J
Jenn-Huei Lii
Researcher at University of Georgia
Publications - 51
Citations - 1962
Jenn-Huei Lii is an academic researcher from University of Georgia. The author has contributed to research in topics: Bond length & Ab initio. The author has an hindex of 23, co-authored 51 publications receiving 1900 citations. Previous affiliations of Jenn-Huei Lii include National Changhua University of Education.
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An improved force field (MM4) for saturated hydrocarbons
TL;DR: In this paper, a new force field has been developed for alkanes and cycloalkanes, excluding small rings, to improve the calculation of vibrational frequencies, rotational barriers, and numerous relatively small errors that were observed to result from the use of the MM3 force field.
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The MM3 force field for amides, polypeptides and proteins
Jenn-Huei Lii,Norman L. Allinger +1 more
TL;DR: In this paper, the potential functions for simple amides, several peptides and a small protein have been worked out for the MM3 force field by fitting the vibrational spectra of the simple amide and examining more carefully electrostatic interactions including charge-charge and charge-dipole interactions.
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Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydrates
TL;DR: In this paper, the potential energy surfaces of selected d-aldo- and d-ketohexoses (a total of 82 conformers) by quantum mechanics (QM) and molecular mechanics (MM) methods were examined.
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Systematic Comparison of Experimental, Quantum Mechanical, and Molecular Mechanical Bond Lengths for Organic Molecules
TL;DR: In this paper, the authors evaluated the performance of ab initio calculations at the 6-31G* B3LYP level and found that the bond lengths (re) at this level are better than those at the MP2 level for molecules with only first-row atoms.
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Directional hydrogen bonding in the mm3 force field : ii
Jenn-Huei Lii,Norman L. Allinger +1 more
TL;DR: In this article, an improved MM3 directional hydrogen bond potential is compared with the original MM3 (MP2/6-31G) and MM3 force field (MM3(96) for a variety of C, N, O, and Cl systems including the formamide dimer and formamide-water complex.