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THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES

GÓMEZ-JERIA,JUAN SEBASTIÁN (Sociedad Chilena de Química, 2006)

The limits of the extended hückel theory to calculate the total density of states of medium-sized molecules

Gómez Jeria, Juan Sebastián (Sociedad Chilena de Química, 2006)

Two medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate ...

Cálculo teórico de las propiedades electrónicas de la escuterudita YbFe4P12 por el método de amarre fuerte Hückel extendidoTheoretical calculation of electronic properties of the skutterudite YbFe4P12 by the tight binding extended Hückel method.

JOSE ISRAEL PAEZ ORNELAS (CICESE, 2017)

The limits of the extended Huckel theory to calculate the total density of states of medium-sized molecules

Gómez Jeria, Juan (SOCIEDAD CHILENA DE QUIMICA, 2006-12)

Two medium-sized molecular systems X-60 (X=C,N) were analyzed using Extended Huckel, Density Functional and ab initio Hartree-Fock methods. The aim of the work was to test the reliability of the EHT methodology to calculate ...

A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters

Estiú, Guillermina; Maluendes, S.; Castro, Eduardo Alberto; Arvia, Alejandro Jorge (1990)

The torsional stability around a single bond analyzed by extended Huckel orbital forces

Eisner, F; Letelier, JR (CHINESE CHEM SOC, 2003)

A simple pencil and paper method to calculate the forces acting on individual atoms in a molecule, due to the electrons in the different populated molecular orbitals, has been developed within the Extended Huckel formalism. ...

Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces

Paredes Olivera, P. A.; Leiva, E. P. M.; Castro, Eduardo Alberto; Arvia, Alejandro Jorge (1993)

A theoretical-experimental study of Wells-Dawson phospho-tungstic heteropolyacid: An explanation of the pseudoliquid or surface-type behaviour

Sambeth, Jorge Enrique; Romanelli, Gustavo Pablo; Autino, Juan Carlos; Thomas, Horacio Jorge; Baronetti, Graciela Teresita (2010)

Cálculo teórico de las propiedades electrónicas de la escuterudita YbFe4P12 por el método de amarre fuerte Hückel extendidoTheoretical calculation of electronic properties of the skutterudite YbFe4P12 by the tight binding extended Hückel method.

JOSE ISRAEL PAEZ ORNELAS (CICESE, 2017)

Cálculo teórico de las propiedades electrónicas del MoTe2 con el método de amarre fuerte-Huckel extendido.THEORETICAL CALCULATION or ELECTRONIC PROPERTIES oF More; USING EXTENDED HÚCKEL-TIGHT B1N1)1NG METHOD.

Alfredo Tlahuice Flores (CICESE, 2000)

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THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES

The limits of the extended hückel theory to calculate the total density of states of medium-sized molecules

Cálculo teórico de las propiedades electrónicas de la escuterudita YbFe4P12 por el método de amarre fuerte Hückel extendidoTheoretical calculation of electronic properties of the skutterudite YbFe4P12 by the tight binding extended Hückel method.

The limits of the extended Huckel theory to calculate the total density of states of medium-sized molecules

A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters

The torsional stability around a single bond analyzed by extended Huckel orbital forces

Semi-empirical calculations of the vibrational frequency of carbon monoxide adsorbed on noble metal single-crystal surfaces

A theoretical-experimental study of Wells-Dawson phospho-tungstic heteropolyacid: An explanation of the pseudoliquid or surface-type behaviour

Cálculo teórico de las propiedades electrónicas de la escuterudita YbFe4P12 por el método de amarre fuerte Hückel extendidoTheoretical calculation of electronic properties of the skutterudite YbFe4P12 by the tight binding extended Hückel method.

Cálculo teórico de las propiedades electrónicas del MoTe2 con el método de amarre fuerte-Huckel extendido.THEORETICAL CALCULATION or ELECTRONIC PROPERTIES oF More; USING EXTENDED HÚCKEL-TIGHT B1N1)1NG METHOD.