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Linear combination of atomic orbitals

Known as: Linear combinations of atomic orbitals, LCAO MO Method, LCAO-MO 
A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in… Expand
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Highly Cited
2016
Highly Cited
2016
Thank you very much for downloading essentials of computational chemistry theories and models. Maybe you have knowledge that… Expand
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Highly Cited
2004
Highly Cited
2004
The results of detailed calculations for bulk properties and the electronic structure of the cubic phase of SrTiO3 (STO), BaTiO3… Expand
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Highly Cited
2000
Highly Cited
2000
Crystalline cadmium sulfide is a semiconductor for which the wurtzite and zinc blende structures are energetically almost… Expand
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Highly Cited
1998
Highly Cited
1998
ever, there exist two important differences. First, Mie resonances’ states are not localized; in fact, they decay too slowly, as… Expand
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Highly Cited
1997
Highly Cited
1997
1. Scattering of X-rays and Neutrons 2. The Effect of Thermal Vibrations on the Intensities of the Diffracted Beams 3. Chemical… Expand
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Highly Cited
1993
Highly Cited
1993
The results of a systematic study of molecular properties by density functional theory (DFT) are presented and discussed… Expand
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Highly Cited
1987
Highly Cited
1987
In characterizing anion states either experimentally or theoretically different techniques are required for bound and temporary… Expand
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Highly Cited
1977
Highly Cited
1977
A fully-self-consistent numerical-basis-set linear-combination-of-atomic-orbitals calculation of the electronic structure of TiS… Expand
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Highly Cited
1967
Highly Cited
1967
A series of nonempirical calculations are reported on the excited states of the ethylene molecule using a recent minimum basis… Expand
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1967
1967
2014 The electronic band structure of CuCl has been calculated by combined LCAO and OPW methods, the former for the valence bands… Expand
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