FAQ

Extended Hückel method

Known as: Extended Huckel theory, Extended Hueckel theory, 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… (More)
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Topic mentions per year

Topic mentions per year

1988-2017
024619882017

Related topics

Related topics

8 relations
Ab initio quantum chemistry methodsCNDO/2Computational chemistryHückel method
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Related mentions per year

Related mentions per year

1950-2018
1960198020002020
Extended Hückel method
Computational chemistry
Ab initio quantum chemistry methods
Semi-empirical quantum chemistry method
Linear combination of atomic orbitals
Hückel method

Papers overview

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2016
2016
Origin of the minimum in the total energy curve of diamond using the extended Hückel theory
 
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2014
2014
Pharmacophore annotation using extended Hückel theory
Pharmacophore models play an essential role in drug discovery. Generating pharmacophore models which encode accurate molecular… (More)
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2014
2014
Extended Hückel theory for quantum transport in magnetic tunnel junctions
Spin-resolved conductivities in magnetic tunnel junctions are calculated using a semiempirical tight-binding model and non… (More)
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2013
2013
Extended Hückel theory for electronic transport in carbon nanotubes with metal contacts
In the present work we use a selfconsistent version of the EHT to study the electronic transport in metallic carbon nanotubes… (More)
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2013
2013
Single-Molecule junctions based on selenol - Terminated anchor -A promising candidate for electron transport
In this paper, we perceived the effect of sulphur and selenium as anchoring groups on the nanometre scale electron transport… (More)
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2012
2012
Extended Hückel Theory. IV. Carbonium Ions
 
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2009
2009
Stacking Misalignments in Bilayer Graphene
The electronic-structure of a bilayer graphene is different from the single layer graphene due to coupling between the two layers… (More)
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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… (More)
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2006
2006
Extended Hückel theory for band structure, chemistry, and transport. I. Carbon nanotubes
We describe a semiempirical atomic basis extended Hückel theoretical EHT technique that can be used to calculate bulk band… (More)
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2006
2006
Extended Hückel theory for band structure , chemistry , and transport .
In this second paper, we develop transferable semiempirical extended Hückel theoretical EHT parameters for the electronic… (More)
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