Molecular Simulation, Volume 48, Issue 7 (2022)

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Molecular Simulation, Volume 48, Issue 7 (2022)

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Article
Computational study of nanoscale mechanical properties of Fe–Cr–Ni alloy
Avik Kumar Mahata & Mohsen B. Kivy
Pages: 551-567
Published online: 09 Feb 2022
AbstractforComputational study of nanoscale mechanical properties of Fe–Cr–Ni alloy | Full Text | References | PDF (5 MB) | EPUB | Supplemental
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Article
The influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb–Sn liquid mixtures using molecular dynamics simulations
Seyed Alireza Etesami, Mohamed Laradji & Ebrahim Asadi
Pages: 568-573
Published online: 05 Feb 2022
AbstractforThe influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb–Sn liquid mixtures using molecular dynamics simulations | Full Text | References | PDF (1.3 MB) | EPUB
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Article
Potential detection of C2N2 gas by the pure, Al, and Cu-doped graphynes: a DFT study
Sagr Alamri, Ali A. Rajhi & M. Derakhshande
Pages: 574-583
Published online: 16 Feb 2022
AbstractforPotential detection of C2N2 gas by the pure, Al, and Cu-doped graphynes: a DFT study | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Article
D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis
R. Govindarasu, M. K. Subramanian, A. Arunkumar, P. M. Anbarasan & Mohd Shkir
Pages: 584-593
Published online: 16 Feb 2022
AbstractforD–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Dissipative particle dynamics simulation on phase behaviour of reduction-responsive polyprodrug amphiphile
Hongyu Guo
Pages: 594-601
Published online: 15 Feb 2022
AbstractforDissipative particle dynamics simulation on phase behaviour of reduction-responsive polyprodrug amphiphile | Full Text | References | PDF (4.3 MB) | EPUB
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Article
Insight into the structural, thermal and ion transport properties of solid and liquid Mg3N2: a model potential and NPT molecular dynamics simulation
Yenal Aydın, Seçkin D. Günay, Ünsal Akdere & Çetin Taşseven
Pages: 602-609
Published online: 18 Feb 2022
AbstractforInsight into the structural, thermal and ion transport properties of solid and liquid Mg3N2: a model potential and NPT molecular dynamics simulation | Full Text | References | PDF (1.9 MB) | EPUB
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Article
Rationalising the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization
Letícia Santos Braga, Daniel Henriques Soares Leal & Teodorico Castro Ramalho
Pages: 610-620
Published online: 18 Feb 2022
AbstractforRationalising the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization | Full Text | References | PDF (2.3 MB) | EPUB | Supplemental
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Article
High directional water transport graphene oxide biphilic stack
Mohammad Moulod & Saeed Moghaddam
Pages: 621-630
Published online: 28 Feb 2022
AbstractforHigh directional water transport graphene oxide biphilic stack | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association
G. Siva Kumar, M. Elizabeth Sobhia & Ketan Ghosh
Pages: 631-646
Published online: 23 Feb 2022
AbstractforBinding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand association | Full Text | References | PDF (4.3 MB) | EPUB | Supplemental
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