Volume 964; Issue 1-3

Computational and Theoretical Chemistry

Volume 964; Issue 1-3

1

Spectroscopic parameter and molecular constant investigations for low-lying electronic states of P2 molecule

Jin-Feng Sun, Jie-Min Wang, De-Heng Shi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 242 KB

english, 2011

2

Retrieval of interatomic separations of complex molecules by ultra-short laser pulses

Ngoc-Ty Nguyen, Van-Hoang Le

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 742 KB

english, 2011

3

Effect of nitrogen number on the metal binding selectivity of 12-membered macrocycles

Kai-Sheng Diao, Li-Juan Bai, Hai-Jun Wang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 853 KB

english, 2011

4

Theoretical description of cytotoxic potential of glycidamide, an epoxide metabolite of acrylamide

Kaliappan Muthukumar, Perumal Gurusamy, Sarkkarai Rajasingh, Chandran Karunakaran

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 308 KB

english, 2011

5

A computational study of the conformation of heterocyclic systems related to biphenyl

Ibon Alkorta, José Elguero

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 519 KB

english, 2011

6

The structure of mono- and di-amino derivatives of cyclohexane: Energetic and Natural Bond Orbital approaches

A.J. Lopes Jesus, Mário T.S. Rosado, J.S. Redinha

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 338 KB

english, 2011

7

Accurate three-dimensional intermolecular potential of the He–MgH complex

Xiaotao Xu, Mei Niu, Xia Chen, Xiaolong Hu, Wuying Huang, Eryin Feng

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 928 KB

english, 2011

8

Angle strain and conjugation in conformations of heptafulvenes

Ingo B. Aumüller, Jari Yli-Kauhaluoma

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.51 MB

english, 2011

9

Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n

Lei Feng, Yinghua Lu, Jun Kong, Zhongmin Su

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.64 MB

english, 2011

10

Mechanism of the phase transition in GaN under pressure up to 100 GPa

F. Saad Saoud, J.C. Plenet, L. Louail, D. Maouche

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 856 KB

english, 2011

11

Electron-transfer-coupled SN2 reaction mechanism in the gas phase

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 442 KB

english, 2011

12

Theoretical study on the mechanism of rearrangement reaction catalyzed by N5-carboxyaminoimidazole ribonucleotide mutase

Xue Li, Qing-Chuan Zheng, Ji-Long Zhang, Hong-Xing Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 977 KB

english, 2011

13

The effect of desolvation on nucleophilic halogenase activity

Eamonn F. Healy

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 532 KB

english, 2011

14

DFT-based thermodynamics of fenton reactions rejects the ‘pure’ aquacomplex models

I.I. Zakharov, K.Yu. Kudjukov, V.V. Bondar, N.F. Tyupalo, B.F. Minaev

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 560 KB

english, 2011

15

Modified enthalpies of formation for hydrocarbons from DFT and ab initio thermal energies

Ida Shafagh, Kevin J. Hughes, Mohamed Pourkashanian

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 218 KB

english, 2011

16

Theoretical investigations on the structure and relative stabilities of the tautomeric forms of 6-amino-5-nitrosouracil and violuric acid derivatives (PM3-COSMO calculation)

Nuria A. Illán-Cabeza, Antonio R. García-García, Miguel N. Moreno-Carretero

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 730 KB

english, 2011

17

DFT investigation of CO oxidation over Mg exchanged periodic zeolite models

Andrey A. Rybakov, Alexander V. Larin, Georgii M. Zhidomirov, Dmitrii N. Trubnikov, Daniel P. Vercauteren

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

18

Levels of theory modifications and their effects on 1JCH SSCCs calculations: A factorial design analysis

Wagner E. Richter, Thiago C. Rozada, Ernani A. Basso, Rodrigo M. Pontes, Gisele F. Gauze

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 509 KB

english, 2011

19

A theoretical study on structures, stabilities, and potential energy surfaces of planar BnP2 (n = 1–7)

Chunyan He, Jingling Shao, Rongwei Shi, Xiaolei Zhu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 2.21 MB

english, 2011

20

Proline- and thioproline-derived enamines: The theoretical study of torsional and ring-puckering conformations

Waraporn Parasuk, Vudhichai Parasuk

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

21

Aromaticity study on tria-, penta- and hepta-fulvene derivatives

Siamak Noorizadeh, Ehsan Shakerzadeh

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 330 KB

english, 2011

22

Ab initio simulations of the NMR spectra of β-alanine conformers

Jan Cz. Dobrowolski, Joanna E. Rode, Joanna Sadlej

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 500 KB

english, 2011

23

Conformational analysis and intramolecular interactions in 2-haloethanols and their methyl ethers

Felipe R. Souza, Matheus P. Freitas

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 672 KB

english, 2011

24

A computational study on the excited state properties of a cationic cyanine dye: TTBC

Sıla Karaca, Nuran Elmacı

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 981 KB

english, 2011

25

On the kinetic mechanism of the hydrogen and oxygen abstraction reactions of CH3S with HOO: A dual-level direct dynamics study

Yingying Liu, Wenliang Wang, Tianlei Zhang, Jia Cao, Weina Wang, Yue Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 812 KB

english, 2011

26

Computer simulation of diffusion of corrosive particle in corrosion inhibitor membrane

Song-Qing Hu, Ai-Ling Guo, You-Guo Yan, Xiao-Lin Jia, Yu-Feng Geng, Wen-Yue Guo

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 835 KB

english, 2011

27

Theoretical investigation on the reaction mechanism of aryl alcohols and p-Toluenesulfonylmethyl isocyanide catalyzed by InCl3

Lai-Cai Li, Xiao-Lan Wang, Wan-Fei Cai, An-Min Tian

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 728 KB

english, 2011

28

Prediction and characterization of the BeXY (X, Y = H, F, Cl, OH)–C6H6 complexes: Multicomponent nonbonded interactions

Qiang Zhao, Dacheng Feng, Youmin Sun, Jingcheng Hao

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 461 KB

english, 2011

29

Electronic and geometric properties of exohedral potassium-fullerenes

Franck Rabilloud

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 505 KB

english, 2011

30

Study of structures, energetics, IR spectra and 13C and 1H NMR chemical shifts of the conformations of isopropyl cation by ab initio calculations

Golam Rasul, Jonathan L. Chen, G.K. Surya Prakash, George A. Olah

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 896 KB

english, 2011

31

Substitutional doping of BN nanotube by transition metal: A density functional theory simulation

Xi-Mao Li, Wei Quan Tian, Qi Dong, Xu-Ri Huang, Chia-Chung Sun, Lei Jiang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.75 MB

english, 2011

32

Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis

Chao Liu, Jinbao Huang, Xiaolu Huang, Haojie Li, Zhi Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 577 KB

english, 2011

33

Theoretical investigation on proton transfer mechanism of hydrated melamine

Linlin Bai, Shihai Yan, Huiqing Ma, Siwei Bi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 3.18 MB

english, 2011

34

NBO analysis of polar and steric effect using the axial-equatorial equilibrium of cyclohexyl acetates as a probe

Kari Neuvonen, Helmi Neuvonen, Andreas Koch, Erich Kleinpeter

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 570 KB

english, 2011

35

DFT/TDDFT study on the excited-state hydrogen bonding dynamics of hydrogen-bonded complex formed by methyl cyanide and methanol

Hongfei Wang, Meishan Wang, Enfu Liu, Mingliang Xin, Chuanlu Yang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 350 KB

english, 2011

36

Retraction notice to “Determination of the electrode potentials for substituted 1,2-dihydroxybenzenes in aqueous solution: Theory and experiment” [J. Mol. Struct. (THEOCHEM) 774 (2006) 107–111]

Siavash Riahi, Mohamad Reza Ganjali, Abdolmajid Bayandori Moghaddam, Parviz Norouzi, Marjan Niasari

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 119 KB

english, 2011

37

Retraction notice to “Calculation of electrode potentials of 5-(1,3-dioxo-2-phenyl-indan-2-yl)-2,3-dihydroxy-benzoic acid, molecular structure and vibrational spectra: A combined experimental and computational study” [J. Mol. Struct. (THEOCHEM) 807 (2007) 137–145]

Siavash Riahi, Abdolmajid Bayandori Moghaddam, Mohamad Reza Ganjali, Parviz Norouzi, Maryam Latifi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 120 KB

english, 2011

38

Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water

Bo Long, Wei-jun Zhang, Xing-feng Tan, Zheng-wen Long, Yi-bo Wang, Da-sen Ren

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.37 MB

english, 2011

39

Perturbational crystal orbital theory in matrix form

Luis Rincón, Omar Quintanilla, Lissette Alarcon, Rafael Almeida

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 451 KB

english, 2011

40

Theoretical study of the low-lying electronic states of CCCF radical and its ions

Ming-Xing Song, Zeng-Xia Zhao, Wei Zhang, Fu-Quan Bai, Hong-Xing Zhang, Chia-Chung Sun

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 327 KB

english, 2011

41

Density functional calculations on adsorption of 2-methylheptylisonicotinate antitubercular drug onto functionalized carbon nanotube

Nabanita Saikia, Ramesh C. Deka

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 581 KB

english, 2011

42

DFT molecular orbital calculations of initial step in decomposition pathways of TNAZ and some of its derivatives with –F, –CN and –OCH3 groups

Mohsen Oftadeh, Masoud Hamadanian Khozani, Mahshid Radhoosh, Mohammad Hossein Keshavarz

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.13 MB

english, 2011

43

Density functional study of NO binding on small AgnPdm (n + m ⩽ 5) clusters

Shuang Zhao, YunLai Ren, YunLi Ren, JianJi Wang, WeiPing Yin

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 463 KB

english, 2011

44

Gas phase reactions of nitromethyl carbanion with CHCl3 and CCl4: A theoretical investigation

Tao Hong Li, Chuan Ming Wang, Shi Wen Yu, Xiao Guang Xie

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 628 KB

english, 2011

45

Thermodynamic and kinetic studies of hydroxyl radical reaction with bromine oxide using density functional theory

Mohamad Akbar Ali, B. Rajakumar

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 640 KB

english, 2011

46

Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)

Jian-Guo Zhang, Xiao-Qing Niu, Shao-wen Zhang, Tong-Lai Zhang, Hui-Sheng Huang, Zhou Zun-Ning

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 693 KB

english, 2011

47

Computational note on a G4 theoretical study of the small-ring geminanes tricyclo[3.1.1.01,4]heptane, tetracyclo[3.1.1.12,4.01,5]octane, and tetracyclo[3.2.12,4.02,5]nonane

Sierra Rayne, Kaya Forest

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 158 KB

english, 2011

48

Quantum-chemical studies of amide–iminol tautomerism for inhibitor of lactate dehydrogenase: Oxamic acid

Ewa D. Raczyńska, Małgorzata Hallmann, Kinga Duczmal

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 462 KB

english, 2011

49

Cationic noble gas hydrides-2: A theoretical investigation on HNgHNgH+ (Ng = Ar, Kr, Xe)

Stefano Borocci, Maria Giordani, Felice Grandinetti

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 681 KB

english, 2011

50

On the molecular and electronic structure of GaO4

Edet F. Archibong, Ponnadurai Ramasami

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 220 KB

english, 2011

51

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 40 KB

english, 2011