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Vienna Ab initio Simulation Package
Known as:
Vienna Ab-initio Software Package
, Vienna Ab initio Software Package
, Vienna Ab-initio Simulation Package
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The Vienna Ab-initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using…
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Related topics
Related topics
11 relations
Ab initio quantum chemistry methods
Basis set (chemistry)
CASTEP
Coupled cluster
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Broader (1)
Computational physics
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces
C. Braun
,
S. Sanna
,
W. Schmidt
2015
Corpus ID: 29166178
Density functional theory is used to study the adsorption of 4′-n-octyl-4-cyanobiphenyl (8CB) liquid crystal molecules on the…
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2013
2013
A Mechanistic Study of Graphene Fluorination
Sung-Sik Lee
,
S. Jang
,
+4 authors
Sungyul Lee
2013
Corpus ID: 101434169
We describe the mechanism of graphene fluorination by XeF2, calculated here by a periodic plane-wave DFT. We find that the…
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2013
2013
Memory Effects on Iron Oxide Filled Carbon Nanotubes
C. Cava
2013
Corpus ID: 35207642
In this Licentiate Thesis, the properties and effects of iron and iron oxide filled carbon nanotube (Fe-CNT) memories are…
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2012
2012
Mapping the shape and phase of palladium nanocatalysts
A. S. Barnard
2012
Corpus ID: 95965950
Understanding the size, shape and morphological transformations that may occur under different temperature conditions is vital to…
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2010
2010
Finite-size modelling of electrodes for quantum transport calculations using k-space ab initio techniques
Björn Oetzel
,
F. Bechstedt
,
K. Hannewald
Computer Physics Communications
2010
Corpus ID: 17104347
2007
2007
Voltage Space Vector Control System of Vienna Rectifier I
G. Radomski
EUROCON Conference
2007
Corpus ID: 35414126
Theoretical background of control method for Vienna rectifier I has been presented in the paper. Proposed method involves space…
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Highly Cited
2006
Highly Cited
2006
Self-catalyzed hydrogenation and dihydrogen adsorption on titanium carbide nanoparticles
Yufeng Zhao
,
A. Dillon
,
Yong‐Hyun Kim
,
M. Heben
,
Shengbai Zhang
2006
Corpus ID: 53370854
2006
2006
Local structures and electronic structures of Hf ? O ? N thin films: x‐ray absorption fine structure study and first‐principles calculations
Sung Kwan Kim
,
Yangsoo Kim
,
K. No
2006
Corpus ID: 54690127
The local structures of Hf–O–N thin films were analyzed using an extended x-ray absorption fine structure (EXAFS) study of the Hf…
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2001
2001
Ab initio density functional study of phase stability and noncollinear magnetism in Mn
D. Hobbs
,
J. Hafner
2001
Corpus ID: 33236903
The crystalline and magnetic structures of all known polymorphs of Mn have been investigated using generalized spin-density…
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1998
1998
A tight-binding molecular dynamics study of NimSin binary clusters
A. Andriotis
,
M. Menon
,
G. Froudakis
,
Z. Fthenakis
,
J. Lowther
1998
Corpus ID: 26791385
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