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1

Theoretical study of metallofullerenes M@C32

Menghai Lin, Ying-Nan Chiu, Shan-Tao Lai, Jimei Xiao, Manzheng Fu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 858 KB

english, 1998

2

Dehydrogenation reactivities of bimetallic species (M = Pt, Rh) with different spin multiplicities toward NH3 in the gas phase: A density functional theory study

Jian Chen, Fei Xia, Zexing Cao, Menghai Lin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 794 KB

english, 2007

3

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase

Xin Zhang, Ruibo Wu, Lingchun Song, Yuchun Lin, Menghai Lin, Zexing Cao, Wei Wu, Yirong Mo

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 802 KB

english, 2009

4

Electronic structures of octahedral cluster halides of transition metals [M6X8]n+, [M6X12]n+ and their interstitial compounds [M6X12Z]

Menghai Lin, Qianer Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1991

Language:

english

File:

PDF, 612 KB

english, 1991

5

Structure and stability of binary transition-metal clusters (NbCo)[sub n] (n≤5): A relativistic density-functional study

Wang, Xian, Cao, Zexing, Lu, Xin, Lin, Menghai, Zhang, Qianer

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.33 MB

english, 2005

6

Ab initio calculation on fullerene C 32 and Its Derivative

Lin, Menghai, Chiu, Ying-Nan, Lai, Shan-Tao, Xiao, Jimei, Fu, Man-Zheng

Journal:

Fullerene Science and Technology

Year:

1997

Language:

english

File:

PDF, 478 KB

english, 1997

7

Efficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressions

Wei Wu, Anan Wu, Yirong Mo, Menghai Lin, Qianer Zhang

Journal:

International Journal of Quantum Chemistry

Year:

1998

Language:

english

File:

PDF, 184 KB

english, 1998

8

A theoretical exploration of the interaction of adsorptive molecules with the ZnS clusters

TingTing Huang, Kai Tan, MengHai Lin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 594 KB

english, 2007

9

Theoretical study of medium-sized clusters of (Al2O3)n – From single cage to core–shell cage

YongBing Gu, Qiang Di, MengHai Lin, Kai Tan

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 956 KB

english, 2012

10

Orbital deletion procedure and its applications

Yirong Mo, Menghai Lin, Wei Wu, Qianer Zhang, Paul von Ragué Schleyer

Journal:

Science China Chemistry

Year:

1999

Language:

english

File:

PDF, 536 KB

english, 1999

11

Theoretical Study of Decachlorocorannulene and its Congeners C20X10 and C20Z5

Lin, Menghai, Wang, Yuhuang, Huang, Weijie, Huang, Rongbin, Zheng, Lansun

Journal:

Fullerene Science and Technology

Year:

1998

Language:

english

File:

PDF, 416 KB

english, 1998

12

Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH 2 ) (X = O, NH, CH 2 , S, and Se)

Mo, Yirong, Schleyer, Paul von Ragué, Wu, Wei, Lin, Menghai, Zhang, Qianer, Gao, Jiali

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 158 KB

english, 2003

13

Surface binding on II–VI semiconductor nanoparticles: A theoretical study

YongBing Gu, Kai Tan, MengHai Lin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 542 KB

english, 2010

14

Structures, stabilities and properties of hollow (Al2O3)n clusters (n=10, 12, 16, 18, 24 and 33): Studied with density functional theory

Gu, YongBing, Xu, NaiXiao, Lin, MengHai, Tan, Kai

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

15

BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF σ/π INTERACTIONS IN METAL-CARBONYL BONDING

NAKASHIMA, KAZUHITO, ZHANG, XIN, XIANG, MINGLI, LIN, YUCHUN, LIN, MENGHAI, MO, YIRONG

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 1.10 MB

english, 2008

16

Theoretical study for exohydrogenates of small fullerenes C28∼C40

Menghai Lin, Ying-Nan Chiu, Jimei Xiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 319 KB

english, 1999

17

The structures of fullerene C40 and its derivatives

Jimei Xiao, Menghai Lin, Ying-Nan Chiu, Manzheng Fu, Shan-Tao Lai, N.N. Li

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 414 KB

english, 1998

18

The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory

Yirong Mo, Wei Wu, Lingchun Song, Menghai Lin, Qianer Zhang, Jiali Gao

Journal:

Angewandte Chemie International Edition

Year:

2004

Language:

english

File:

PDF, 124 KB

english, 2004

19

Hyperpolarizabilities of Chelidamic Acid Complexes Mm(C7H3O5N)n (MCu, Ag): Theoretical Analysis

Xin Zhang, Guowei Zhou, Kai Tan, Guocong Zhou, Menghai Lin, Qianer Zhang

Journal:

Chinese Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 363 KB

english, 2009

20

The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory

Yirong Mo, Wei Wu, Lingchun Song, Menghai Lin, Qianer Zhang, Jiali Gao

Journal:

Angewandte Chemie

Year:

2004

Language:

english

File:

PDF, 122 KB

english, 2004

21

Studies of Solvation Free Energies of Methylammoniums and Irregular Basicity Ordering of Methylamines in Aqueous Solution by a Combined Discrete-Continuum Model

Cao, Zhiji, Lin, Menghai, Zhang, Qianer, Mo, Yirong

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 74 KB

english, 2004

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