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ONETEP

ONETEP is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal… Expand
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Papers overview

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2017
2017
Statistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic… Expand
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2015
2015
We present an approach for computing Landauer–Buttiker ballistic electronic transport for multi-lead devices containing thousands… Expand
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2015
2015
Abstract The high experimental control over inorganic Imogolite-like open-ended nanotubes (Imo-NTs) composition, dimensions and… Expand
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2013
2013
Recently, variants of implicit solvation models for first principles electronic structure calculations based on a direct solution… Expand
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Review
2010
Review
2010
ONETEP is a linear-scaling code for performing first-principles totalenergy calculations within density-functional theory (DFT… Expand
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2010
2010
A modification of the MM-PBSA technique for calculating binding affinities of biomolecular complexes is presented. Classical… Expand
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2009
2009
ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines… Expand
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2008
2008
While density functional theory (DFT) allows accurate quantum mechanical simulations from first principles in molecules and… Expand
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Review
2008
Review
2008
ONETEP is a linear scaling code for performing first-principles total energy calculations within density-functional theory (DFT… Expand
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Review
2006
Review
2006
An overview of the ONETEP (Order-N Electronic Total Energy Package) code is presented, focusing on the twin aims of overall… Expand
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