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Volume 43; Issue 7
Main
Molecular Simulation
Volume 43; Issue 7
Molecular Simulation
Volume 43; Issue 7
1
Molecular dynamics simulation of the atomistic monolayer structures of N-acyl amino acid-based surfactants
Wu, Rongliang
,
Qiu, Xinlong
,
Shi, Yiqin
,
Deng, Manli
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 1.65 MB
Your tags:
english, 2017
2
Hydrophilicity effect on CO 2 /CH 4 separation using carbon nanotube membranes: insights from molecular simulation
Cao, Wei
,
Lu, Linghong
,
Zhou, Musen
,
Tow, Garrett M.
,
Huang, Liangliang
,
Yang, Tingting
,
Lu, Xiaohua
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 1.79 MB
Your tags:
english, 2017
3
Computer simulation of conductive linear sulfur chains confined in carbon nanotubes
Addington, Cody K.
,
Mansell, J. Matthew
,
Gubbins, Keith E.
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 3.59 MB
Your tags:
english, 2017
4
Blocking effect of benzene-like fluid transport in nanoscale block-pores
Hu, Yaofeng
,
Yu, Xiaochen
,
Tao, Jiabo
,
Liu, Yu
,
Zhao, Shuangliang
,
Liu, Honglai
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 1.62 MB
Your tags:
english, 2017
5
On accuracy of predicting densities and solubility parameters of polymers using atomistic simulations
Wu, Liang
,
Chen, Long
,
Sun, Huai
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 1.16 MB
Your tags:
english, 2017
6
Impact of high-pressure processing on diffusion in polyethylene based on molecular dynamics simulation
Lu, Wan-qiu
,
Lu, Li-xin
,
Tang, Ya-li
,
Yuan, Long
,
Pan, Liao
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 4.90 MB
Your tags:
english, 2017
7
Exploration of potential RSK2 inhibitors by pharmacophore modelling, structure-based 3D-QSAR, molecular docking study and molecular dynamics simulation
Zhu, Xiaohong
,
Zhou, Lu
,
Zhong, Liangliang
,
Dai, Duoqian
,
Hong, Meiyuan
,
You, Rong
,
Wang, Taijin
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 2.98 MB
Your tags:
english, 2017
8
Assessment of dispersion correction methods within density functional theory for energetic materials
Fan, Jun-Yu
,
Zheng, Zhao-Yang
,
Su, Yan
,
Zhao, Ji-Jun
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 1.34 MB
Your tags:
english, 2017
9
Energy gaps of graphene clusters: the first-principles calculations based on high-throughput screening
Qu, Liang
,
Liu, Zhaoqing
,
Yang, Xiaobao
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 1.52 MB
Your tags:
english, 2017
10
Reactivity of 5-carboxycytosine toward addition and hydrogen abstraction by ·OH in acetonitrile: a computational study
Jin, Lingxia
,
Lv, Mengdan
,
Wei, Yawen
,
Lu, Jiufu
,
Min, Suotian
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 2.15 MB
Your tags:
english, 2017
11
Preface
Quirke, Nick
,
Jiang, Chang
Journal:
Molecular Simulation
Year:
2017
Language:
english
File:
PDF, 388 KB
Your tags:
english, 2017
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