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Thermodynamic and Atomistic Insights into Lignin Solubility from Experimentally Validated Molecular Dynamics Simulations

• Authors : Hackenstrass, Klara, Author; Solihat, Nissa Nurfajrin, Author; Nousiainen, Paula, Author ...

• Source: Biomacromolecules. 27(6):3533-3543

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Molecular dynamics simulations of pH-dependent ciprofloxacin adsorption to Na-montmorillonite

• Authors : Swai, Rogers E., Author; Holmboe, Michael, Author;

• Source: Physical Chemistry, Chemical Physics - PCCP. 28(16):9917-9931

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Silicate rings in woody biomass ash melts based on molecular dynamics simulations

• Authors : Ma, Charlie, Author; Ma, Charlie, Author

• Source: Bio4Energy ACS Omega. 11(11):17907-17915

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Insights into the Reactivity of Brookite TiO2 Nanorods in Liquid Water from Ab Initio Molecular Dynamics Simulations

• Authors : Agosta, Lorenzo, Author; Zollo, Giuseppe, Author; Selloni, Annabella, Author ...

Subjects: Water reactivity; nanorod; TiO2

• Source: ACS Catalysis. 16(8):7177-7184

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Benchmarking the Ligand–HER2 Interactions Using Machine Learning and Molecular Dynamics Simulations

• Authors : Truong, Duc Toan, Author; Dao, Quang Tung, Author; Tran, Thi Thuy Mai, Author ...

• Source: ACS Omega. 11(7):11818-11832

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To Hop or Not to Hop – Unveiling Different Modes of Ion Transport in Solid Polymer Electrolytes Through Molecular Dynamics Simulations

• Authors : Gudla, Harish, Author; Hockmann, Anne, Author; Brandell, Daniel, 1975-, Author ...

Subjects: ion transport mechanisms; solid polymer electrolytes; molecular dynamics simulations

• Source: ACS Applied Polymer Materials. 7(8):4716-4724

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Molecular dynamics simulations of a hexagonal liquid crystal phase to study drug partitioning and release mechanisms

• Authors : Altun, Diyar, Author; He, Xiguo, Author; Bergström, Christel A. S., 1973-, Author ...

Subjects: Liquid crystal nanoparticle; Non-lamellar; Hexosome

• Source: Colloids and Surfaces B. 258

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Bridging molecular dynamics simulations and experimental results via peridynamics for multiscale analysis of geopolymer mechanics

• Authors : Wang, Tongfang, Author; Fang, Mengxiang, Author; Guo, Tong, Author ...

Subjects: Molecular dynamics; Peridynamics; Multiscale modeling

• Source: Geomechanics for Energy and the Environment. 46

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Morphology and Structure of PEDOT:Nafion: Insights from Experiment and Molecular Dynamics Simulations

• Authors : Modarresi, Mohsen, Author; Prato, Mirko, Author; Carli, Stefano, Author ...

Subjects: molecular dynamics; PEDOT:Nafion; XPS

• Source: Macromolecular materials and engineering. 311(3)

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Oxygen Vacancies on Hydrated Anatase (101) Surfaces: Insights from Classical and Ab Initio Molecular Dynamics Simulations

• Authors : Grote, Fredrik, 1995-, Author; Lyubartsev, Alexander P., 1962-, Author;

Subjects: molecular dynamics simulations; oxygen vacancies; titanium dioxide nanomaterials

• Source: Nanomaterials. 15(5)

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