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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 
The Vienna Ab-initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using… Expand
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Papers overview

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2017
2017
We have performed a theoretical study of the Li/Li6PS5Cl interface and showed the ability of the applied computational methods to… Expand
2017
2017
Metal-free carbon quantum dots (CQDs) have attracted great interest, but the rapid preparation of doped CQDs with tunable optical… Expand
Highly Cited
2016
Highly Cited
2016
Very recently, two-dimensional (2D) boron sheets (borophene) with rectangular structures were grown successfully on single… Expand
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2016
2016
Author(s): Hallsteinsen, I; Moreau, M; Grutter, A; Nord, M; Vullum, PE; Gilbert, DA; Bolstad, T; Grepstad, JK; Holmestad, R… Expand
Highly Cited
2013
Highly Cited
2013
Chalcogen bonding has been investigated in terms of the electron density distribution ρ(r) around chalcogen atoms. The evolution… Expand
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2013
2013
We describe the mechanism of graphene fluorination by XeF2, calculated here by a periodic plane-wave DFT. We find that the… Expand
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Highly Cited
2012
Highly Cited
2012
Using ab initio MD simulations and energy calculations, we investigate the diffusivity, stability, and electrochemical window of… Expand
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2010
2010
Abstract We study Li on graphene using the Vienna ab initio Simulation Package employing the projector-augmented wave method… Expand
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2007
2007
Phase stabilities of Hf–Si–O and Zr–Si–O have been studied with first-principles and thermodynamic modeling. From the obtained… Expand
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1998
1998
Abstract A transferable tight-binding parametrization of the Ni–Si interactions, from small binary Ni m Si n clusters to bulk… Expand
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