Molecular Simulation, Volume 48, Issue 3 (2022)

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Molecular Simulation, Volume 48, Issue 3 (2022)

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Articles

Article
Effect of oxygen-containing functional groups of layered graphene oxide membrane on the removal of amoxicillin: a molecular dynamics study
P. Rajasekhar reddy, Abhijit Gogoi & K. Anki Reddy
Pages: 185-196
Published online: 30 Nov 2021
AbstractforEffect of oxygen-containing functional groups of layered graphene oxide membrane on the removal of amoxicillin: a molecular dynamics study | Full Text | References | PDF (3 MB) | EPUB
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Article
A synergistic multitargeted of BET and HDAC: an intra-molecular mechanism of communication in treatment of Waldenström macroglobulinemia
Ghazi Elamin, Aimen Aljoundi & Mahmoud E.S. Soliman
Pages: 197-208
Published online: 24 Nov 2021
AbstractforA synergistic multitargeted of BET and HDAC: an intra-molecular mechanism of communication in treatment of Waldenström macroglobulinemia | Full Text | References | PDF (4.3 MB) | EPUB | Supplemental
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Article
Removal and transformation mechanisms of nitrogen and sulfur in petcoke supercritical water gasification via ReaxFF simulation
Jinlin Liu, Qiuyun Mao, Gang Wang, Jin Xiao & Qifan Zhong
Pages: 209-220
Published online: 01 Dec 2021
AbstractforRemoval and transformation mechanisms of nitrogen and sulfur in petcoke supercritical water gasification via ReaxFF simulation | Full Text | References | PDF (4.2 MB) | EPUB
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Article
Effect of nanostructure on explosive boiling of thin liquid water film on a hot copper surface: a molecular dynamics study
Junjie Zhou, Shanshan Li, Song-Zhen Tang, Dongwei Zhang & Heqing Tian
Pages: 221-230
Published online: 26 Nov 2021
AbstractforEffect of nanostructure on explosive boiling of thin liquid water film on a hot copper surface: a molecular dynamics study | Full Text | References | PDF (3 MB) | EPUB
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Article
Effects of orientation and twin boundary spacing on the mechanical behaviour of γ-TiAl alloy
Hui Cao, Wenke Chen, Zhiyuan Rui & Changfeng Yan
Pages: 231-246
Published online: 02 Dec 2021
AbstractforEffects of orientation and twin boundary spacing on the mechanical behaviour of γ-TiAl alloy | Full Text | References | PDF (3.7 MB) | EPUB | Supplemental
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Article
First-principles characterisation and comparison of clean, hydrated, and defect α-Al2O3 and α-Fe2O3 (110) surfaces
Ali Abbaspour Tamijani, Logan J. Augustine, Jennifer L. Bjorklund, Jeffrey G. Catalano & Sara E. Mason
Pages: 247-263
Published online: 16 Dec 2021
AbstractforFirst-principles characterisation and comparison of clean, hydrated, and defect α-Al2O3 and α-Fe2O3 (110) surfaces | Full Text | References | PDF (3.5 MB) | EPUB
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Article
Investigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study
Qaisar Anjam, Fayyaz Hussain, Muhammad Imran & Nasir Amin
Pages: 264-272
Published online: 01 Dec 2021
AbstractforInvestigations of thermal and mechanical properties of graphene-silver nanocomposites: a molecular dynamics study | Full Text | References | PDF (3.8 MB) | EPUB
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