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Classical molecular simulations
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Publikace
Studium
publication
Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry
2015 |
Přírodovědecká fakulta
publication
New detail insight into Halloysite structure: Mechanism behind nanotubular morphology described by density functional theory and molecular dynamics supported by experiments
2023 |
Matematicko-fyzikální fakulta
publication
Study of optically active 3-methoxy-N-(pyridin-4-yl)pyridin-4-amine intercalated into zirconium 4-sulfophenylphosphonate layers by molecular simulation methods
2020 |
Matematicko-fyzikální fakulta
publication
How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium sulfophenylphosphonate: a problem solved by experimental and calculation methods
2020 |
Matematicko-fyzikální fakulta
publication
Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods
2018 |
Matematicko-fyzikální fakulta