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Extended Hückel method
Known as:
Extended Huckel theory
, Hückel
, Extended huckel method
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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 methods
CNDO/2
Computational chemistry
Hückel method
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Papers overview
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2015
2015
Comparative study of electrolyte thermodynamic models for carbon dioxide solubility in water at high pressure
H. Suleman
,
Qazi Nasir
,
A. Maulud
,
Z. Man
2015
Corpus ID: 54748695
The electrolyte thermodynamic models have been extensively studied for carbon dioxide – water system for the prediction of vapour…
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2012
2012
The energy of the Mycielskian of a regular graph
R. Balakrishnan
,
T. Kavaskar
,
W. So
The Australasian Journal of Combinatorics
2012
Corpus ID: 15244892
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…
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2008
2008
Comparative Simulation Study of GNR-FETs using EHT- and TB-based NEGF
Ming Zhang
,
Qiushi Ran
,
X. Guan
,
Jinyu Zhang
,
Yan Wang
,
Zhiping Yu
International Conference on Simulation of…
2008
Corpus ID: 11040402
A comparative study of graphene nanoribbon MOSFET (GNR-FET) using the extended Huckel theory (EHT) and tight-binding (TB) is…
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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
X. Guan
,
Qiushi Ran
,
Ming Zhang
,
Zhiping Yu
,
H. Wong
IEEE International Electron Devices Meeting
2008
Corpus ID: 22421407
The extended huckel theory (EHT)-based NEGF method is applied to perform atomistic quantum transport simulation of Schottky and…
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2005
2005
Adsorption of CO on PtBi2 and PtBi surfaces
Melania Oana
,
R. Hoffmann
,
H. Abruña
,
F. Disalvo
2005
Corpus ID: 54997351
2005
2005
Atomistic Modeling of Metal-Nanotube Contacts
D. Kienle
,
Avik W. Ghosh
2005
Corpus ID: 119818692
The scaling-down of devices to the atomistic scale lets them operate close to their ballistic limit. At these dimensions the…
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2002
2002
Experimental and theoretical STM imaging of xylene isomers on Pd(111)
D. Futaba
,
J. Landry
,
A. Loui
,
S. Chiang
2002
Corpus ID: 36608308
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…
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2000
2000
Parallel Processing of Molecular Geometry Parameter Optimization by Extended Huckel Method–An Attempt of Simple Fast Generation of Molecular Structure –
Sumie Tajima
,
T. Katagiri
,
Y. Kanada
,
U. Nagashima
2000
Corpus ID: 62207704
In order to have an initial molecular geometry simply and fast, we modified the extended H¨uckel method and developed a geometry…
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1994
1994
Fast geometry optimization using a modified extended Hückel method: Results for molecules containing H, C, N, O, and F
S. L. Dixon
,
P. Jurs
Journal of Computational Chemistry
1994
Corpus ID: 206038169
A semiempirically parameterized version of the extended Hückel molecular orbital method has been combined with an efficient quasi…
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1982
1982
Erich Hückel, 9 August 1896 - 16 February 1980
H. Hartmann
,
H. C. Longuet-Higgins
Biographical Memoirs of Fellows of the Royal…
1982
Corpus ID: 56505952
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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