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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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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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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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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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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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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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Adsorption-induced restructuring of gold nanochains

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

2002

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Fully self-consistent GW calculations for molecules

Physical review. B, Condensed matter and materials physics, 2010-02, Vol.81 (8), Article 085103

2010

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Stretching dependence of the vibration modes of a single-molecule Pt − H 2 − Pt bridge

Physical review. B, Condensed matter and materials physics, 2005-04, Vol.71 (16), Article 161402

2005

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Localized atomic basis set in the projector augmented wave method

Physical review. B, Condensed matter and materials physics, 2009-11, Vol.80 (19), Article 195112

2009

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Forces and conductances in a single-molecule bipyridine junction

Physical review. B, Condensed matter and materials physics, 2005-12, Vol.72 (24), Article 241401

2005

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Atomic-scale determination of misfit dislocation loops at metal-metal interfaces

Physical review letters, 1995-07, Vol.75 (3), p.489-492

1995

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Initial growth of Au on Ni(110) : surface alloying of immiscible metals

Physical review letters, 1993-08, Vol.71 (5), p.754-757

1993

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Quantized conductance in an atom-sized point contact

Physical review letters, 1994-04, Vol.72 (14), p.2251-2254

1994

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Density Functional Simulation of a Breaking Nanowire

Physical review letters, 1999-02, Vol.82 (7), p.1538-1541

1999

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Role of nonlocal exchange correlation in activated adsorption

Physical review letters, 1993-06, Vol.70 (25), p.3971-3974

1993

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Adsorption-induced step formation

Physical review letters, 2001-09, Vol.87 (12), p.126102-126102, Article 126102

2001

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Determination of the of rate cross slip of screw dislocations

Physical review letters, 2000-10, Vol.85 (18), p.3866-3869

2000

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Nonlocal screening of plasmons in graphene by semiconducting and metallic substrates: first-principles calculations

Physical review letters, 2011-04, Vol.106 (14), p.146803-146803, Article 146803

2011

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Bayesian error estimation in density-functional theory

One-dimensional metallic edge states in MoS2

Conduction mechanism in a molecular hydrogen contact

Combined electronic structure and evolutionary search approach to materials design

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

Partly occupied wannier functions

Four-atom period in the conductance of monatomic Al wires

Real-space grid implementation of the projector augmented wave method

Partly occupied Wannier functions : Construction and applications

Chain formation of metal atoms

Electronic shell structure and chemisorption on gold nanoparticles

Adsorption-induced restructuring of gold nanochains

Fully self-consistent GW calculations for molecules

Stretching dependence of the vibration modes of a single-molecule Pt − H 2 − Pt bridge

Localized atomic basis set in the projector augmented wave method

Forces and conductances in a single-molecule bipyridine junction

Atomic-scale determination of misfit dislocation loops at metal-metal interfaces

Initial growth of Au on Ni(110) : surface alloying of immiscible metals

Quantized conductance in an atom-sized point contact

Density Functional Simulation of a Breaking Nanowire

Role of nonlocal exchange correlation in activated adsorption

Adsorption-induced step formation

Determination of the of rate cross slip of screw dislocations

Nonlocal screening of plasmons in graphene by semiconducting and metallic substrates: first-principles calculations

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