Comparative Computational Study of Frequency Shifts and Infrared Intensity Changes in Model Binary Complexes with Red- and Blue-Shifting Hydrogen Bonds. [PDF]
McDowell SAC.
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Comparative Analysis of Amorphous and Biodegradable Copolymers: A Molecular Dynamics Study Using a Multi-Technique Approach. [PDF]
Nazirov A, Klinowski J, Nobleman J.
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Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer. [PDF]
Liang Q, Yang J.
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Interaction of some phytochemical compounds with Er2O3 nanoparticle: First principle study. [PDF]
Akbari M.
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Multiscale Interfacial Structure and Organization of sII Gas Hydrate Interfaces Using Molecular Dynamics. [PDF]
Mathews S, Servio P, Rey A.
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Origami with small molecules: exploiting the C-F bond as a conformational tool. [PDF]
Ryan P, Iftikhar R, Hunter L.
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Novel enhanced drug delivery and sensing capabilities of Fe and Au nanoclusters on graphyne: a DFT study with ertapenem drug. [PDF]
Pishnamazi M+3 more
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Electrostatically tuning radical addition and atom abstraction reactions with distonic radical ions. [PDF]
Shiels OJ+13 more
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Anisotropy-dependent chirality transfer from cellulose nanocrystals to β-FeOOH nanowhiskers. [PDF]
Tang J, Feng S, Yang M.
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Natural Flavonoids from Licorice as Potent Inhibitors of β-Glucuronidase Elucidated Through Computational Studies. [PDF]
Liu J+5 more
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