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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

Is this relevant?

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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