Volume 966; Issue 1-3

Computational and Theoretical Chemistry

Volume 966; Issue 1-3

1

Comparative study of the electrostatic potential of perfect and defective single-walled carbon nanotubes

Dong-Lai Wang, Hong-Liang Xu, Yang-Yang Hu, Zhong-Min Su

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 3.57 MB

english, 2011

2

Aromaticity of the planar quadrilateral CN2O2− dianion in the MCN2O− (M = Li, Na, K, Rb, and Cs) and MCN2O (M = Be, Mg, Ca, Sr, and Ba) clusters

Biao Jin, Qiao Jin, Wen Guo Xu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 584 KB

english, 2011

3

Quantum chemical study of structures, electronic spectrum, and nonlinear optical properties of polynuclear lithium compounds

Chunsheng Qin, Yanling Si, Guochun Yang, Zhongmin Su

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 746 KB

english, 2011

4

Electronic properties and dipole polarizability of thiophene and thiophenol derivatives via density functional theory

M. Oftadeh, S. Naseh, M. Hamadanian

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 602 KB

english, 2011

5

Assessment of dynamic properties of water around a monovalent ion: A classical molecular dynamics simulation study

Ikuo Kurisaki, Takuya Takahashi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 566 KB

english, 2011

6

Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines

A. Ebrahimi, S.M. Habibi-Khorasani, M. Jahantab

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 422 KB

english, 2011

7

Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone

Ala’a H. Al-Muhtaseb, Mohammednoor Altarawneh

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 636 KB

english, 2011

8

Spectroscopic constants and molecular properties of , A2Πu, and D2Πg electronic states of the ion

Deheng Shi, Wei Xing, Jinfeng Sun, Zunlue Zhu, Yufang Liu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 275 KB

english, 2011

9

Basis set effects on the prediction accuracy of relative acidity constants of primary and secondary amines

R. Behjatmanesh-Ardakani, A. Ebady, M.A. Karimi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.15 MB

english, 2011

10

Comparison between the two different forms of iron(IV)-oxo porphyrin and the effects of neutral axial ligand on their catalysis: A theoretical study

Yong Sun, Xingbang Hu, Haoran Li, Abraham F. Jalbout

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 899 KB

english, 2011

11

Predicting organic thin-film transistor carrier type from single molecule calculations

Adam V. Subhas, Jennifer Whealdon, Joshua Schrier

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 370 KB

english, 2011

12

Structural, thermodynamic and electronic properties of Gallium(III) complexes with acetylacetone and Curcuminoidic core

Enrico Benassi, Ferdinando Spagnolo

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 482 KB

english, 2011

13

Water clustering in the presence of a CO2 molecule

C.N. Ramachandran, Eli Ruckenstein

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 821 KB

english, 2011

14

Are extended structures based on building block viable?

Shahin Sowlati Hashjin

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 705 KB

english, 2011

15

Electronic structure and bonding characters of the two lowest states of copper, silver, and gold monocarbides

Zhongjun Li, Jing Zhang, Damin Meng, Yuanqin Yu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 522 KB

english, 2011

16

High-efficiency storage of lithium with single-walled carbon nanotubes

Li-Xia Tian, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 2.60 MB

english, 2011

17

Does electron density in bond critical point reflect the formal charge distribution in H-bridges? The case of charge-assisted hydrogen bonds (CAHBs)

Barbara Bankiewicz, Marcin Palusiak

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 703 KB

english, 2011

18

Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest

Pedro J. Silva, Maria João Ramos

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 216 KB

english, 2011

19

Theoretical study of beryllium structures analogous to crown ethers

Maria Esther Sanchez-Castro, Mario Sanchez-Vazquez

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 909 KB

english, 2011

20

Metal encapsulation mediated planar to three dimensional structural transformation in Au-clusters: The venus flytrap effect

A. Nijamudheen, Deepthi Jose, Ayan Datta

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 761 KB

english, 2011

21

Prediction of a stable free standing nitrogen oligomer

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 311 KB

english, 2011

22

Study of aggregate formation of caffeine in water by molecular dynamics simulation

Rangana Sanjeewa, Samantha Weerasinghe

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.62 MB

english, 2011

23

Theoretical study on electronic properties and pressure-induced phase transition in β-CdP2

ShiQuan Feng, XinLu Cheng

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 605 KB

english, 2011

24

Molecular electrostatic potentials in Cucurbit[n]uril (n = 13–16) hosts

Swarada R. Peerannawar, Vivekanand V. Gobre, Shridhar P. Gejji

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

25

A QM/MM study on the last two steps of the catalytic cycle of acetohydroxyacid synthase

Gonzalo Jaña, Verónica Jiménez, Jordi Villà-Freixa, Xavier Prat-Resina, Eduardo Delgado, Joel B. Alderete

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.77 MB

english, 2011

26

Hydrogen bond interactions in hydrated acetylsalicylic acid

M. Karthika, K. Senthilkumar, R. Kanakaraju

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

27

Quantum mechanical modeling of a tripodal [2]rotaxane and its binding to TiO2

Choongkeun Lee, Gloria Maeng, Hae-Won Kim, Karl Sohlberg

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 846 KB

english, 2011

28

Genetic algorithm density functional theory study of crown ether–dibenzylammonium [2]pseudorotaxanes

Marco Klipfel, Céline Réthoré, Thierry Muller, Stefan Bräse, Wim Klopper

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 820 KB

english, 2011

29

Theoretical studies of the solvent effect on conformational equilibria and atomic charges for isolated and hydrogen-bonded dimethoxy thiadiazoles

Peter I. Nagy, Frederick R. Tejada, Yong-Wah Kim, William S. Messer Jr.

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 354 KB

english, 2011

30

A DFT study on the mechanisms of tungsten-catalyzed Baeyer–Villiger reaction using hydrogen peroxide as oxidant

Peng Jin, Lu Zhu, Donghui Wei, Mingsheng Tang, Xiangyu Wang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 675 KB

english, 2011

31

Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges

Ignacy Cukrowski, Chérif F. Matta

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 333 KB

english, 2011

32

Evaluation of polarizable continuum model for the prediction of vibrational frequencies of biomimetic molecules in solution

Yves Bouteiller, Jean-Christophe Poully, Gilles Grégoire

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 279 KB

english, 2011

33

On the stabilization of the sulfate dianion by sulfur dioxide in the gas phase. Theoretical studies on structure and stability of SnO2n+2 anions, n = 1–4

Justin Chan, Friedrich Grein

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 938 KB

english, 2011

34

Solvent effects on the antioxidant activity of 3,4-dihydroxyphenylpyruvic acid : DFT and TD-DFT studies

J.J. Fifen, M. Nsangou, Z. Dhaouadi, O. Motapon, N. Jaidane

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.19 MB

english, 2011

35

Heats of formation and hydrogenation of fused bicyclic benzene isomers: The use of Ring Conserving Isodesmic Reactions

Xavier Lories, Jacques Vandooren, Daniel Peeters

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 615 KB

english, 2011

36

A computational insight into the photophysics of a potent UV absorber Tinuvin P: Critical evaluation of the role of charge transfer interaction and topological properties of the intramolecular hydrogen bonding

Bijan Kumar Paul, Nikhil Guchhait

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

37

Understanding the NN bond cleavage and the electrostatic properties of isoniazid drug molecule via theoretical charge density study

Gnanasekaran Rajalakshmi, Balu Devipriya, Azhagesan Renuga Parameswari, Arputharaj David Stephen, Poomani Kumaradhas

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 826 KB

english, 2011

38

Estimations of activation and enthalpies of reaction for HONO elimination from C2–C4 mononitroalkanes: A theoretical study

Grigorii M. Khrapkovskii, Alexander G. Shamov, Roman V. Tsyshevsky, Denis V. Chachkov, Daniil L. Egorov, Ilia V. Aristov

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 296 KB

english, 2011

39

Retraction notice to “Density-functional theory studies on electrode potentials and electronic structure of (E)-3-(4,5-dihydroxy-2-tosylphenyl) acrylic acid as a new caffeic acid derivative: Experimental and theoretical” [J. Mol. Struct. (THEOCHEM) 814 (2007) 131–139]

Siavash Riahi, Abdolmajid Bayandori Moghaddam, Parviz Norouzi, Mohammad Reza Ganjali

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 121 KB

english, 2011

40

Retraction notice to “Molecular parameterization and determination of the electrode potentials of anticoagulant derivatives: Electrochemical and quantum chemical study” [J. Mol. Struct. (THEOCHEM) 850 (2008) 48–54]

Siavash Riahi, Farhang Jalali Farahani, Abdolmajid Bayandori Moghaddam, Mohammad Reza Ganjali, Parviz Norouzi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 121 KB

english, 2011

41

Retraction notice to “Determination of the theoretical and experimental electrochemical standard potentials of (o)-diphenols” [J. Mol. Struct. (THEOCHEM) 896 (2009) 63–68]

Siavash Riahi, Abdolmajid Bayandori Moghaddam, Mohammad Reza Ganjali, Parviz Norouzi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 121 KB

english, 2011

42

Molecular design and theoretical study of one- and two-photon absorption properties for trinaphthylamine-centered pseudo octupolar molecules

Zhao-Di Yang, Guiling Zhang, Ji-Kang Feng, Ai-Min Ren

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 485 KB

english, 2011

43

Regulating function of alkali metal on the strength of OH⋯O hydrogen bond in phenol–water complex: Weak to strong and strong to weak

Xiulin An, Bo Jing, Qingzhong Li

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 421 KB

english, 2011

44

Pesticide interaction with environmentally important cations: A theoretical study of atrazine

Fabienne Bessac, Sophie Hoyau

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.33 MB

english, 2011

45

Ab initio and DFT computational studies on molecular conformations and strength of the intramolecular hydrogen bond in different conformers of 3-amino-2-iminomethyl acryl aldehyde

Heidar Raissi, Mehdi Yoosefian, Fariba Mollania, Farzaneh Farzad, Ali Reza Nowroozi, Danial loghmaninejad

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 528 KB

english, 2011

46

Optical and magneto-optical properties of SWCNT crystal

M. Yaghobi, M. Yuonesi

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 785 KB

english, 2011

47

The role of proximity orientation in intramolecular proton transfer reactions

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.21 MB

english, 2011

48

Density-functional study of the sign preference of the binding of 1-propanol to tungsten oxide seed particles

Kai Ruusuvuori, Theo Kurtén, Ismael K. Ortega, Ville Loukonen, Martta Toivola, Markku Kulmala, Hanna Vehkamäki

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 589 KB

english, 2011

49

Theoretical study on the reaction of PH+ with H2O

Hongbo Xu, Huiling Liu, Jianchao Song, Yan Li, Yuhong Yang, Hao Tang, Xuri Huang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 758 KB

english, 2011

50

A theoretical study of the conformation, basicity and NMR properties of 2,2′-, 3,3′- and 4,4′-bipyridines and their conjugated acids

Ibon Alkorta, José Elguero, Christian Roussel

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 553 KB

english, 2011

51

DFT study on the one-electron reduction of CF3X (X = Cl, Br, I) molecules

Anna Ignaczak, Bożena Łaszczych

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

52

A DFT study of two-state reactivity on the reaction of N2O with Sc+ in the gas phase

Jian-Hui Zhang, Guo-Yong Feng, Yong-Cheng Wang, Xiao-Ming Wu

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 724 KB

english, 2011

53

Theoretical mechanisms of the superoxide radical anion catalyzed by the nickel superoxide dismutase

Qingli Wang, Dezhan Chen, Xuewei Liu, Lifeng Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 887 KB

english, 2011

54

DFT study of geometrical and vibrational features of small amino acids with polar side chains in hydrated media: L-Threonine and L-Serine

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 433 KB

english, 2011

55

A DFT investigation of the effects of doped Pb atoms on Pdn clusters (13 ⩽ n ⩽ 116)

Lu Wei, Xiaoqian Yao, Xiao Tian, Meijuan Cao, Wenkai Chen, Yuanbin She, Suojiang Zhang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.75 MB

english, 2011

56

DFT studies on Meisenheimer rearrangement

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

57

Editorial Board

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 40 KB

english, 2011

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