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On definition of electronegativity within the framework of MO methods
Collection of Czechoslovak Chemical Communications, 1982The possibility of generalization of the electronegativity concept to valence states of atom in molecule has been studied by semiempirical CNDO and INDO approximations. It is shown that the concept of electronegativity as the property of a given atom in molecule can be defined only on the basis of the simplest CNDO approximation.
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An improved method for MOS transistor output conductance
1996 IEEE International Symposium on Circuits and Systems (ISCAS), 1996A single-equation approach as an extension to the EKV MOS transistor model, to realize the drain current modeling characteristics for low-voltage MOS circuits is presented. Instead of three sets of separate equations in the triode, saturation, and weak inversion regions, only a single expression which is valid to describe the drain current behavior in ...
S.H. Jen, Y. Oshima, null Bing Sheu
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Comparison of various semiempirical MO LCAO methods
Theoretical and Experimental Chemistry, 1972In an orthogonalized basis, the diagonal element Fμμ of the Fock operator, for a number of semiempirical MO LCAO methods, can be represented by a trinomial which is quadratic with respect to the Mulliken charge. The coefficients differ for different methods, depending on the manner in which the interelectronic interaction is taken into account.
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Study of the semiempirical HAM/3 MO method
Theoretica chimica acta, 1979The semiempirical HAM/3 molecular orbital method, recently proposed by Asbrink and coworkers, is studied. The speed and accuracy are confirmed by computations of vertical ionization potentials of some small molecules, sixteen 22-electron molecules, and the carbazole molecule.
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Application of The MNDO Method for Fe and Mo Compounds
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 1996Abstract The MNDO SCF-MO treatment has been parametrized for iron and molybdenum. Calculations are reported for a number of compounds. The results of those calculations are comparable with available experimental data.
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A modified SCF-MO method for pi electrons.
Molecular Physics, 1970A semi-empirical SCF molecular orbital method is developed in order to calculate rotational barriers and equilibrium conformations in the excited states of conjugated molecules. The new theory differs from the Pariser-Parr-Pople treatment in that differential overlap is neglected only when the atomic orbitals involved are not bonded to each other ...
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A program for the transformation of canonical MO to localized MO by Boys' method
Journal of Structural Chemistry, 1977V. G. Zakzhevskii +2 more
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Modification of the Naive MO Method
The Journal of Chemical Physics, 1954Lionel Goodman, Harrison Shull
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Determination of Mo Solidus in the Mo-Ni System by Electrolytic Phase Separation Method
International Journal of Materials Research, 1984Suck-Joong L. Kang +3 more
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From classical thermodynamics to phase-field method
Progress in Materials Science, 2022Long-Qing Chen, Yuhong Zhao
exaly