Zobrazeno 1 - 10
of 71
pro vyhledávání: '"Jenn-Huei Lii"'
Autor:
Jenn-Huei Lii, Norman L. Allinger
Publikováno v:
Journal of the Mexican Chemical Society. 53
A broad diverse test set of alkanes and cycloalkanes previ- ously studied with MM4 calculations has had the heats of formation calculated by several different quantum mechanical methods: Hartree- Fock, MP2, and MP4, and also by B3LYP and B3LYP + disp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca50044be3b47943e0cfee9cf84dcd47
https://doi.org/10.29356/jmcs.v53i3.990
https://doi.org/10.29356/jmcs.v53i3.990
Publikováno v:
Journal of Chemical Theory and Computation. 12:2774-2778
The carbon-carbon single bond is of central importance in organic chemistry. When the molecular mechanics MM4 force field was developed beginning in the early 1990s, C-C bond lengths were not known very reliably for many important molecules, and bond
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3555d47d8776cc0ec11a57a44d0e46d2
https://doi.org/10.1021/acs.jctc.5b00926
https://doi.org/10.1021/acs.jctc.5b00926
Autor:
Strino, Francesco1, Jenn-Huei Lii2, Gabius, Hans-Joachim3, Nyholm, Per-Georg1 nyholm@medkem.gu.se
Publikováno v:
Journal of Computer-Aided Molecular Design. Dec2009, Vol. 23 Issue 12, p845-852. 8p. 1 Color Photograph, 1 Diagram, 4 Charts, 3 Graphs.
Autor:
I-Chen Lu, Ru-Jiun Tzeng, Jhen-Yi Lee, Ching-Han Hu, Jenn-Huei Lii, Hon Man Lee, Jiun-Shian Shen
Publikováno v:
Dalton transactions (Cambridge, England : 2003). 45(25)
Two series of well-defined palladium(0) complexes with phosphine-functionalized N-heterocyclic carbene ligands were prepared. These complexes featured six- and seven-membered chelate rings in the two series. Among the seven-membered chelate complexes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aabfa92a4b59ac5b0f666108c3eb8a00
https://pubmed.ncbi.nlm.nih.gov/27251564
https://pubmed.ncbi.nlm.nih.gov/27251564
Publikováno v:
Journal of Computational Chemistry. 32:3175-3187
This study investigates the applications of computational approaches in the prediction of enthalpies of formation (ΔHf) for C-, H-, and O-containing compounds. Molecular mechanics (MM4) molecular mechanics method, density functional theory (DFT) com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3879b5e228816a87958d1af3ecf32d76
https://doi.org/10.1002/jcc.21899
https://doi.org/10.1002/jcc.21899
Autor:
Jenn Huei Lii, Hon Man Lee, Yuan Hsin Hsieh, Jia Rong Wu, Yi Hua Tsai, Shih Jung Chen, Ming Han Sie, P. Vijaya Kumar
Publikováno v:
Organometallics. 29:6473-6481
A multicomponent reaction between PdCl2, fppzH, and [LH1H2]Cl in the presence of K2CO3 (L = bidentate amido/carbene; fppzH = 3-(trifluoromethyl)-5-(2-pyridyl)pyrazole) allows the preparation of PdL...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a2fffd33d5c3fb74c9410e2b07f2813
https://doi.org/10.1021/om100819q
https://doi.org/10.1021/om100819q
Publikováno v:
Journal of Computer-Aided Molecular Design. 23:845-852
Histo-blood group ABH antigens serve as recognition sites for infectious microorganisms and tissue lectins in intercellular communication, e.g. in tumor progression. Thus, they are of interest as a starting point for drug design. In this respect, pot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d77cbf3558d48f5c96f1c22c7cc54b6
https://doi.org/10.1007/s10822-009-9301-4
https://doi.org/10.1007/s10822-009-9301-4
Publikováno v:
Tetrahedron. 64:575-581
Enantioselective preference in the asymmetric synthesis where cyclohexene oxide is transformed enantioselectively to chiral (S)- or (R)-2-cyclohexen-1-ol by the reaction with the appropriate chiral lithium amide reagent has been evaluated theoretical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d779f0644d745e902ae0b8ae0913c38
https://doi.org/10.1016/j.tet.2007.10.110
https://doi.org/10.1016/j.tet.2007.10.110
Publikováno v:
Journal of Computational Chemistry. 28:2391-2412
The MM4 force field has been extended to include aliphatic amines. About 20 amines have been examined to obtain a set of useful molecular mechanics parameters for this class. The vibrational spectra of seven amines (172 frequencies) calculated by MM4
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81cc14bcda489f30b786a47cf6151b5a
https://doi.org/10.1002/jcc.20737
https://doi.org/10.1002/jcc.20737
Autor:
Jiande Gu, Henry F. Schaefer, Qun Chen, Yaoming Xie, Norman L. Allinger, Xuejun Feng, Jenn-Huei Lii
Publikováno v:
Journal of chemical theory and computation. 10(4)
Catenanes are playing an increasingly important role in supramolecular chemistry. In attempting to identify the minimum number of carbon atoms in a viable catenane, the B3LYP, BP86, M06-2X, MM3, and MM4 methods were applied to study representative [2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba227c92a092d7fb018a0c38178158f3
https://pubmed.ncbi.nlm.nih.gov/26580367
https://pubmed.ncbi.nlm.nih.gov/26580367