Volume 976; Issue 1-3

Computational and Theoretical Chemistry

Volume 976; Issue 1-3

1

DFT studies on the electronic properties of organometallic-polyoxomolybdate anions [Mo6O19−n](2−n)− (n = 1 or 2): Revealing bonding features of Cp∗–Mo

Jian-Ping Wang, Wei Guan, Li-Kai Yan, Zhong-Min Su

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 978 KB

english, 2011

2

Insight into the stability of molecular clusters from the information theory computations

Mohammad Solimannejad, Siamak Noorizadeh, Mahdi Aarabi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 176 KB

english, 2011

3

On accuracy of the 13C NMR chemical shift GIAO calculations of fullerene C60 derivatives at PBE/3ζ approach

Arthur R. Tulyabaev, Leonard M. Khalilov

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 880 KB

english, 2011

4

Affinity of aziridinium ion towards different nucleophiles: A density functional study

Nabajit Sarmah, Babul Neog, Pradip Kr. Bhattacharyya

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 327 KB

english, 2011

5

Understanding the agostic bonding for group 4 metal methylidene complexes: A DFT approach

Bing Xu, Qiang Wang, Xuefeng Wang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

6

Pi-electron delocalization in aza derivatives of naphthalene and indole

Afshan Mohajeri, Mozhgan Shahamirian

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 298 KB

english, 2011

7

Comprehensive computational study of gas-phase conformations of neutral, protonated and deprotonated glutamic acids

Lingbiao Meng, Zijing Lin

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 971 KB

english, 2011

8

Theory studies on pyrolysis mechanism of phenethyl phenyl ether

Xiaolu Huang, Chao Liu, Jinbao Huang, Haojie Li

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 706 KB

english, 2011

9

Effect of external electric field on aziridinium ion intermediate: A DFT study

Babul Neog, Nabajit Sarmah, Rahul Kar, Pradip Kr. Bhattacharyya

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.33 MB

english, 2011

10

Electronic structure, vibrational spectra and 1H NMR of halide ion (F−, Cl− and Br−) encapsulated bambus[6]uril from density functional theory

Vivekanand V. Gobre, Priyanka H. Dixit, Jayshree K. Khedkar, Shridhar P. Gejji

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

11

Free energy relationships via tautomerism in para-acetophenone derivatives

Hossein Tavakol

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 520 KB

english, 2011

12

Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)

Gang Sun, Hongli Li, Song Jiang, Xue Wang, Chang Liu, Qiang Fu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.21 MB

english, 2011

13

Is a Hm−1X (X = O, S, Se, m = 1; X = N, m = 2; X = C, m = 3) radical a better proton donor than HmX–H in hydrogen bonding?

Qing-Zhong Li, Hui Kou, Ran Li, Wen-Zuo Li, Jian-Bo Cheng

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 338 KB

english, 2011

14

Spectroscopic properties and vibrational levels for X2Σ+ and A2Π states of CS+ molecule: A multi-reference configuration interaction study

Li Wang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Wen-Wang Liu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 251 KB

english, 2011

15

A combined ab initio and Franck–Condon simulation study of the photodetachment spectrum of the anion

Chao Pan, Xiuyuan Liang, Ruijun Wang, Songtao Tao, Jun Liang, Zhifeng Cui

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 471 KB

english, 2011

16

A comparison of density functional theory (DFT) methods for estimating the singlet–triplet (S0–T1) excitation energies of benzene and polyacenes

Sierra Rayne, Kaya Forest

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 416 KB

english, 2011

17

Theoretical survey of the potential energy surface of Zr + acetone reaction

Yan-Xian Jin, Guo-Liang Dai, Jun-Yong Wu, Chuan-Feng Wang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

18

Jahn–Teller, pseudo Jahn–Teller, and Renner–Teller effects in systems with fractional charges

Natalia N. Gorinchoy, Iolanta I. Balan, Isaac B. Bersuker

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 545 KB

english, 2011

19

Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation

Y.W. Li, J.H. Yao, Z.G. Zou, J.W. Yang, S.R. Le

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 993 KB

english, 2011

20

Probing the electronic structures and properties of neutral and charged (n = 2–10) clusters using Gaussian-3 theory

Hongmei Ning, Hongwei Fan, Jucai Yang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

21

Probing interactions between uranyl ions and lipid membrane by molecular dynamics simulation

Ying-Wu Lin, Li-Fu Liao

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.20 MB

english, 2011

22

Computational outlook on the ribosome as an entropy trap

Hadieh Monajemi, Sharifuddin Mohd Zain, Wan Ahmad Tajuddin Wan Abdullah

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 645 KB

english, 2011

23

A first principles study of gas adsorption on charged CuBTC

Chenggang Zhou, Lujie Cao, Shihao Wei, Qiuju Zhang, Liang Chen

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.58 MB

english, 2011

24

Accurate prediction of experimental free energy of activation barriers for the aliphatic-Claisen rearrangement through DFT calculations

Timothy R. Ramadhar, Robert A. Batey

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.69 MB

english, 2011

25

Exploring stability of 32-atom gold–silver mixed clusters

Qing-Ming Deng, Li-Xia Zhao, Xiao-Juan Feng, Meng Zhang, Wen-Li Zhang, Bin Fang, You-Hua Luo

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.08 MB

english, 2011

26

UV spectroscopy and heats of formation of CF3C(O)SH and CF3C(O)SCF3: A theoretical investigation

Cristian Buendía-Atencio

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 578 KB

english, 2011

27

Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases

Andrea Alparone

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 273 KB

english, 2011

28

A theoretical study of boron tetrahalides: Structures and electron affinities

Daniel J. Goebbert

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 550 KB

english, 2011

29

Theoretical studies on the DNA-intercalator properties of Co(III) polypyridyl complexes

Ti-Fang Miao, Shuang Li, Lian-Cai Xu, Kang-Cheng Zheng

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 894 KB

english, 2011

30

Geometry of (E)-benzaldehyde phenylhydrazone in ethanol

Shih-I Lu, Na-Na Li, Li-Fang Liao

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 231 KB

english, 2011

31

First-principles study on substituted doping of BN nanotubes by transition metals V, Cr and Mn

You Xie, Jian-Min Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.82 MB

english, 2011

32

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 24 KB

english, 2011

33

Molecular structure and vibrational spectra of Benzophenone hydrazone molecule by density functional theory

Xiao-Hong Li, Xiao-Yang Gong, Xian-Zhou Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 215 KB

english, 2011

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