Molecular Simulation, Volume 47, Issue 10-11 (2021)

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Molecular Simulation, Volume 47, Issue 10-11 (2021)

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Recent Developments in Molecular Simulation; Guest Editor: Jerome Delhommelle

Guest Editorial

Editorial
Recent developments in molecular simulation
Jerome Delhommelle
Page: 785
Published online: 13 Jul 2021
CitationforRecent developments in molecular simulation | Full Text | PDF (181.6 KB) | EPUB
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Articles

Article
A review of advancements in coarse-grained molecular dynamics simulations
Soumil Y. Joshi & Sanket A. Deshmukh
Pages: 786-803
Published online: 11 Oct 2020
AbstractforA review of advancements in coarse-grained molecular dynamics simulations | Full Text | References | PDF (2 MB) | EPUB | Supplemental
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Article
Recent advances in the continuous fractional component Monte Carlo methodology
A. Rahbari, R. Hens, M. Ramdin, O. A. Moultos, D. Dubbeldam & T. J. H. Vlugt
Pages: 804-823
Published online: 16 Oct 2020
AbstractforRecent advances in the continuous fractional component Monte Carlo methodology | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
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Article
Review of the Frenkel–Ladd technique for computing free energies of crystalline solids
Ravi Kumar Reddy Addula, Shivanand Kumar Veesam & Sudeep N. Punnathanam
Pages: 824-830
Published online: 15 Jun 2020
AbstractforReview of the Frenkel–Ladd technique for computing free energies of crystalline solids | Full Text | References | PDF (597.1 KB) | EPUB
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Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
Alper T. Celebi, Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt & Othonas A. Moultos
Pages: 831-845
Published online: 01 Sep 2020
AbstractforFinite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far | Full Text | References | PDF (2.9 MB) | EPUB
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Article
On industrial applications of molecular simulations
Ivo Nezbeda & Jiří Škvára
Pages: 846-856
Published online: 06 Oct 2020
AbstractforOn industrial applications of molecular simulations | Full Text | References | PDF (2.1 MB) | EPUB
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Article
Machine learning and descriptor selection for the computational discovery of metal-organic frameworks
Krishnendu Mukherjee & Yamil J. Colón
Pages: 857-877
Published online: 29 Apr 2021
AbstractforMachine learning and descriptor selection for the computational discovery of metal-organic frameworks | Full Text | References | PDF (4.3 MB) | EPUB
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Article
Lithium and sodium ion binding in nanostructured carbon composites
Dayton G. Kizzire, Alexander M. Richter, David P. Harper & David J. Keffer
Pages: 878-887
Published online: 11 Aug 2020
AbstractforLithium and sodium ion binding in nanostructured carbon composites | Full Text | References | PDF (2.8 MB) | EPUB
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A review on the relaxation dynamics analysis of unentangled polymers with different structures
Chi Pui Jeremy Wong & Phillip Choi
Pages: 888-899
Published online: 07 Sep 2020
AbstractforA review on the relaxation dynamics analysis of unentangled polymers with different structures | Full Text | References | PDF (1.1 MB) | EPUB
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Article
Melting of alkane nanocrystals: towards a representation of polyethylene
Azar Shamloo, Denis Rodrigue & Armand Soldera
Pages: 900-904
Published online: 26 Jul 2020
AbstractforMelting of alkane nanocrystals: towards a representation of polyethylene | Full Text | References | PDF (813.2 KB) | EPUB | Supplemental
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Article
Fast transport of water in carbon nanotubes: a review of current accomplishments and challenges
Alan Sam, Remco Hartkamp, Sridhar Kumar Kannam, Jeetu S. Babu, Sarith P. Sathian, Peter J. Daivis & B. D. Todd
Pages: 905-924
Published online: 28 Jun 2020
AbstractforFast transport of water in carbon nanotubes: a review of current accomplishments and challenges | Full Text | References | PDF (4.2 MB) | EPUB
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A review of recent advances in computational and experimental analysis of first adsorbed water layer on solid substrate
Guobing Zhou & Liangliang Huang
Pages: 925-941
Published online: 30 Jun 2020
AbstractforA review of recent advances in computational and experimental analysis of first adsorbed water layer on solid substrate | Full Text | References | PDF (3.6 MB) | EPUB
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Article
Exploring rotation-translation coupling for a confined asymmetric rotor using molecular dynamics simulations: the case of the water molecule trapped inside a rare gas matrix
Clément Wespiser, Patrick Ayotte & Armand Soldera
Pages: 942-949
Published online: 19 Aug 2020
AbstractforExploring rotation-translation coupling for a confined asymmetric rotor using molecular dynamics simulations: the case of the water molecule trapped inside a rare gas matrix | Full Text | References | PDF (978.1 KB) | EPUB | Supplemental
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