Zobrazeno 1 - 10
of 190
pro vyhledávání: '"Delano P. Chong and"'
Autor:
Delano P. Chong, Feng Wang
Publikováno v:
ACS Omega, Vol 7, Iss 40, Pp 35924-35932 (2022)
Externí odkaz:
https://doaj.org/article/aff0605990d5494f85749d97ca45148e
Autor:
Hanan Sa’adeh, Kevin C. Prince, Robert Richter, Vladislav Vasilyev, Delano P. Chong, Feng Wang
Publikováno v:
Physical Chemistry Chemical Physics. 25:10946-10955
We have investigated the electronic structure of isolated molecules of paracetamol, aspirin and ibuprofen using computational methods and benchmarked the results against valence and core photoelectron spectra.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dbb67ed3d5a195143663063ff637af0f
https://doi.org/10.1039/d2cp05810c
https://doi.org/10.1039/d2cp05810c
Autor:
Delano P. Chong
Publikováno v:
Molecules, Vol 26, Iss 7, p 1947 (2021)
After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical
Externí odkaz:
https://doaj.org/article/f66ab70033994208af1ec4efe01a170e
Autor:
Delano P. Chong
Publikováno v:
Canadian Journal of Chemistry. 98:741-745
For reliable calculation of vertical ionization energies (VIEs) of both core and valence electrons of gas-phase organic molecules and other small molecules, we developed DFT procedures in 1999 and 2009. The difference between core and valence VIEs gi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ca777143d309191a78c76ff64d6177a
https://doi.org/10.1139/cjc-2020-0186
https://doi.org/10.1139/cjc-2020-0186
Autor:
Delano P. Chong
Publikováno v:
Canadian Journal of Chemistry. 97:697-703
The molecular structures of 12 azabenzenes have been optimized with the Gaussian09 package at the level of coupled cluster singles and doubles with the basis set cc-pVTZ. The optimized geometry of each is used in the ADF13 program for the calculation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::379580f56bf13a4f8025ac550936b937
https://doi.org/10.1139/cjc-2019-0082
https://doi.org/10.1139/cjc-2019-0082
Autor:
Delano P. Chong
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 232:35-39
The structures of three nitrosamines in gas phase are optimized with various levels of theory available in the Gaussian program. For dimethylnitrosamine and N-nitrosopyrrolidine, the reported rotational constants from microwave spectra let us select
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa3b96ccb6568fbb301c48822b4081d1
https://doi.org/10.1016/j.elspec.2018.12.001
https://doi.org/10.1016/j.elspec.2018.12.001
Autor:
Delano P. Chong
Publikováno v:
Canadian Journal of Chemistry. 96:934-938
The dipole polarizabilities (α) and polarizability anisotropies (Δα) of over 20 molecules are calculated to search for negative Δα. The geometry of each molecule is first optimized at the level of CCSD(T)/cc-pVQZ. Then, the α tensors are comput
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d06d2d0603d3e4b80448632be3bc18a
https://doi.org/10.1139/cjc-2018-0171
https://doi.org/10.1139/cjc-2018-0171
Autor:
Delano P. Chong
Publikováno v:
Canadian Journal of Chemistry. 96:336-339
The equilibrium bond lengths of 41 small molecules are calculated by Gaussian09 and ADF2013 programs. We use five different basis sets: 6-31G*, cc-pVDZ, 6-311G+(2d,p), cc-pVTZ, and cc-pVQZ, for six different methods: Hartree-Fock, MP2, MP3, CCSD, CCS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c40be768e8ab820b120e58a1e5e20a6
https://doi.org/10.1139/cjc-2017-0651
https://doi.org/10.1139/cjc-2017-0651
Autor:
Delano P. Chong
Publikováno v:
Canadian Journal of Chemistry. 95:95-104
Systems containing platinum (Pt) are more challenging for reliable computations, because Pt has 78 electrons and requires relativistic treatment. However, to reduce computational demands, most previous researchers used effective core potentials. In t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e43622dba57081a9bc59416b3aaf9e90
https://doi.org/10.1139/cjc-2016-0386
https://doi.org/10.1139/cjc-2016-0386
Autor:
Delano P. Chong
Publikováno v:
Journal of the Chinese Chemical Society. 63:109-120
The structures and spectra of anticancer drug molecules fluorouracil, hydroxyurea, and tirapazamine are studied with ab initio methods and density functional theory. We optimize the geometry of the three molecules in gas phase and compute the vibrati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f30a072f06c1d169eb93651162a75bf7
https://doi.org/10.1002/jccs.201400443
https://doi.org/10.1002/jccs.201400443