Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Heejune Park"'
Publikováno v:
Frontiers in Chemistry, Vol 9 (2021)
With the aim of finding a suitable synthesizable superalkali species, using the B3LYP/6-31G* density functional level of theory we provide results for the interaction between the buckminsterfullerene C60 and the superalkali Li3F2. We show that this e
Externí odkaz:
https://doaj.org/article/aa253d430ae9467986e8030580777cf9
Autor:
Heejune Park
Publikováno v:
Cogito. 97:35-57
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca89e536346243826fe67cf8d442c974
https://doi.org/10.48115/cogito.2022.06.97.35
https://doi.org/10.48115/cogito.2022.06.97.35
Publikováno v:
Journal of the Korean Society for Precision Engineering. 39:317-322
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d37a1b12230df0a447161a8a4d0cf4c3
https://doi.org/10.7736/jkspe.021.127
https://doi.org/10.7736/jkspe.021.127
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(35)
In this work we report a joint experimental and computational study on the 2,5-dimethylfuran oxidation reaction in the gas phase initiated by atomic oxygen O(
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::61dea535905e45311b7539ee380964ff
https://pubmed.ncbi.nlm.nih.gov/35166756
https://pubmed.ncbi.nlm.nih.gov/35166756
Publikováno v:
Frontiers in Chemistry
With the aim of finding a suitable synthesizable superalkali species, using the B3LYP/6-31G* density functional level of theory we provide results for the interaction between the buckminsterfullerene C60 and the superalkali Li3F2. We show that this e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::1244021bd8ac4205e610be9110fb8604
https://pubmed.ncbi.nlm.nih.gov/34336795
https://pubmed.ncbi.nlm.nih.gov/34336795
In this work we report a joint experimental and computational study on the 2,5-dimethylfuran oxidation reaction in the gas phase initiated by atomic oxygen O(3P). The experiments have been performed by using vacuum-ultraviolet synchrotron radiation a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::233615f615b6a21f87c4c5b34968d4c5
http://hdl.handle.net/11697/177944
http://hdl.handle.net/11697/177944
Publikováno v:
Physical Chemistry Chemical Physics. 24:5246-5246
Correction for ‘Theoretical and experimental study on the O(3P) + 2,5-dimethylfuran reaction in the gas phase’ by Andrea Giustini et al., Phys. Chem. Chem. Phys., 2021, 23, 19424–19434, DOI: 10.1039/D1CP01724A.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d21842e847c1c0a0020390af52fdaf71
https://doi.org/10.1039/d2cp90031a
https://doi.org/10.1039/d2cp90031a
Autor:
Heejune Park, Giovanni Meloni
Publikováno v:
ChemPhysChem. 19:256-260
The capability of the superalkali Li3 F2 to activate dinitrogen (N2 ) is presented. The (Li3 F2 )nN2 clusters (n=1-6) were investigated first at the MP2/6-311+G(3d2f,2df,2p)//B3LYP/6-311G(2d,d,p) level of theory. Clusters up to n=4 were also optimize
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d26bfd83fc140ad8d152c7cf52c8505f
https://doi.org/10.1002/cphc.201701232
https://doi.org/10.1002/cphc.201701232
Publikováno v:
Dalton Transactions. 47:13204-13213
This study explores the design of possible hypersalts starting from the hyperhalogen Li3F4 plus a Li atom and the hyperalkali Li4F3 plus a F atom. The investigation uses a multistep composite computational job that follows the same setup of the CBS-Q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::078da2ece11692d7fef6d500c2dcc0e0
https://doi.org/10.1039/c8dt02530d
https://doi.org/10.1039/c8dt02530d
Autor:
Giovanni Meloni, Heejune Park
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 19(17)
In this study, the interactions between the superalkali species Li3 F2 and four volatile organic compounds (VOCs), methanol, ethanol, formaldehyde, and acetaldehyde, are assessed using the CBS-QB3 composite model. Adiabatic ionization energy (AIE), a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::600a97d0118b4f0659c3ec84b4bf344b
https://pubmed.ncbi.nlm.nih.gov/29667740
https://pubmed.ncbi.nlm.nih.gov/29667740