Molecular Simulation, Volume 48, Issue 15 (2022)

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Molecular Simulation, Volume 48, Issue 15 (2022)

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Articles

Article
DFT simulation of barrier heights, infrared and Raman spectra, and investigation of vibrational characteristics of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide and its N-methyl variant
K. Srishailam, K. Ramaiah, K. Laxma Reddy, B. Venkatram Reddy & G. Ramana Rao
Pages: 1315-1329
Published online: 13 Jun 2022
AbstractforDFT simulation of barrier heights, infrared and Raman spectra, and investigation of vibrational characteristics of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide and its N-methyl variant | Full Text | References | PDF (2.2 MB) | EPUB | Supplemental
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Article
Molecular dynamics modelling of amorphisation induced change in the mechanical properties of β-Li2TiO3
Deepak Ranjan Sahoo & Narasimhan Swaminathan
Pages: 1330-1342
Published online: 16 Jun 2022
AbstractforMolecular dynamics modelling of amorphisation induced change in the mechanical properties of β-Li2TiO3 | Full Text | References | PDF (3.6 MB) | EPUB
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Article
Development of coarse-grained potential of silica species
Inderdip Shere, Sai Adapa & Ateeque Malani
Pages: 1343-1355
Published online: 22 Jun 2022
AbstractforDevelopment of coarse-grained potential of silica species | Full Text | References | PDF (2.9 MB) | EPUB | Supplemental
  • 316 Views
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Article
Molecular dynamics simulation of bubble nucleation in hydrophilic nanochannels by surface heating
Manish Gupta & Shalabh C. Maroo
Pages: 1356-1361
Published online: 05 Jul 2022
AbstractforMolecular dynamics simulation of bubble nucleation in hydrophilic nanochannels by surface heating | Full Text | References | PDF (1.3 MB) | EPUB | Supplemental
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Article
Phonon modes involved in triggering threshold phenomenon characterising sliding-velocity dependence of wearless nanofriction
Keiji Hayashi
Pages: 1362-1368
Published online: 29 Jun 2022
AbstractforPhonon modes involved in triggering threshold phenomenon characterising sliding-velocity dependence of wearless nanofriction | Full Text | References | PDF (1.9 MB) | EPUB
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Article
Interference mechanism of cations on transport of lithium and magnesium inside COF nanofiltration membranes
Decai Liao, Zhaoqin Xu, Mingjie Wei & Yong Wang
Pages: 1369-1377
Published online: 01 Jul 2022
AbstractforInterference mechanism of cations on transport of lithium and magnesium inside COF nanofiltration membranes | Full Text | References | PDF (1.5 MB) | EPUB | Supplemental
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Article
Nano-CaCO3 enhances PVA fiber-matrix interfacial properties: an experimental and molecular dynamics study
Feng Yong, Li Yuan, Zhao Chen, Qin Dajing, Wang Chao & Wang PeiYan
Pages: 1378-1392
Published online: 29 Jun 2022
AbstractforNano-CaCO3 enhances PVA fiber-matrix interfacial properties: an experimental and molecular dynamics study | Full Text | References | PDF (4.9 MB) | EPUB
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Article
Improved cutoff functions for short-range potentials and the Wolf summation
Martin H. Müser
Pages: 1393-1401
Published online: 07 Jul 2022
AbstractforImproved cutoff functions for short-range potentials and the Wolf summation | Full Text | References | PDF (1.6 MB) | EPUB
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Open Access
Article
Investigation of structural properties of Mg-doped twisted bilayer graphene for phosphine gas detection
Hossein Rakhshbahar & Ebrahim Mohammadi-Manesh
Pages: 1402-1410
Published online: 03 Jul 2022
AbstractforInvestigation of structural properties of Mg-doped twisted bilayer graphene for phosphine gas detection | Full Text | References | PDF (2.2 MB) | EPUB
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