Volume 32; Issue 8

Journal of Computational Chemistry

Volume 32; Issue 8

1

Testing the ONIOM G2R3 model against donor–acceptor dissociation energies of group 13–15 complexes: Accuracy comparable to CCSD(T)/aug-CC-pVTZ at a fraction of the resource cost

Thomas M. Gilbert

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 111 KB

english, 2011

2

Vibrational spectral signatures of peptide secondary structures: N-methylation and side chain hydrogen bond in cyclosporin A

Zheng-Wang Qu, Hui Zhu, Volkhard May

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 6.76 MB

english, 2011

3

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

Joshua A. Plumley, J. J. Dannenberg

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 107 KB

english, 2011

4

Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO

Slawomir Berski, Zdzislaw Latajka, Agnieszka J. Gordon

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 2.42 MB

english, 2011

5

Conformational searching using a population-based incremental learning algorithm

Stephen M. Long, Tran T. Tran, Peter Adams, Paul Darwen, Mark L. Smythe

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 262 KB

english, 2011

6

The shape of gaseous n-butylbenzene: Assessment of computational methods and comparison with experiments

Stéphanie Halbert, Carine Clavaguéra, Guy Bouchoux

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 768 KB

english, 2011

7

A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

Dieter Ghillemijn, Patrick Bultinck, Dimitri Van Neck, Paul W. Ayers

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 177 KB

english, 2011

8

Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs)

Thanisorn Yakhanthip, Siriporn Jungsuttiwong, Supawadee Namuangruk, Nawee Kungwan, Vinich Promarak, Taweesak Sudyoadsuk, Palita Kochpradist

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.76 MB

english, 2011

9

Extensive theoretical study on electronically excited states and predissociation mechanisms of sulfur monoxide including spin–orbit coupling

Le Yu, Wensheng Bian

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 296 KB

english, 2011

10

Fast construction of assembly trees for molecular graphs

Svetlana Artemova, Sergei Grudinin, Stephane Redon

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 518 KB

english, 2011

11

The ring current model of the pentaprismane molecule

Stefano Pelloni, Raphaël Carion, Vincent Liégeois, Paolo Lazzeretti

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 2.39 MB

english, 2011

12

Predicting protein folding rates using the concept of Chou's pseudo amino acid composition

Jianxiu Guo, Nini Rao, Guangxiong Liu, Yong Yang, Gang Wang

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 123 KB

english, 2011

13

Pharmacophore alignment search tool: Influence of scoring systems on text-based similarity searching

Volker HÄhnke, Gisbert Schneider

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 512 KB

english, 2011

14

Pharmacophore alignment search tool: Influence of the third dimension on text-based similarity searching

Volker Hähnke, Alexander Klenner, Friedrich Rippmann, Gisbert Schneider

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

15

Franck–Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsCl employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl2

Daniel K. W. Mok, Edmond P. F. Lee, Foo-Tim Chau, John M. Dyke

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 571 KB

english, 2011

16

Specific interactions between lactose repressor protein and DNA affected by ligand binding: Ab initio molecular orbital calculations

Tatsuya Ohyama, Masato Hayakawa, Shin Nishikawa, Noriyuki Kurita

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

17

Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions

Yao-Yuan Chuang, Sheng-Min Chen

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 324 KB

english, 2011

18

Reply to the comment by Sheppard and Henkelman on the nudged elastic band method

Wolfgang Quapp, Josep Maria Bofill

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 47 KB

english, 2011

19

Protein side chain modeling with orientation-dependent atomic force fields derived by series expansions

Shide Liang, Yaoqi Zhou, Nick Grishin, Daron M. Standley

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 210 KB

english, 2011

20

Paths to which the nudged elastic band converges

Daniel Sheppard, Graeme Henkelman

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 149 KB

english, 2011

21

Can the transition from tunneling to hopping in molecular junctions be predicted by theoretical calculation?

Hongmei Liu, Zhenzhen Zhao, Nan Wang, Cui Yu, Jianwei Zhao

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

22

New ab initio potential energy surfaces for both the ground (X̃1A′) and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl

Sen Lin, Daiqian Xie

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.29 MB

english, 2011

23

Optimization of a molecular mechanics force field for type-II polyoxometalates focussing on electrostatic interactions: A case study

Blandine Courcot, Adam J. Bridgeman

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 120 KB

english, 2011

24

Force fields for metallic clusters and nanoparticles

Nicole Legenski, Chenggang Zhou, Qingfan Zhang, Bo Han, Jinping Wu, Liang Chen, Hansong Cheng, Robert C. Forrey

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 654 KB

english, 2011

25

Modeling the electron density kernels

Paweł Szarek, Ludwik Komorowski

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 280 KB

english, 2011

26

Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol

Mohammednoor Altarawneh, Ala'A H. Al-Muhtaseb, Bogdan Z. Dlugogorski, Eric M. Kennedy, John C. Mackie

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 381 KB

english, 2011

27

Structural, electronic, bonding, and elastic properties of NH3BH3: A density functional study

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

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 493 KB

english, 2011

28

A challenging system: Free energy prediction for factor Xa

Hannes G. Wallnoefer, Klaus R. Liedl, Thomas Fox

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 960 KB

english, 2011

29

The finite-size effect on the transport properties in edge-modified graphene nanoribbon-based molecular devices

Zongling Ding, Jun Jiang, Huaizhong Xing, Haibo Shu, Yan Huang, Xiaoshuang Chen, Wei Lu

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 441 KB

english, 2011

30

Isomers and isomerization reactions of four nitro derivatives of methane

Chaoyang Zhang, Xiaolin Wang, Mingfei Zhou

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 890 KB

english, 2011