Molecular Simulation, Volume 50, Issue 7-9 (2024)

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Molecular Simulation, Volume 50, Issue 7-9 (2024)

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Volume 50, 2024 Vol 49, 2023 Vol 48, 2022 Vol 47, 2021 Vol 46, 2020 Vol 45, 2019 Vol 44, 2018 Vol 43, 2017 Vol 42, 2016 Vol 41, 2015 Vol 40, 2014 Vol 39, 2013 Vol 38, 2012 Vol 37, 2011 Vol 36, 2010 Vol 35, 2009 Vol 34, 2008 Vol 33, 2007 Vol 32, 2006 Vol 31, 2005 Vol 30, 2004 Vol 29, 2003 Vol 28, 2002 Vol 27, 2001 Vol 26, 2001 Vol 25, 2000 Vol 24, 2000 Vol 23, 1999-2000 Vol 22, 1999 Vol 21, 1998-1999 Vol 20, 1997-1998 Vol 19, 1997 Vol 18, 1996-1997 Vol 17, 1996 Vol 16, 1996 Vol 15, 1995 Vol 14, 1994-1995 Vol 13, 1994 Vol 12, 1994 Vol 11, 1993 Vol 10, 1993 Vol 9, 1992-1993 Vol 8, 1991-1992 Vol 7, 1991 Vol 6, 1991 Vol 5, 1990-1991 Vol 4, 1989-1990 Vol 3, 1989 Vol 2, 1989 Vol 1, 1987-1988
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Research Articles

Article
A molecular dynamics study on the size effects of Fe3O4 nanoparticles on the mechanical characteristics of polypyrrole/Fe3O4 nanocomposite
Hadi Kabir, Mohammad Mohammadi Aghdam, Saeed Saber Samandari & Mohsen Moeini
Pages: 493-505
Published online: 19 Mar 2024
AbstractforA molecular dynamics study on the size effects of Fe3O4 nanoparticles on the mechanical characteristics of polypyrrole/Fe3O4 nanocomposite | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Effect of the electric field orientation on the thermal resistance of the solid–liquid interface
XueLing Liu, Jia Hao & JianSheng Wang
Pages: 506-516
Published online: 02 Apr 2024
AbstractforEffect of the electric field orientation on the thermal resistance of the solid–liquid interface | Full Text | References | PDF (1.9 MB) | EPUB
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Article
A molecular level-based parametric study on the capture of hydrogen sulfide and carbon oxides from flue gas mixtures using Au nanopores
Jenn-Kun Kuo, Pei-Hsing Huang, Chien-Hui Lee & Chao-Cheng Cheng
Pages: 517-527
Published online: 25 Mar 2024
AbstractforA molecular level-based parametric study on the capture of hydrogen sulfide and carbon oxides from flue gas mixtures using Au nanopores | Full Text | References | PDF (2.7 MB) | EPUB
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Article
Regioselective amination of 4-methylene-5,7-dinitroquinazoline: a mechanistic consideration on non-conventional N-H—π interactions between amine and ethylene moiety
Amritpal Singh, Chayawan Chayawan, Yadwinder Singh Deol, Santosh Kumar, Rajesh Kumar & Lalit Singh Mittal
Pages: 528-538
Published online: 09 Apr 2024
AbstractforRegioselective amination of 4-methylene-5,7-dinitroquinazoline: a mechanistic consideration on non-conventional N-H—π interactions between amine and ethylene moiety | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
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Article
Modelling infrared spectra of the O-H stretches in liquid H2O based on a deep learning potential, the importance of nuclear quantum effects
Dongyao Li, Dan Zhao, Yao Huang, Hujun Shen & Mingsen Deng
Pages: 539-546
Published online: 14 Mar 2024
AbstractforModelling infrared spectra of the O-H stretches in liquid H2O based on a deep learning potential, the importance of nuclear quantum effects | Full Text | References | PDF (1.2 MB) | EPUB | Supplemental
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Article
Synergistic effects of temperature and strain rate on tensile properties of simulated Ni-6Cu alloy with Σ3 non-Arrhenius grain boundary
T. L. Dora, Sandeep Kumar Singh, Kriti, Radha Raman Mishra & Akarsh Verma
Pages: 547-559
Published online: 20 Mar 2024
AbstractforSynergistic effects of temperature and strain rate on tensile properties of simulated Ni-6Cu alloy with Σ3 non-Arrhenius grain boundary | Full Text | References | PDF (3.6 MB) | EPUB | Supplemental
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Article
Online and desktop graphical user interfaces for xtb programme from atomistica.online platform
Stevan Armaković & Sanja J. Armaković
Pages: 560-570
Published online: 19 Mar 2024
AbstractforOnline and desktop graphical user interfaces for xtb programme from atomistica.online platform | Full Text | References | PDF (2.5 MB) | EPUB
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Article
Design of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods
Yinyin Zhan & Shuping Zhang
Pages: 571-587
Published online: 04 Apr 2024
AbstractforDesign of novel PLK4 inhibitors as TRIM37-amplified breast cancer drugs using 3D-QSAR, molecular docking, and molecular dynamics simulation methods | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
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Article
Properties of waste vegetable oil recycled asphalt-binder: a molecular simulation study
Yu Ruan, Xuanhua Zhang, Chaoen Yin & Xiaorui Zhang
Pages: 588-599
Published online: 25 Mar 2024
AbstractforProperties of waste vegetable oil recycled asphalt-binder: a molecular simulation study | Full Text | References | PDF (2.5 MB) | EPUB
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