Molecular Simulation, Volume 46, Issue 13 (2020)

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Molecular Simulation, Volume 46, Issue 13 (2020)

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Articles

Article
Decomposition mechanism of HCOOH on Pt/WC(0001) surfaces: a density functional theory study
Jinhua Zhang & Yuanbin She
Pages: 947-956
Published online: 26 Jul 2020
AbstractforDecomposition mechanism of HCOOH on Pt/WC(0001) surfaces: a density functional theory study | Full Text | References | PDF (2.1 MB) | EPUB | Supplemental
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Article
Molecular dynamics simulation on structure evolution of silica glass in nano-cutting at high temperature
Changlin Liu, Jianning Chu, Xiao Chen, Junfeng Xiao & Jianfeng Xu
Pages: 957-965
Published online: 28 Jul 2020
AbstractforMolecular dynamics simulation on structure evolution of silica glass in nano-cutting at high temperature | Full Text | References | PDF (2.1 MB) | EPUB
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Article
An atomistic perspective into the fracture behaviour of Fe-bicrystal
Sayed Saeed Pezeshki, Mohammad Silani, Mohammad Saeed Talaei & Saeed Ziaei-Rad
Pages: 966-974
Published online: 23 Jul 2020
AbstractforAn atomistic perspective into the fracture behaviour of Fe-bicrystal | Full Text | References | PDF (2.6 MB) | EPUB
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Article
Computational binding study with α7 nicotinic acetylcholine receptor of Anvylic-3288: an allosteric modulator
Ankit Ganeshpurkar, Ravi Singh, Devendra Kumar, Divya, Shalini Shivhare, Ashok Kumar & Sushil Kumar Singh
Pages: 975-986
Published online: 27 Jul 2020
AbstractforComputational binding study with α7 nicotinic acetylcholine receptor of Anvylic-3288: an allosteric modulator | Full Text | References | PDF (3.5 MB) | EPUB | Supplemental
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Article
Electronic and optical properties of biphenylene under pressure: first-principles calculations
Qinglin Wang & Qinghua Zhou
Pages: 987-993
Published online: 02 Aug 2020
AbstractforElectronic and optical properties of biphenylene under pressure: first-principles calculations | Full Text | References | PDF (1.1 MB) | EPUB
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Article
Modelling and structural investigation of a new DNA Origami based flexible bio-nano joint
Sadegh Dastorani, Maryam Mogheiseh, Reza Hasanzadeh Ghasemi & Reza Soheilifard
Pages: 994-1003
Published online: 26 Jul 2020
AbstractforModelling and structural investigation of a new DNA Origami based flexible bio-nano joint | Full Text | References | PDF (3.8 MB) | EPUB
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Article
Optical properties enhancement of buckled Bismuthene in mid-infrared region: a theoretical first-principle study
Zhenlu Sun, Hongwei Chu, Shengzhi Zhao, Guiqiu Li & Dechun Li
Pages: 1004-1010
Published online: 26 Jul 2020
AbstractforOptical properties enhancement of buckled Bismuthene in mid-infrared region: a theoretical first-principle study | Full Text | References | PDF (2 MB) | EPUB
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Article
A molecular dynamics simulation framework for predicting noise in solid-state nanopores
Onkar Patil, D. Manikandan & Vishal V. R. Nandigana
Pages: 1011-1016
Published online: 04 Aug 2020
AbstractforA molecular dynamics simulation framework for predicting noise in solid-state nanopores | Full Text | References | PDF (1.6 MB) | EPUB | Supplemental
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Article
Effect of increasing the number of amino groups in the solubility of Copolysiloxanes using dissipative particle dynamics
Amanda Tzorín, Ana L. Zamarripa, Armando Gama Goicochea & Javier Vallejo-Montesinos
Pages: 1017-1036
Published online: 05 Aug 2020
AbstractforEffect of increasing the number of amino groups in the solubility of Copolysiloxanes using dissipative particle dynamics | Full Text | References | PDF (6.7 MB) | EPUB
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