Molecular Simulation, Volume 47, Issue 18 (2021)

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Molecular Simulation, Volume 47, Issue 18 (2021)

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Articles

Article
Molecular insight into the structure and dynamics of LiTf2N/deep eutectic solvent: an electrolyte for Li-ion batteries
Kishant Kumar, Anand Bharti & Rudra Kumar
Pages: 1477-1492
Published online: 04 Oct 2021
AbstractforMolecular insight into the structure and dynamics of LiTf2N/deep eutectic solvent: an electrolyte for Li-ion batteries | Full Text | References | PDF (4.7 MB) | EPUB | Supplemental
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Article
Thermo-mechanical properties of different structures of BC2N
Ahmet Emin Senturk
Pages: 1493-1501
Published online: 06 Oct 2021
AbstractforThermo-mechanical properties of different structures of BC2N | Full Text | References | PDF (2.3 MB) | EPUB
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Article
Thermophysical properties of liquid (U, Zr)O2 by molecular dynamics
Théo Beigbeder, Emeric Bourasseau & Michael Rushton
Pages: 1502-1508
Published online: 17 Oct 2021
AbstractforThermophysical properties of liquid (U, Zr)O2 by molecular dynamics | Full Text | References | PDF (1.1 MB) | EPUB
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Article
Reproducibility of atomistic friction computer experiments: a molecular dynamics simulation study
Simon Stephan, Maximilian Dyga, Iyad Alabd Alhafez, Johannes Lenhard, Herbert M. Urbassek & Hans Hasse
Pages: 1509-1521
Published online: 12 Oct 2021
AbstractforReproducibility of atomistic friction computer experiments: a molecular dynamics simulation study | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
Solubility analysis of nano particles, cellulose crystalline region and cellulose molecule, and the impact study of crystalline region on properties of cellulose insulating paper
Shengkun Wei, Xuelian Wu & Xu Li
Pages: 1522-1529
Published online: 14 Oct 2021
AbstractforSolubility analysis of nano particles, cellulose crystalline region and cellulose molecule, and the impact study of crystalline region on properties of cellulose insulating paper | Full Text | References | PDF (2.2 MB) | EPUB
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Article
Monte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr)
Merve Ayvaz Koroglu, Ozge Kurkcuoglu & Fethiye Aylin Sungur
Pages: 1530-1539
Published online: 21 Oct 2021
AbstractforMonte Carlo and Molecular Dynamics Simulations suggest controlled release of corticosteroids from mesoporous host MIL-101 (Cr) | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Article
Laser-assisted graphene layer exfoliation from graphite slab
Brahmanandam Javvaji, Ramakrishna Vasireddi, Xiaoying Zhuang, Debiprosad Roy Mahapatra & Timon Rabczuk
Pages: 1540-1548
Published online: 21 Oct 2021
AbstractforLaser-assisted graphene layer exfoliation from graphite slab | Full Text | References | PDF (2.5 MB) | EPUB
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Article
Static isotropic pressure induced ultra-wide band gap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: ab initio calculation
S. S. A. Gillani, Nisar Fatima, I. Zeba, M. Shakil, R. Kiran, M. B. Tahir, Muhammad Rizwan, Riaz Ahmad & A. Jawad
Pages: 1549-1557
Published online: 20 Oct 2021
AbstractforStatic isotropic pressure induced ultra-wide band gap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: ab initio calculation | Full Text | References | PDF (2.4 MB) | EPUB
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Article
A computational analysis of the binding free energies of apoptosis signal-regulating kinase 1 inhibitors from different chemotypes
Galyna P. Volynets, Larysa V. Pletnova, Vladislav M. Sapelkin, Oleksandr V. Savytskyi & Sergiy M. Yarmoluk
Pages: 1558-1568
Published online: 12 May 2021
AbstractforA computational analysis of the binding free energies of apoptosis signal-regulating kinase 1 inhibitors from different chemotypes | Full Text | References | PDF (16.6 MB) | EPUB | Supplemental
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