Molecular Simulation, Volume 47, Issue 8 (2021)

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Molecular Simulation, Volume 47, Issue 8 (2021)

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Articles

Article
Proposing a new complexing agent for cyanide-free silver electroplating through a comprehensive computational study of dimethyl hydantoin
Zahra Hajiahmadi & Zahra Tavangar
Pages: 619-627
Published online: 28 Mar 2021
AbstractforProposing a new complexing agent for cyanide-free silver electroplating through a comprehensive computational study of dimethyl hydantoin | Full Text | References | PDF (1.6 MB) | EPUB
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Article
The structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism
José Antônio de Sousa, Mayrla Letícia Alves de Oliveira, Francisco das Chagas Alves Lima, José Luiz Silva Sá, Benedito dos Santos Lima Neto, Luciano Tavares Costa & José Walkimar de Mesquita Carneiro
Pages: 628-635
Published online: 09 Mar 2021
AbstractforThe structure of dichlorotris(triphenylphosphine)ruthenium(II): a DFT study of interaction energies and substitution mechanism | Full Text | References | PDF (1.1 MB) | EPUB | Supplemental
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Article
‘Finding the needle in the haystack’- will natural products fit for purpose in the treatment of cryptosporidiosis? – A theoretical perspective
Kehinde F. Omolabi, Clement Agoni, Fisayo A. Olotu & Mahmoud E.S. Soliman
Pages: 636-649
Published online: 03 Mar 2021
Abstractfor‘Finding the needle in the haystack’- will natural products fit for purpose in the treatment of cryptosporidiosis? – A theoretical perspective | Full Text | References | PDF (4.2 MB) | EPUB | Supplemental
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Article
Deep neural network for fitting analytical potential energy curve of diatomic molecules from ro-vibrational spectra
Dominik Horwat, Marek Krośnicki, Tomasz Urbańczyk & Jarosław Koperski
Pages: 650-658
Published online: 18 Mar 2021
AbstractforDeep neural network for fitting analytical potential energy curve of diatomic molecules from ro-vibrational spectra | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
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Article
First principle investigation of new metal-free organic dye molecular for DSSCs: effects of π-conjugated groups
R. Govindarasu, M. K. Subramanian, T. Ahamad & M. A. Majeed Khan
Pages: 659-665
Published online: 26 Mar 2021
AbstractforFirst principle investigation of new metal-free organic dye molecular for DSSCs: effects of π-conjugated groups | Full Text | References | PDF (1.4 MB) | EPUB | Supplemental
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Article
Molecular simulation of water adsorption on hydrophilic and hydrophobic surfaces of silicon: IR-spectral explorations
Jose A. Martinez-Gonzalez, Niall J. English & Aoife A. Gowen
Pages: 666-673
Published online: 24 Mar 2021
AbstractforMolecular simulation of water adsorption on hydrophilic and hydrophobic surfaces of silicon: IR-spectral explorations | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 276 Views
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Article
Velocity-dependent threshold phenomenon predicted by nonequilibrium molecular dynamics study on wearless nanofriction
Keiji Hayashi
Pages: 674-677
Published online: 15 Mar 2021
AbstractforVelocity-dependent threshold phenomenon predicted by nonequilibrium molecular dynamics study on wearless nanofriction | Full Text | References | PDF (664.4 KB) | EPUB
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Article
Detonation response mechanism of shocked LLM-105 using ReaxFF-lg and MSST
Jun Jiang, Jiayun Liu, Yahong Chen, Qiuhong Wu, Zeyu Ju & Shuhai Zhang
Pages: 678-687
Published online: 22 Mar 2021
AbstractforDetonation response mechanism of shocked LLM-105 using ReaxFF-lg and MSST | Full Text | References | PDF (3 MB) | EPUB
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Article
Multi-scale evaluation of the mechanical properties of asphalt mortar under different aging conditions
Xiaorui Zhang, Fan Zhang, Xinxing Zhou, Xinquan Xu & Xiaobing Chen
Pages: 688-699
Published online: 28 Mar 2021
AbstractforMulti-scale evaluation of the mechanical properties of asphalt mortar under different aging conditions | Full Text | References | PDF (2.1 MB) | EPUB
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