Zobrazeno 1 - 10
of 77
pro vyhledávání: '"Eok Kyun Lee"'
Publikováno v:
Frontiers in Chemistry, Vol 7 (2019)
To understand, and thereby rationally optimize photoactive interfaces, it is of great importance to elucidate the electronic structures and band alignments of these interfaces. For the first-principles investigation of these properties, conventional
Externí odkaz:
https://doaj.org/article/064d6a9a900d49f9948cabb8b0d72b8e
Publikováno v:
New Journal of Physics, Vol 19, Iss 12, p 123038 (2017)
Self-diffusion in a two-dimensional simple fluid is investigated by both analytical and numerical means. We investigate the anomalous aspects of self-diffusion in two-dimensional fluids with regards to the mean square displacement, the time-dependent
Externí odkaz:
https://doaj.org/article/10b797e3c1e34b2cb9f725fedebc7fde
Publikováno v:
Bulletin of the Korean Chemical Society. 42:744-747
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f22f4ecadc9b65465551f1abfe804e6
https://doi.org/10.1002/bkcs.12267
https://doi.org/10.1002/bkcs.12267
Publikováno v:
Chemistry, an Asian journal. 16(18)
This work proposes the data augmentation by molecular rotation, with consideration that the protein-ligand binding events are rotation-variant. As a proof-of-concept, known active (i. e., 1-labeled) ligands to human β-secretase 1 (BACE-1) are rotate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13c22eca1542c39198c003cd6e9de36f
https://pubmed.ncbi.nlm.nih.gov/34369653
https://pubmed.ncbi.nlm.nih.gov/34369653
Publikováno v:
Scientific Reports
Development of deep-learning models for intermolecular noncovalent (NC) interactions between proteins and ligands has great potential in the chemical and pharmaceutical tasks, including structure–activity relationship and drug design. It still rema
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb6a4fd2a62287b80896098b366a5285
https://doi.org/10.1038/s41598-020-78169-6
https://doi.org/10.1038/s41598-020-78169-6
Publikováno v:
Journal of the American Chemical Society. 142(5)
Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98e9f59d1af06981e75fc35d9d4934e7
https://pubmed.ncbi.nlm.nih.gov/31920085
https://pubmed.ncbi.nlm.nih.gov/31920085
Autor:
Myung Hoon Han, Eok Kyun Lee, Won June Kim, Hyungjun Kim, Byoung Koun Min, Hyung-Kyu Lim, Sébastien Lebègue, Yun Jeong Hwang, Kyeong Hwan Han, Taedaehyeong Eom
Publikováno v:
The Journal of Physical Chemistry C. 122:9245-9254
For the last several decades, there has been a rapid development of nanoscience and nanotechnology. In particular, nanoparticles (NPs) are applied in various catalyst problems, where their enormously large surface-to-volume ratio not only is advantag
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c08b0b55b966f932e5a35c0e992ea24d
https://doi.org/10.1021/acs.jpcc.8b02886
https://doi.org/10.1021/acs.jpcc.8b02886
Publikováno v:
Metals and Materials International. 24:720-729
We investigate the energetics involved in the $$\left( {10\bar{1}2} \right)\left[ {\bar{1}011} \right]$$ tension and $$\left( {10\bar{1}1} \right)\left[ {\bar{1}012} \right]$$ compression twinning deformation processes in magnesium via first-principl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd9bbcf2d843c4d37528cef61ed11cfd
https://doi.org/10.1007/s12540-018-0091-x
https://doi.org/10.1007/s12540-018-0091-x
Materials design increasingly relies on first-principles calculations for screening important candidates and for understanding quantum mechanisms. Density functional theory (DFT) is by far the most popular first-principles approach due to its efficie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c6712da4fffd8dbd55bd975809b8de2
https://doi.org/10.26434/chemrxiv.7938137.v2
https://doi.org/10.26434/chemrxiv.7938137.v2
Autor:
Myung Hoon, Han, Won June, Kim, Eok Kyun, Lee, Hyungjun, Kim, Sébastien, Lebègue, John J, Kozak
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 32(3)
We study the magnetocrystalline anisotropy (MCA) energy of Fe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::4c58f9cc3d9fec2cc73d80502bc0886e
https://pubmed.ncbi.nlm.nih.gov/31491781
https://pubmed.ncbi.nlm.nih.gov/31491781