News
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Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces
Column-like (a) and plate-like (b) morphologies for ice Ih crystals. If the growth along the basal surface direction is faster than that along the prism1 surface direction, the crystal morphology […]
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Mechanism of Fe(II) Chemisorption on Hematite(001) Revealed by Reactive Neural Network Potential Molecular Dynamics
This paper investigates the behaviour of Fe(II) in solution and at the aqueous interface of hematite. By employing traditional molecular dynamics methods, such as umbrella sampling, in conjunction with machine […]
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Solvatomorphic diversity dictates the stability and solubility of metal–organic polyhedra
This paper presents a novel approach to understanding and exploiting solvatomorphism—the existence of multiple crystalline forms—within a unique class of materials called molybdenum(V)-based metal-organic polyhedra (MOPs). Using density functional theory […]