Volume 963; Issue 2-3

Computational and Theoretical Chemistry

Volume 963; Issue 2-3

1

The aromaticity of substituted diazanaphthalenes

Selçuk Gümüş

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 219 KB

english, 2011

2

Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand

Yong Yang, Fu-Quan Bai, Hong-Xing Zhang, Xin Zhou, Chia-Chung Sun

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 643 KB

english, 2011

3

The interaction between D3h–C74 and fluorine

Ce Hao, Hongjiang Li, Lijuan Guo, Shenmin Li, Jieshan Qiu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 714 KB

english, 2011

4

Low-valent alkaline-earth metals in all-metal dinuclear metallocenes M2(η5-E5)2 (M = Be, Mg, Ca; E = Sb, Bi)

Congzhi Wang, Nan Li, Yu Xia, Xiuhui Zhang, Maofa Ge, Yan Liu, Qianshu Li

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 595 KB

english, 2011

5

Theoretical analysis on alkaline hydrolysis mechanisms of N-(2-methoxyphenyl) benzamide

Yifan Jin, Yanyan Zhu, Mingsheng Tang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 713 KB

english, 2011

6

Comparison of electronic and magnetic properties of Fe, Co and Ni nanowires encapsulated in beryllium oxygen nanotubes

Jian-Min Zhang, Xiao-Chen Wang, Yan Zhang, Ke-Wei Xu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.52 MB

english, 2011

7

Predicting heats of explosion of nitrate esters through their NBO charges and 15N NMR chemical shifts on the nitro groups

Samuel P. Hernández-Rivera, Ricardo Infante-Castillo

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 273 KB

english, 2011

8

Computational interpretation of the stereoselectivity for a dirhodium tetracarboxylate-catalyzed amidation reaction

Xufeng Lin, Jian Sun, Yanyan Xi, Bo Pang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 635 KB

english, 2011

9

Stereodynamics study of the C(3P) + OH(X2Π) → CO(X1Σ+) + H(2S) reaction using a quasiclassical trajectory method

Yijue Ding, Ying Shi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 818 KB

english, 2011

10

Theoretical study on structures, binding energies and vibrational spectra of M+(H2O)2Ar (M = Cu, Ag, Au)

XiuDan Song, YongFang Zhao, GuoHua Zhang, PingXia Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 219 KB

english, 2011

11

A theoretical study of boron-doped aluminum phosphide nanotubes

Maryam Mirzaei, Mahmoud Mirzaei

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 333 KB

english, 2011

12

Effects of the self-interaction error in Kohn–Sham calculations: A DFT + U case study on penta-aqua uranyl(VI)

Raghunathan Ramakrishnan, Alexei V. Matveev, Notker Rösch

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 359 KB

english, 2011

13

Quantum control study of ultrafast isotope-selective vibrational excitations of the cesium iodide (CsI) molecule

Yuzuru Kurosaki, Keiichi Yokoyama, Atsushi Yokoyama

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.52 MB

english, 2011

14

Double bond isomerization of butene catalyzed by 1-ethyl-3-methyl-imidazolium chloride: Concerted or stepwise mechanism?

Liangxu Xie, Dongju Zhang, Xuejiao Liu, Xi Zhang, Panpan Duan

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 543 KB

english, 2011

15

Products and mechanism of the Cl-initiated atmospheric oxidation of furan: A theoretical study

Weichao Zhang, Benni Du

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.78 MB

english, 2011

16

Rate coefficients of the reactions of isopentane with H and CH3 radicals: Quantum mechanical approach

Xin Hong, Hongyan Sun, Chung K. Law

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.09 MB

english, 2011

17

Theoretical studies on the OH-initiated photodegradation mechanism of dicofol

Xiaohua Ren, Youmin Sun, Li Zhu, Zhaojie Cui

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 697 KB

english, 2011

18

Quantum chemical studies on beryllium hydride oligomers

Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, G. Vaitheeswaran

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

19

Similarity analysis of the conformational potential energy surface of n-pentane

Gyula Tasi, Balázs Nagy, Gergely Matisz, Tamás S. Tasi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 764 KB

english, 2011

20

The electronic structure and dipole moment of charybdotoxin, a scorpion venom peptide with K+ channel blocking activity

Fabio Pichierri

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

21

A DFT study of the structural units in SBA-15 mesoporous molecular sieve

Zhongxue Wang, Daxi Wang, Zhen Zhao, Yu Chen, Jie Lan

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.50 MB

english, 2011

22

Theoretical study on the RXeXeR′ species

Guoqun Liu, Hui Li, Xianxi Zhang, Wangxi Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 612 KB

english, 2011

23

Competition and cooperativity between hydrogen bond and halogen bond in HNC⋯(HOBr)n and (HNC)n⋯HOBr (n = 1 and 2) systems

Bo Jing, Qingzhong Li, Ran Li, Baoan Gong, Zhenbo Liu, Wenzuo Li, Jianbo Cheng, Jiazhong Sun

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 660 KB

english, 2011

24

Quantum-chemical investigation on some C28H20 and C36H24 isomers composed of hexaprismane cages

Zhen Wang, Jing Zhang, Zhonghong Cao

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 499 KB

english, 2011

25

Theoretical study of NO adsorption on neutral, anionic and cationic Ag8 clusters

Vitaly E. Matulis, Dennis M. Palagin, Aliaksei S. Mazheika, Oleg A. Ivashkevich

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 790 KB

english, 2011

26

Analyzing Kemp’s amide cleavage: A model for amidase enzymes

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 690 KB

english, 2011

27

Carbon-rich C9Sin (n = 1–5) clusters from ab initio calculations

Qiu-Xia Li, Wen-Cai Lu, Qing-Jun Zang, Li-Zhen Zhao, C.Z. Wang, K.M. Ho

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 766 KB

english, 2011

28

Investigation of the binding specificity of Erbin-PDZ affinity clamp by molecular dynamics simulations

Shulin Zhuang, Weiping Liu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 810 KB

english, 2011

29

The mechanism of glucose conversion to 5-hydroxymethylfurfural catalyzed by metal chlorides in ionic liquid: A theoretical study

Jing Guan, Quan Cao, Xingcui Guo, Xindong Mu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.35 MB

english, 2011

30

Ab initio study of AunIr (n = 1–8) clusters

Ji-Xian Yang, Jian-Jun Guo, Dong Die

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 485 KB

english, 2011

31

A MP2 and CCSD(T) theoretical investigation on the weak dihydrogen-bonded interactions between HBBH (1Δg) and HM (M = Li, Na, K, BeH, MgH or CaH)

Ai-qin Yao, Fu-de Ren

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 419 KB

english, 2011

32

Computational studies on Schiff-base formation: Implications for the catalytic mechanism of porphobilinogen synthase

Edvin Erdtman, Eric A.C. Bushnell, James W. Gauld, Leif A. Eriksson

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.61 MB

english, 2011

33

Variational transition-state theory study of the D− + H2 → HD + H− reaction and the H− + D2 → HD + D− reaction

Hongchao Luo, Ying Wu, Liping Ju

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 368 KB

english, 2011

34

Deprotonation studies of Cu+–guanine and Cu2+–guanine complexes by theoretical investigation

Dianxiang Xing, Xuejie Tan, Xuebing Jiang, Bing Wang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 718 KB

english, 2011

35

Theoretical investigation of thermal activation of methane by [Pd(H)(OH)]+

Hongqiang Liu, Zhiyuan Geng, Yongcheng Wang, Xiuhong Wang, Jianhua Wu, Jing Zhou

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 507 KB

english, 2011

36

DFT study of radicals formed in 2-thiothymine single crystals at 77 K: 1- and 2-molecule models revised

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 558 KB

english, 2011

37

Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide

Vladimír Sládek, Vladimír Lukeš, Martin Breza, Michal Ilčin

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.18 MB

english, 2011

38

Theoretical study on structures and properties of lantern-like compounds derived from ammonia borane

Lining He, Congjie Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 904 KB

english, 2011

39

Electronic structure computational study of H and Mu addition to CS double bonds

Takanori Kobayashi, Kanekazu Seki, Tomokazu Tanaka, Toshiyuki Takayanagi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 707 KB

english, 2011

40

Aromaticity of topological isomers of cyclazines and their [14] to [18] annulenes

Hossein Fallah-Bagher-Shaidaei, Reza Farkhonde, Leila Ghalandari Navideh

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

41

OH⋯S intramolecular hydrogen bond in thiomalonaldehyde derivatives; a quantum chemical study

A. Nowroozi, H. Roohi, H. Hajiabadi, H. Raissi, E. Khalilinia, M. Najafi Birgan

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 989 KB

english, 2011

42

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 40 KB

english, 2011

43

Water assisted dehalogenation of thionyl halides in the presence of water molecules

Chi Shun Yeung, Xiangguo Guan, David Lee Phillips

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.76 MB

english, 2011

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