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1

A new method for the derivation of exact vibration-rotational kinetic energy operator in internal coordinates

Guangju Chen, Ruozhuang Liu

Journal:

Science China Chemistry

Year:

1997

Language:

english

File:

PDF, 347 KB

english, 1997

2

Hexa- and Octacoordinate Carbon in Hydrocarbon Cages: Theoretical Design and Characterization

Yang Wang, Yuanhe Huang, Ruozhuang Liu

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 344 KB

english, 2006

3

Effect of S Replacement on the Mechanism of Unimolecular Reactions for Ground-state Thioacetic Acid: A Theoretical Study

Aimei LU, Ming KE, Wanjian DING, Ruozhuang LIU

Journal:

Chinese Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 323 KB

english, 2009

4

Theoretical study on the dynamic properties and state-selected rate constants of the reaction CH(4Σ−)+H2→CH2(3B1)+H

Ruozhuang Liu, Siyu Ma, Zonghe Li

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 577 KB

english, 1994

5

Structural and electronic properties of carbon nanowires made of linear carbon chains enclosed inside zigzag carbon nanotubes

Yang Wang, Yuanhe Huang, Baohua Yang, Ruozhuang Liu

Journal:

Year:

2006

Language:

english

File:

PDF, 363 KB

english, 2006

6

Crystal orbital study on carbon chains encapsulated in armchair carbon nanotubes with various diameters

Yang Wang, Yuanhe Huang, Baohua Yang, Ruozhuang Liu

Journal:

Year:

2008

Language:

english

File:

PDF, 818 KB

english, 2008

7

Squeezing carbon dimers into the smallest fullerenes: DFT prediction of new carbon clusters containing double hypercoordinate carbons

Yang Wang, Yuanhe Huang, Ruozhuang Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 241 KB

english, 2006

8

Structures and stabilities of C36-rings

Yuxue Li, Yuanhe Huang, Shixuan Du, Ruozhuang Liu

Journal:

Year:

2002

Language:

english

File:

PDF, 536 KB

english, 2002

9

Transition states for inversion and retention of configuration channels in the reactions of alkyl and silyl fluorides with a water molecule

Igor S. Ignatyev, Xiaoynan Fu, Ruozhuang Liu

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 131 KB

english, 2000

10

Structures and stabilities of C60-rings

Yuxue Li, Yuanhe Huang, Shixuan Du, Ruozhuang Liu

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 437 KB

english, 2001

11

Theoretical investigation of the self-assembly of cyclo[(-β3-HGly)4-]

Hongwei Tan, Wenwen Qu, Guangju Chen, Ruozhuang Liu

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 161 KB

english, 2003

12

Theoretical studies on one-dimensional fullerenes C36 polymers

Yuanhe Huang, Yuanmei Chen, Ruozhuang Liu

Journal:

Journal of Physics and Chemistry of Solids

Year:

2000

Language:

english

File:

PDF, 185 KB

english, 2000

13

THEORETICAL STUDY ON INTERMOLECULAR COUPLING IN A ONE-DIMENSIONAL C60 POLYMER

Yuanhe Huang, Guangju Chen, Ruozhuang Liu

Journal:

Journal of Physics and Chemistry of Solids

Year:

1998

Language:

english

File:

PDF, 86 KB

english, 1998

14

Deformation Potential Approach to the Estimation of the Peierls Phase Transition Temperature

Hongqun Zhang, Yuanhe Huang, Ruozhuang Liu

Journal:

physica status solidi (b)

Year:

1993

Language:

english

File:

PDF, 243 KB

english, 1993

15

Electronic and magnetic properties of (tetrakis(2-pyridylmethyl)- ethylenediamine)iron(II) perchlorate. A comparison of different computational methods

Guangju Chen, Ruozhuang Liu, I. Silaghi-Dumitrescu, G. Espinosa-Perez, A. Zentella-Dehesa, F. Lara-Ochoa

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 287 KB

english, 2001

16

The self-assembled of cyclic D,L-α-peptide systems: Insights into the structure and energetics

Wenwen Qu, Hongwei Tan, Guangju Chen, Ruozhuang Liu

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 435 KB

english, 2010

17

Quantum-chemical study of electrophilic addition reaction of iodine to ethylene

Jin Suqian (S. Q. Jin), Liu Ruozhuang (R. Z. Liu)

Journal:

International Journal of Quantum Chemistry

Year:

1984

Language:

english

File:

PDF, 323 KB

english, 1984

18

Theoretical study of dynamical properties on reaction path in molecular internal coordinates

Zonghe Li, Hong Xu, Xianzhong Xu, Xiaoyan Cao, Ruozhuang Liu

Journal:

Science China Chemistry

Year:

1999

Language:

english

File:

PDF, 370 KB

english, 1999

19

Theoretical calculation of rate constants for the thermal isomerization from 1, 2-butadiene to 1, 3-butadiene

Yan Wang, Wenlin Feng, Ming Lei, Ruozhuang Liu

Journal:

Science China Chemistry

Year:

1998

Language:

english

File:

PDF, 286 KB

english, 1998

20

Electronic structures and infrared spectra of C120O2, C120OS and C120S2

Shixuan Du, Yuanhe Huang, Yuxue Li, Ruozhuang Liu

Journal:

Chinese Science Bulletin

Year:

2001

Language:

english

File:

PDF, 116 KB

english, 2001

21

Molecular basis for antifreeze activity difference of two insect antifreeze protein isoforms

YanXia Zhou, HongWei Tan, ZuoYin Yang, ZongChao Jia, RuoZhuang Liu, GuangJu Chen

Journal:

Science China Chemistry

Year:

2007

Language:

english

File:

PDF, 1.85 MB

english, 2007

22

A multi-dimensional microcanonical Monte Carlo study of S0→ T1intersystem crossing of isocyanic acid

Feng Zhang, WeiHai Fang, Yi Luo, RuoZhuang Liu

Journal:

Science China Chemistry

Year:

2009

Language:

english

File:

PDF, 1.16 MB

english, 2009

23

Molecular and quantum mechanical studies on the monomer recognition of a highly-regular β-helical antifreeze protein

Zuoyin Yang, Zongchao Jia, Ruozhuang Liu, Guangju Chen

Journal:

Science China Chemistry

Year:

2004

Language:

english

File:

PDF, 180 KB

english, 2004

24

Structure and electronic properties of nitrogen-containing carbon nanotubes

Yuanhe Huang, Jipeng Gao, Ruozhuang Liu

Journal:

Synthetic Metals

Year:

2000

Language:

english

File:

PDF, 209 KB

english, 2000

25

Theoretical studies on one-dimensional polymers constructed from D2d C36 molecules

Shixuan Du, Yuanhe Huang, Ruozhuang Liu

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 287 KB

english, 2003

26

Analysis of Ice-Binding Sites in Fish Type II Antifreeze Protein by Quantum Mechanics

Cheng, Yuhua, Yang, Zuoyin, Tan, Hongwei, Liu, Ruozhuang, Chen, Guangju, Jia, Zongchao

Journal:

Biophysical Journal

Year:

2002

Language:

english

File:

PDF, 356 KB

english, 2002

27

Computational Study on the Function of Water within a β-Helix Antifreeze Protein Dimer and in the Process of Ice-Protein Binding

Yang, Zuoyin, Zhou, Yanxia, Liu, Kai, Cheng, Yuhua, Liu, Ruozhuang, Chen, Guangju, Jia, Zongchao

Journal:

Biophysical Journal

Year:

2003

Language:

english

File:

PDF, 467 KB

english, 2003

28

Implementation of a microcanonical variational transition state theory for direct dynamics calculations of rate constants

Yan Wang, Ying Qian, Wenlin Feng, Ruozhuang Liu

Journal:

Science China Chemistry

Year:

2003

Language:

english

File:

PDF, 111 KB

english, 2003

29

Systematic Size Study of an Insect Antifreeze Protein and Its Interaction with Ice

Liu, Kai, Jia, Zongchao, Chen, Guangju, Tung, Chenho, Liu, Ruozhuang

Journal:

Biophysical Journal

Year:

2005

Language:

english

File:

PDF, 287 KB

english, 2005

30

Octacoordinate Carbons Encaged Inside Carborane Clusters: A Density Functional Theory Investigation

Wang, Yang, Huang, Yuanhe, Yin, Bing, Yang, Baohua, Liu, Ruozhuang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.56 MB

english, 2008

31

Stabilities and Electronic Properties of Two-Dimensional C 36 Crystals

Du, Shixuan, Huang, Yuanhe, Li, Yuxue, Liu, Ruozhuang

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 156 KB

english, 2002

32

The Role of Charge Transfer in the Hydrogen Bond Cooperative Effect of cis - N -Methylformamide Oligomers

Tan, Hongwei, Qu, Wenwen, Chen, Guangju, Liu, Ruozhuang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 170 KB

english, 2005

33

Theoretical Studies of Monomer and Dimer of Cyclo[(− l -Phe 1 - d -Ala 2 −) n ] and Cyclo[(− l -Phe 1 - d - MeN -Ala 2 −) n ] ( n = 3−6)

Chen, Guangju, Su, Shujun, Liu, Ruozhuang

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 95 KB

english, 2002

34

Theoretical studies of a novel photo-switchable self-organized peptide system

Qu, Wenwen, Tan, Hongwei, Chen, Guangju, Liu, Ruozhuang

Journal:

Physical Chemistry Chemical Physics

Year:

2003

Language:

english

File:

PDF, 212 KB

english, 2003

35

Photodissociation of formic acid

Su, Hongmei, He, Yong, Kong, Fanao, Fang, Weihai, Liu, Ruozhuang

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 363 KB

english, 2000