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Extended Hückel method

Known as: Extended Huckel theory, Hückel, Extended huckel method 
The extended Hückel method is a semiempirical quantum chemistry method, developed by Roald Hoffmann since 1963. It is based on the Hückel method but… 
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Ab initio quantum chemistry methodsCNDO/2Computational chemistryHückel method

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
Comparative study of electrolyte thermodynamic models for carbon dioxide solubility in water at high pressure
The electrolyte thermodynamic models have been extensively studied for carbon dioxide – water system for the prediction of vapour… 
2012
2012
The energy of the Mycielskian of a regular graph
Let G be a finite connected simple graph and μ(G) be the Mycielskian of G. We show that for connected graphs G and H, μ(G) is… 
2008
2008
Comparative Simulation Study of GNR-FETs using EHT- and TB-based NEGF
A comparative study of graphene nanoribbon MOSFET (GNR-FET) using the extended Huckel theory (EHT) and tight-binding (TB) is… 
2008
2008
Modeling of schottky and ohmic contacts between metal and graphene nanoribbons using extended hückel theory (EHT)-based NEGF method
The extended huckel theory (EHT)-based NEGF method is applied to perform atomistic quantum transport simulation of Schottky and… 
2005
2005
Adsorption of CO on PtBi2 and PtBi surfaces
2005
2005
Atomistic Modeling of Metal-Nanotube Contacts
The scaling-down of devices to the atomistic scale lets them operate close to their ballistic limit. At these dimensions the… 
2002
2002
Experimental and theoretical STM imaging of xylene isomers on Pd(111)
We have performed a theoretical and experimental study of the three isomers of xylene, C 6 H 4 (CH 3 ) 2 , adsorbed on Pd(111… 
2000
2000
Parallel Processing of Molecular Geometry Parameter Optimization by Extended Huckel Method–An Attempt of Simple Fast Generation of Molecular Structure –
In order to have an initial molecular geometry simply and fast, we modified the extended H¨uckel method and developed a geometry… 
1994
1994
Fast geometry optimization using a modified extended Hückel method: Results for molecules containing H, C, N, O, and F
A semiempirically parameterized version of the extended Hückel molecular orbital method has been combined with an efficient quasi… 
1982
1982
Erich Hückel, 9 August 1896 - 16 February 1980
Erich Hückel, who was elected a Foreign Member of the Royal Society on 21 April 1977, died at the age of 84 on 16 February 1980… 
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