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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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Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

Catalysis letters, 2011-08, Vol.141 (8), p.1067-1071

2011

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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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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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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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One-dimensional metallic edge states in MoS2

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

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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Softening of nanocrystalline metals at very small grain sizes

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

1998

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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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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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Partly occupied wannier functions

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

2005

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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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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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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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Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions

The journal of physical chemistry. B, 2011-08, Vol.115 (30), p.9410-9416

2011

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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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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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Adsorption-induced restructuring of gold nanochains

Physical review. B, Condensed matter, 2002-08, Vol.66 (8), Article 081405

2002

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Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping

Journal of physical chemistry. C, 2009-07, Vol.113 (28), p.12301-12308

2009

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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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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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Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

Physica Status Solidi (b), 2010-12, Vol.247 (11-12), p.2678-2682

2010

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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

Finite Size Effects in Chemical Bonding: From Small Clusters to Solids

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

Combined electronic structure and evolutionary search approach to materials design

Conduction mechanism in a molecular hydrogen contact

One-dimensional metallic edge states in MoS2

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

Softening of nanocrystalline metals at very small grain sizes

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

Four-atom period in the conductance of monatomic Al wires

Partly occupied wannier functions

Real-space grid implementation of the projector augmented wave method

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

Partly occupied Wannier functions : Construction and applications

Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions

Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters

A Maximum in the Strength of Nanocrystalline Copper

Adsorption-induced restructuring of gold nanochains

Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping

Electronic shell structure and chemisorption on gold nanoparticles

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

Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

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