Volume 39; Issue 13

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Molecular Simulation
Volume 39; Issue 13

Molecular Simulation

Volume 39; Issue 13

1

A simple theoretical approach to the band gaps of conjugated polymers

Gong, Xiaohui, Lin, Baoping, Sun, Ying, Yang, Hong

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 415 KB

english, 2013

2

Study of thermodynamic properties of imidazolium-based ionic liquids and investigation of the alkyl chain length effect by molecular dynamics simulation

Yeganegi, Saeid, Sokhanvaran, Vahid, Soltanabadi, Azim

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 267 KB

english, 2013

3

Theoretical and NMR investigations on the conformations of ( − )-meptazinol hydrochloride in solution

Li, Wei, Xu, Li-li, Xie, Qiong, Chen, Yan, Lu, Mei-yan, Chao, Bo, Wang, Xing-hai, Tang, Yun, Qiu, Zhui-bai, Fu, Wei, Lau, Choiwan

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 165 KB

english, 2013

4

Benzene adsorption at the aqueous (0 1 1) α-quartz interface: is surface flexibility important?

Wright, Louise B., Freeman, Colin L., Walsh, Tiffany R.

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 380 KB

english, 2013

5

Structure and interactions in benzamide molecular crystals

Ectors, Philipp, Ectors, Dominique, Zahn, Dirk

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 217 KB

english, 2013

6

Molecular structure, vibrational spectra and first-order hyperpolarisability analysis of 2-amino-6-nitrobenzothiazole by DFT method

Sebastian, S., Sylvestre, S., Oudayakumar, K., Jayavarthanan, T., Karthikeyan, B., Sundaraganesan, N.

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 315 KB

english, 2013

7

Fluorescent probe solubilised in cetyltrimethylammonium bromide micelles by molecular dynamics simulation

Gao, Fengfeng, Yan, Hui, Yuan, Shiling

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 764 KB

english, 2013

8

Theoretical evaluation of inhibition performance of purine corrosion inhibitors

Yan, Youguo, Wang, Xiao, Zhang, Yang, Wang, Pan, Zhang, Jun

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 341 KB

english, 2013

9

Molecular-level simulations of chemical reaction equilibrium and diffusion in slit and cylindrical nanopores: model dimerisation reactions

Lísal, Martin, Předota, Milan, Brennan, John K.

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 924 KB

english, 2013

10

Transient tertiary structures in tau, an intrinsically disordered protein

Battisti, Anna, Ciasca, Gabriele, Tenenbaum, Alexander

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 609 KB

english, 2013

11

Erratum

Journal:

Molecular Simulation

Year:

2013

Language:

english

File:

PDF, 56 KB

english, 2013