Liang, Yumei Xing, Yinming Pan, Zunsheng Cai, Xuezhuang Zhao, Chengbu Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 437 KB

english, 2006

14

Theoretical study on magnetic coupling interaction for Cu(II) binuclear systems with extended bridging groups

Siwei Bi, Chengbu Liu, Haiquan Hu, Changqiao Zhang

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 131 KB

english, 2001

15

Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory

Yin, Huabing, Ma, Yuchen, Hao, Xiaotao, Mu, Jinglin, Liu, Chengbu, Yi, Zhijun

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 971 KB

english, 2014

16

Mechanistic insight into the hydrodesulfurization of thiophene by a molecular tungsten complex W(PMe3)4(η2-CH2PMe2)H

Li, Jingjing, Han, Zhe, Zhang, Dongju, Gao, Jun, Liu, Chengbu

Journal:

Applied Catalysis A: General

Year:

2014

Language:

english

File:

PDF, 2.80 MB

english, 2014

17

Density Functional Theory Study of Geometrical Structures and Electronic Properties of Silica Nanowires

Zhang, Dongju, Guo, Guanlun, Liu, Chengbu, Zhang, R. Q.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

18

Theoretical study on the effective dehydrochlorination of 1,2-dichloroethane catalyzed by tetraalkylphosphonium chlorides: electrostatically controlled reactivity

Mu, Xueli, Jing, Yaru, Liu, Chengbu, Zhang, Dongju

Journal:

New Journal of Chemistry

Year:

2018

Language:

english

File:

PDF, 1.30 MB

english, 2018

19

Theoretical study of silicon–oxygen–sulfur oligomers (SiOS)n (n = 1–6)

Ruoxi Wang, Dongju Zhang, Chengbu Liu

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 367 KB

english, 2005

20

A DFT study on the mechanism and regioselectivity of the tandem O-nitroso aldol/Michael reaction of nitrosobenzene and cyclohexenone

Rongxiu Zhu, Dongju Zhang, Jian Wu, Chengbu Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 173 KB

english, 2007

21

Geometrical and electronic structures of the dication and ion pair in the geminal dicationic ionic liquid 1,3-bis[3-methylimidazolium-yl]propane bromide

Hui Sun, Dongju Zhang, Chengbu Liu, Changqiao Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 355 KB

english, 2009

22

Hole polarons in poly(G)-poly(C) and poly(A)-poly(T) DNA molecules

Peng Cui, Jian Wu, GuiQing Zhang, ChengBu Liu

Journal:

Science China Chemistry

Year:

2008

Language:

english

File:

PDF, 645 KB

english, 2008

23

Understanding the mechanism of cellulose dissolution in 1-butyl-3-methylimidazolium chloride ionic liquid via quantum chemistry calculations and molecular dynamics simulations

Hao Xu, Wenxiao Pan, Ruoxi Wang, Dongju Zhang, Chengbu Liu

Journal:

Journal of Computer-Aided Molecular Design

Year:

2012

Language:

english

File:

PDF, 956 KB

english, 2012

24

DFT STUDY ON THE MECHANISM OF DNA DAMAGE CAUSED BY THE ISOMERIZATION OF DNA PURINE BASE

LIN, XIANJIE, WANG, QIANG, WU, JIAN, LIU, CHENGBU

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 947 KB

english, 2008

25

A theoretical model investigation of peptide bond formation involving two water molecules in ribosome supports the two-step and eight membered ring mechanism

Wang, Qiang, Gao, Jun, Zhang, Dongju, Liu, Chengbu

Journal:

Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.76 MB

english, 2015

26

The Origin of the Entropy Change for Amphiphilic Molecule in Micellization : a Molecular Dynamics Study

Liu, Guokui, Wei, Yaoyao, Gao, Fengfeng, Yuan, Shiling, Liu, Chengbu

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.25 MB

english, 2016

27

Where photogenerated holes at the g-C3N4/water interface go for water splitting: H2O or OH‒?

Ma, Huizhong, Feng, Jin, Jin, Fan, Wei, Min, Liu, Chengbu, Ma, Yuchen

Journal:

Year:

2018

Language:

english

File:

PDF, 1.37 MB

english, 2018

28

Mechanistic Study on the Decarboxylative sp 3 C–N Cross-Coupling between Alkyl Carboxylic Acids and Nitrogen Nucleophiles via Dual Copper and Photoredox Catalysis

Zhao, Xia, Liu, Yanhong, Zhu, Rongxiu, Liu, Chengbu, Zhang, Dongju

Journal:

Inorganic Chemistry

Year:

2019

Language:

english

File:

PDF, 2.50 MB

english, 2019

29

Mechanistic Study of Selectfluor-mediated Digold-Catalyzed Csp3-Csp2 Coupling Reaction

Geng, Cuihuan, Zhu, Rongxiu, Liu, Chengbu

Journal:

Chemical Physics Letters

Year:

2020

File:

PDF, 1.22 MB

2020

30

Reexamination of the reaction of 4-chlorophenol with hydroxyl radical

Zhe Han, Dongju Zhang, Youmin Sun, Chengbu Liu

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 388 KB

english, 2009

31

Theoretical study of the Michael addition of acetylacetone to methyl vinyl ketone catalyzed by the ionic liquid 1-butyl-3-methylimidazolium hydroxide

Xiaofeng Wei, Dongju Zhang, Changqiao Zhang, Chengbu Liu

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 269 KB

english, 2010

32

Charge-Transfer Excited States in Aqueous DNA: Insights from Many-Body Green’s Function Theory

Yin, Huabing, Ma, Yuchen, Mu, Jinglin, Liu, Chengbu, Rohlfing, Michael

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 596 KB

english, 2014

33

THEORETICAL STUDY ON THE INTERNAL ROTATION OF NITROTYL OF BENZALDOXIMES

LI, GUOPING, XU, WEIREN, ZHANG, CHAOJUN, WANG, JIANWU, LIU, CHENGBU

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 268 KB

english, 2006

34

STUDY ON THE INTERACTIONS OF Smac MIMETICS WITH XIAP-BIR3 DOMAIN BY DOCKING AND MOLECULAR DYNAMICS SIMULATIONS

LING, BAOPING, ZHANG, RUI, WANG, ZHIGUO, LIU, YONGJUN, LIU, CHENGBU

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 979 KB

english, 2010

35

Theoretical study on magneto-structural correlation of trinuclear copper (II) complex with the hydroxo bridge and bidentatesyn-syncarboxylate group

Zhongnan Qi, Jian Wu, Chengbu Liu, Ruoxi Wang, Youmin Sun

Journal:

Chinese Science Bulletin

Year:

2006

Language:

english

File:

PDF, 1.79 MB

english, 2006

36

A Density Functional Theory Study of the Water−Gas Shift Reaction Promoted by Neutral, Anionic, and Cationic Gold Dimers

Wang, Yingying, Zhang, Dongju, Zhu, Rongxiu, Zhang, Changqiao, Liu, Chengbu

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 798 KB

english, 2009

37

Application of polarizable ellipsoidal force field model to pnicogen bonds

Liu, Fang, Du, Likai, Gao, Jun, Wang, Lili, Song, Bo, Liu, Chengbu

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 817 KB

english, 2015

38

Theoretical study on the mechanism of selective fluorination of aromatic compounds with Selectfluor

Geng, Cuihuan, Du, Likai, Liu, Fang, Zhu, Rongxiu, Liu, Chengbu

Journal:

Year:

2015

Language:

english

File:

PDF, 532 KB

english, 2015

39

DFT Study on Photosensitizer-Free Visible-Light-Mediated Au-Catalyzed cis-Difunctionalization of Alkynes: Mechanism and Selectivities, as Compared to Rh Catalysis

Liu, Yanhong, Yang, Yiying, Zhu, Rongxiu, Liu, Chengbu, Zhang, Dongju

Journal:

Journal of Organic Chemistry

Year:

2019

File:

PDF, 1.33 MB

2019

40

Structural fluctuation effect on the polaron in DNA

Guiqing Zhang, Peng Cui, Jian Wu, Chengbu Liu

Journal:

Physica B: Condensed Matter

Year:

2009

Language:

english

File:

PDF, 331 KB

english, 2009

41

The effects of incorporating 2,4-dithiouracil into uracil tetrad: a theoretical study

Huanjie Wang, Fancui Meng, Weiren Xu, Chengbu Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 255 KB

english, 2005

42

Theoretical and experimental study on the molecular recognition of adrenaline by supramolecular complexation with crown ethers

Tao Liu, Lingli Han, Zhangyu Yu, Dongju Zhang, Chengbu Liu

Journal:

Computers in Biology and Medicine

Year:

2012

Language:

english

File:

PDF, 444 KB

english, 2012

43

Theoretical Study for Pyridinium-Based Ionic Liquid 1-Ethylpyridinium Trifluoroacetate: Synthesis Mechanism, Electronic Structure, and Catalytic Reactivity

Zhu, Xueying, Cui, Peng, Zhang, Dongju, Liu, Chengbu

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.57 MB

english, 2011

44

Theoretical studies on the common catalytic mechanism of transketolase by using simplified models

Sheng, Xiang, Liu, Yongjun, Liu, Chengbu

Journal:

Journal of Molecular Graphics and Modelling

Year:

2013

Language:

english

File:

PDF, 956 KB

english, 2013

45

A Synthetic Route toward Well-Defined Stoichiometric Silica Fullerene and Nanotubes Based on Metastable Four-Membered Rings

Zhang,, Zhang, R. Q., Han, Zhe, Liu, Chengbu

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 356 KB

english, 2006

46

Mechanism of the sequential activation of two C–H bonds of a NHCN-methyl group on a triruthenium carbonyl cluster

Yan, Jing, Han, Zhe, Zhang, Dongju, Liu, Chengbu

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2015

Language:

english

File:

PDF, 1.12 MB

english, 2015

47

Bidirectional Electron-Transfer in Polypeptides with Various Secondary Structures

Han, Ping, Guo, Ruiyou, Wang, Yefei, Yao, Lishan, Liu, Chengbu

Journal:

Scientific Reports

Year:

2017

Language:

english

File:

PDF, 3.25 MB

english, 2017

48

3D-QSAR Studies on C24-Monoalkylated Vitamin D3 26,23-Lactones and their C2α-Modified Derivatives with Inhibitory Activity to Vitamin D Receptor

Jinhu Wang, Ke Tang, Qianqian Hou, Xueli Cheng, Lihua Dong, Yongjun Liu, Chengbu Liu

Journal:

Molecular Informatics

Year:

2010

Language:

english

File:

PDF, 633 KB

english, 2010

49

A revisit to proline-catalyzed aldol reaction: Interactions with acetone and catalytic mechanisms

Gang Yang, Zhiwei Yang, Lijun Zhou, Rongxiu Zhu, Chengbu Liu

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2010

Language:

english

File:

PDF, 1.15 MB

english, 2010

50

Theoretical study of silicon–oxygen–sulfur ionic oligomers and (n = 1–6)

Ruoxi Wang, Dongju Zhang, Bin Zheng, Zhongnan Qi, Chengbu Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 288 KB

english, 2006

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