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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Journal of physics. Condensed matter, 2010-06, Vol.22 (25), p.253202-253202

2010

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Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

The Journal of chemical physics, 2010-02, Vol.132 (7), p.071101-071101

2010

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Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6010-6022

2017

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Bayesian error estimation in density-functional theory

Physical review letters, 2005-11, Vol.95 (21), p.216401.1-216401.4, Article 216401

2005

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Benchmark density functional theory calculations for nanoscale conductance

The Journal of chemical physics, 2008-03, Vol.128 (11), p.114714-114714-8

2008

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A Maximum in the Strength of Nanocrystalline Copper

Science (American Association for the Advancement of Science), 2003-09, Vol.301 (5638), p.1357-1359

2003

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Softening of nanocrystalline metals at very small grain sizes

Nature (London), 1998-02, Vol.391 (6667), p.561-563

1998

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One-dimensional metallic edge states in MoS2

Physical review letters, 2001-11, Vol.87 (19), p.196803-196803

2001

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Conduction mechanism in a molecular hydrogen contact

Physical review letters, 2005-01, Vol.94 (3), p.036807.1-036807.4, Article 036807

2005

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Combined electronic structure and evolutionary search approach to materials design

Physical review letters, 2002-06, Vol.88 (25 Pt 1), p.255506-255506, Article 255506

2002

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Containment system for experiments on radioactive and other hazardous materials in a Paris-Edinburgh press

Review of scientific instruments, 2015-11, Vol.86 (11)

2015

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Mechanical Properties and Formation Mechanisms of a Wire of Single Gold Atoms

Physical review letters, 2001-07, Vol.87 (2), Article 026101

2001

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Matching conditions in the quasicontinuum method: Removal of the error introduced at the interface between the coarse-grained and fully atomistic region

Physical review. B, Condensed matter and materials physics, 2004-06, Vol.69 (21), Article 214104

2004

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Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

Modelling and simulation in materials science and engineering, 2014-07, Vol.22 (5), p.55007-14

2014

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Partly occupied wannier functions

Physical review letters, 2005-01, Vol.94 (2), p.026405.1-026405.4, Article 026405

2005

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Four-atom period in the conductance of monatomic Al wires

Physical review letters, 2003-10, Vol.91 (14), p.146801-146801, Article 146801

2003

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Real-space grid implementation of the projector augmented wave method

Physical review. B, Condensed matter and materials physics, 2005-01, Vol.71 (3), p.035109.1-035109.11, Article 035109

2005

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Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters

Nanotechnology, 2003-03, Vol.14 (3), p.385-389

2003

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Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen

Nature (London), 1999-03, Vol.398 (6723), p.134-136

1999

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Comparative study of anchoring groups for molecular electronics: structure and conductance of Au-S-Au and Au-NH(2)-Au junctions

Journal of physics. Condensed matter, 2008-09, Vol.20 (37), p.374101-374101

2008

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Detection of dusty plasma near the E-ring of Saturn

Planetary and space science, 2009-12, Vol.57 (14), p.1795-1806

2009

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Partly occupied Wannier functions : Construction and applications

Physical review. B, Condensed matter and materials physics, 2005-09, Vol.72 (12), p.125119.1-125119.11, Article 125119

2005

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Measurement setup for the simultaneous determination of diffusivity and Seebeck coefficient in a multi-anvil apparatus

Review of scientific instruments, 2012-09, Vol.83 (9), p.093903-093903

2012

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Chain formation of metal atoms

Physical review letters, 2001-12, Vol.87 (26), p.266101-266101, Article 266101

2001

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Electronic shell structure and chemisorption on gold nanoparticles

Physical review. B, Condensed matter and materials physics, 2011-12, Vol.84 (24), Article 245429

2011

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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Bayesian error estimation in density-functional theory

Benchmark density functional theory calculations for nanoscale conductance

A Maximum in the Strength of Nanocrystalline Copper

Softening of nanocrystalline metals at very small grain sizes

One-dimensional metallic edge states in MoS2

Conduction mechanism in a molecular hydrogen contact

Combined electronic structure and evolutionary search approach to materials design

Containment system for experiments on radioactive and other hazardous materials in a Paris-Edinburgh press

Mechanical Properties and Formation Mechanisms of a Wire of Single Gold Atoms

Matching conditions in the quasicontinuum method: Removal of the error introduced at the interface between the coarse-grained and fully atomistic region

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure

Partly occupied wannier functions

Four-atom period in the conductance of monatomic Al wires

Real-space grid implementation of the projector augmented wave method

Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters

Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen

Comparative study of anchoring groups for molecular electronics: structure and conductance of Au-S-Au and Au-NH(2)-Au junctions

Detection of dusty plasma near the E-ring of Saturn

Partly occupied Wannier functions : Construction and applications

Measurement setup for the simultaneous determination of diffusivity and Seebeck coefficient in a multi-anvil apparatus

Chain formation of metal atoms

Electronic shell structure and chemisorption on gold nanoparticles

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