Molecular Simulation, Volume 47, Issue 15 (2021)

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Molecular Simulation, Volume 47, Issue 15 (2021)

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Articles

Article
Structural dynamics of Rhipicephalus microplus serpin-3
Prapasiri Pongprayoon, Paitoon Kaewhom, Sarawan Kaewmongkol, Eukote Suwan, Roger W. Stich, Benjamaporn Wiriya & Sathaporn Jittapalapong
Pages: 1209-1216
Published online: 04 Aug 2021
AbstractforStructural dynamics of Rhipicephalus microplus serpin-3 | Full Text | References | PDF (2.8 MB) | EPUB | Supplemental
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Article
Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised orbital locator) of 3-Ethoxy Salicilaldehyde
B. Queen Sheeba, M. Sony Michael Mary, M. Amalanathan & C. Besky Job
Pages: 1217-1233
Published online: 21 Aug 2021
AbstractforStructural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron localisation function, localised orbital locator) of 3-Ethoxy Salicilaldehyde | Full Text | References | PDF (3.2 MB) | EPUB
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Article
Analysis of the thermal rectification in silicon structure with triangular holes
Jia Chen & Xiaobing Zhang
Pages: 1234-1240
Published online: 14 Aug 2021
AbstractforAnalysis of the thermal rectification in silicon structure with triangular holes | Full Text | References | PDF (2.6 MB) | EPUB
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Article
Influence mechanism of Nano-Fe2O3 on amorphous carbon graphitisation in molecular view via ReaxFF MD simulation
Zihan You, Jin Xiao, Qiuyun Mao, Shengchao Ye & Qifan Zhong
Pages: 1241-1249
Published online: 17 Aug 2021
AbstractforInfluence mechanism of Nano-Fe2O3 on amorphous carbon graphitisation in molecular view via ReaxFF MD simulation | Full Text | References | PDF (3.5 MB) | EPUB
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Article
Effect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses
N. Amigo
Pages: 1250-1257
Published online: 23 Aug 2021
AbstractforEffect of the atomic construction and preparation procedure on the deformation behaviour of CuZr metallic glasses | Full Text | References | PDF (1.9 MB) | EPUB | Supplemental
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Article
Revealing the role of hydrogen bonding in polyurea with multiscale simulations
Tianze Zheng, Yao Zhang, Jiaxin Shi, Jun Xu & Baohua Guo
Pages: 1258-1272
Published online: 24 Aug 2021
AbstractforRevealing the role of hydrogen bonding in polyurea with multiscale simulations | Full Text | References | PDF (3.8 MB) | EPUB | Supplemental
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Article
Molecular simulation of adsorption thermodynamics and dynamics behavior of GOs at air-water interface
Shuyin Gu, Kai Chen, Yezhi Jin & Xiaoning Yang
Pages: 1273-1281
Published online: 19 Aug 2021
AbstractforMolecular simulation of adsorption thermodynamics and dynamics behavior of GOs at air-water interface | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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Article
Reactive molecular dynamics simulation in the early stage of naphthalene carbonisation
Haiyang Yang, Lixin Wang, Han Zhou, Hao Song, Chunlu Wang, Qiang Ren & Qiming Fan
Pages: 1282-1289
Published online: 19 Aug 2021
AbstractforReactive molecular dynamics simulation in the early stage of naphthalene carbonisation | Full Text | References | PDF (2.1 MB) | EPUB
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Article
Influence of chain stiffness on semiflexible polymer melts in two dimensions via molecular dynamics simulation
Jun Mo Kim
Pages: 1290-1298
Published online: 29 Aug 2021
AbstractforInfluence of chain stiffness on semiflexible polymer melts in two dimensions via molecular dynamics simulation | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
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