Volume 37; Issue 1

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Molecular Simulation
Volume 37; Issue 1

Molecular Simulation

Volume 37; Issue 1

1

DL_POLY_2 adaptations for solvation studies

Cazade, P.-A., Bordat, P., Baraille, I., Brown, R., Smith, W., Todorov, I.T.

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 1.38 MB

english, 2011

2

Resonance frequency distribution of cantilevered (5,5)(10,10) double-walled carbon nanotube with different intertube lengths

Kang, Jeong Won, Kwon, Oh Kuen, Hwang, Ho Jung, Jiang, Qing

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 227 KB

english, 2011

3

A QSAR study for 2-(4-aminophenyl)benzothiazoles: using DFT optimisation of geometry of molecules

Hilal, Rifaat, Elroby, Shabaan A.K.

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 174 KB

english, 2011

4

Solvent and substituent effects on the electronic structures of triazoles: computational study

Shibl, Mohamed F., Elroby, Shabaan A.K., Hilal, Rifaat H.

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 156 KB

english, 2011

5

A molecular dynamics study of nano-bubble surface tension

Rezaei Nejad, H., Ghassemi, M., Mirnouri Langroudi, S.M., Shahabi, A.

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 357 KB

english, 2011

6

Artificial neural network-based QSPR study on absorption maxima of organic dyes for dye-sensitised solar cells

Xu, Jie, Zhang, Hui, Wang, Lei, Liang, Guijie, Wang, Luoxin, Shen, Xiaolin

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 177 KB

english, 2011

7

2D autocorrelation modelling of the anti-HIV HEPT analogues using multiple linear regression approaches

Najafi, Amir, Sobhan Ardakani, Soheil

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 170 KB

english, 2011

8

Molecular docking-based 3D-QSAR studies of pyrrolo[3,4-c]pyrazole derivatives as Aurora-A inhibitors

He, G., Qiu, M.H., Li, R., Song, X.R., Zheng, X., Shi, J.Y., Xu, G.B., Han, J., Yu, L.T., Yang, S.Y., Chen, L.J., Wei, Y.Q.

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 556 KB

english, 2011

9

Topological modelling of the hydrogen bond network of water cluster and proton hopping in a hydrated polyelectrolyte membrane

Hatakeyama, Masaomi, Kinjo, Tomoyuki, Hyodo, Shi-aki

Journal:

Molecular Simulation

Year:

2011

Language:

english

File:

PDF, 211 KB

english, 2011