J
James J. P. Stewart
Researcher at United States Air Force Academy
Publications - 18
Citations - 14999
James J. P. Stewart is an academic researcher from United States Air Force Academy. The author has contributed to research in topics: MOPAC & Molecular orbital. The author has an hindex of 14, co-authored 16 publications receiving 14521 citations.
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Optimization of parameters for semiempirical methods I. Method
TL;DR: In this paper, a new method for obtaining optimized parameters for semi-empirical methods has been developed and applied to the modified neglect of diatomic overlap (MNDO) method.
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Optimization of parameters for semiempirical methods II. Applications
TL;DR: In this paper, the average difference between the predicted heats of formation and experimental values for 657 compounds is 7.8 kcal/mol, and for 106 hypervalent compounds, 13.6 kcal/min.
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MOPAC: A semiempirical molecular orbital program
TL;DR: This work focuses on the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program for the study of chemical reactions involving molecules, ions, and linear polymers using MOPAC.
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Calculation of the nonlinear optical properties of molecules
TL;DR: In this paper, a finite field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion, implemented in the MOPAC semiempirical program.
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Optimization of parameters for semiempirical methods. III. Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi
TL;DR: In this article, the PM3 algorithm was extended to a total of 28 elements and the average ΔHf errors for the newly parameterized elements were Be: 8.6, Mg:8.4, Zn: 5.8, Tl: 6.5, Pb: 7.4 and Bi: 10.9.