Molecular Simulation, Volume 50, Issue 12 (2024)

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Molecular Simulation, Volume 50, Issue 12 (2024)

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Research Articles

Article
Forecasting optical response in lieu of electronic properties of TlCaF3 via halogen substitution for UV filtration: a DFT perspective
Tayyab Naseer, I. Zeba, Shafaq Arif, Fakiha Gulzar & S. S. A. Gillani
Pages: 729-742
Published online: 16 May 2024
AbstractforForecasting optical response in lieu of electronic properties of TlCaF3 via halogen substitution for UV filtration: a DFT perspective | Full Text | References | PDF (4.1 MB) | EPUB
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Article
Computational study of haemodynamic change induced by the resuscitative endovascular balloon aortic occlusion
Jiade Qiu, Xiaomei Tian, Hongjun Yuan, Junyang Cao, Xin Chen, Xin Li, Dengfeng Wu, Daojian Cheng, Xianren Zhang & Fengyong Liu
Pages: 743-751
Published online: 21 May 2024
AbstractforComputational study of haemodynamic change induced by the resuscitative endovascular balloon aortic occlusion | Full Text | References | PDF (2.2 MB) | EPUB
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Article
Comparison of coarse-grained models for cis-1,4-polyisoprene-graphite system
Rakesh Kumar Giri & Narasimhan Swaminathan
Pages: 752-762
Published online: 03 Jun 2024
AbstractforComparison of coarse-grained models for cis-1,4-polyisoprene-graphite system | Full Text | References | PDF (2.1 MB) | EPUB
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Article
Investigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach
Tanwi Paul, Alankar Roy, Ishani Paul, Prantik Banerjee & Sujay Ray
Pages: 763-788
Published online: 23 May 2024
AbstractforInvestigating natural plant products as potential inhibitors to disrupt NS1 β-roll domain polymerisation in DENV2: a detailed computational chemistry approach | Full Text | References | PDF (7.7 MB) | EPUB | Supplemental
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Article
Decoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method
Usha Mandal, Shashanka Shekhar Samanta, Sourav Mandal, Suraj Barman, Hasibul Beg & Ajay Misra
Pages: 789-805
Published online: 25 May 2024
AbstractforDecoding the commutable first hyperpolarisability of keto–enol tautomer using DFT and AI-based soft computing method | Full Text | References | PDF (4.5 MB) | EPUB | Supplemental
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Article
Dissipative particle dynamics simulation of proposed artificial filament contraction mechanism using variable external force inspired by nature
Ramin Zakeri
Pages: 806-819
Published online: 28 May 2024
AbstractforDissipative particle dynamics simulation of proposed artificial filament contraction mechanism using variable external force inspired by nature | Full Text | References | PDF (8.9 MB) | EPUB
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