Molecular Simulation, Volume 46, Issue 1 (2020)

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Molecular Simulation, Volume 46, Issue 1 (2020)

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Articles

Article
Structural evolution and ligand effects of (Au1L2)n, (Au2L3)n, and (Au3L4)n [n = 1–3, L = SCH3,P(CH3)2,PH2,Cl] clusters
Miaomiao Ma, Liren Liu, Hengjiang Zhu, Junzhe Lu & Guiping Tan
Pages: 1-8
Published online: 03 Nov 2019
AbstractforStructural evolution and ligand effects of (Au1L2)n, (Au2L3)n, and (Au3L4)n [n = 1–3, L = SCH3,P(CH3)2,PH2,Cl] clusters | Full Text | References | PDF (3.2 MB) | EPUB
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Article
Molecular docking and simulation analysis for elucidation of toxic effects of dicyclohexyl phthalate (DCHP) in glucocorticoid receptor-mediated adipogenesis
Neha Singh, Vikram Dalal & Pravindra Kumar
Pages: 9-21
Published online: 02 Sep 2019
AbstractforMolecular docking and simulation analysis for elucidation of toxic effects of dicyclohexyl phthalate (DCHP) in glucocorticoid receptor-mediated adipogenesis | Full Text | References | PDF (4.1 MB) | EPUB | Supplemental
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Article
Aromatic versus aliphatic thiols on Au(111) surface: a DFT exploration of adsorption registry and electronic structure
Yeliz Gurdal
Pages: 22-32
Published online: 10 Sep 2019
AbstractforAromatic versus aliphatic thiols on Au(111) surface: a DFT exploration of adsorption registry and electronic structure | Full Text | References | PDF (1.7 MB) | EPUB
  • 289 Views
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Article
Directed transport of liquid droplets on vibrating substrates with asymmetric corrugations and patterned wettability: a dissipative particle dynamics study
Xinran Geng, Xiaopeng Yu, Luyao Bao, Nikolai V. Priezjev & Yang Lu
Pages: 33-40
Published online: 20 Sep 2019
AbstractforDirected transport of liquid droplets on vibrating substrates with asymmetric corrugations and patterned wettability: a dissipative particle dynamics study | Full Text | References | PDF (1.5 MB) | EPUB
  • 349 Views
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Article
Exploring the effect of mono- and di-fluorinated triphenylamine-based molecules as electron donors for dye-sensitised solar cells
Ohoud S. Al-Qurashi, Nuha A. Wazzan & I. B. Obot
Pages: 41-53
Published online: 25 Sep 2019
AbstractforExploring the effect of mono- and di-fluorinated triphenylamine-based molecules as electron donors for dye-sensitised solar cells | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
  • 313 Views
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Article
Theoretical insights into sensing of hexavalent chromium on buckled and planar polymeric carbon nitride nanosheets of heptazine and triazine structures
Mohammad Ghashghaee, Mehdi Ghambarian & Zahra Azizi
Pages: 54-61
Published online: 07 Oct 2019
AbstractforTheoretical insights into sensing of hexavalent chromium on buckled and planar polymeric carbon nitride nanosheets of heptazine and triazine structures | Full Text | References | PDF (2.7 MB) | EPUB | Supplemental
  • 226 Views
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Article
Molecular dynamics and DFT study on the structure and dynamics of N-terminal domain HIV-1 capsid inhibitors
Collins U. Ibeji
Pages: 62-70
Published online: 10 Oct 2019
AbstractforMolecular dynamics and DFT study on the structure and dynamics of N-terminal domain HIV-1 capsid inhibitors | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
  • 201 Views
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Article
Molecular dynamics simulation of a lignite structure simplified model absorbing water
Zherui Chen, Hongxin Qiu, Zhixin Hong & Guanghui Wang
Pages: 71-81
Published online: 22 Oct 2019
AbstractforMolecular dynamics simulation of a lignite structure simplified model absorbing water | Full Text | References | PDF (2.8 MB) | EPUB
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