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- Mount Royal UniversityCA2 papers
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- Thammasat UniversityTH1 paper
- The Ohio State UniversityUS1 paper
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cond-mat.mtrl-sci2021
Data-driven relationship of atomic structure and physical properties as the holistic view on the materials science fundamentals
Pierre Villars, Evgeny Blokhin, Shuichi Iwata
The fundamental relationship of the atomic structure (represented by its atomic property parameters, APPs) and its physical properties of a specific inorganic substance can be real…
cond-mat.mtrl-sci2019
Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins
Tom Ichibha, Ornin Srihakulung, Guo Chao +4
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT resu…