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Growth of carbon nanotubes on metal nanoparticles : A microscopic mechanism from ab initio molecular dynamics simulations

Physical review letters, 2005-08, Vol.95 (9), p.096103.1-096103.4, Article 096103

2005

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Crystal Structure of Carbon Dioxide at High Pressure: “Superhard” Polymeric Carbon Dioxide

Physical review letters, 1999-12, Vol.83 (26), p.5527-5530

1999

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High-Pressure Molecular Phases of Solid Carbon Dioxide

Physical review letters, 2003-08, Vol.91 (6), Article 065501

2003

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Visual Analysis of Inter-Process Communication for Large-Scale Parallel Computing

IEEE transactions on visualization and computer graphics, 2009-11, Vol.15 (6), p.1129-1136

2009

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Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study

Journal of the American Chemical Society, 2008-02, Vol.130 (6), p.1871-1878

2008

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Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II

The Journal of chemical physics, 2004-09, Vol.121 (11), p.5400-5409

2004

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Adaptive Riemannian Metric for Plane-Wave Electronic-Structure Calculations

Europhysics letters, 1992-08, Vol.19 (7), p.617-622

Gygi, F

1992

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Towards an assessment of the accuracy of density functional theory for first principles simulations of water

The Journal of chemical physics, 2004-01, Vol.120 (1), p.300-311

2004

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Self-healing of CdSe nanocrystals: first-principles calculations

Physical review letters, 2004-05, Vol.92 (21), p.217401-217401, Article 217401

2004

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A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

The Journal of chemical physics, 2006-02, Vol.124 (7), p.074103-074103-12

2006

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Polaron formation and symmetry breaking

Chemical physics letters, 2003-06, Vol.374 (1), p.7-12

2003

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Quasiparticle energies in semiconductors: self-energy correction to the local-density approximation

Physical review letters, 1989-05, Vol.62 (18), p.2160-2163

1989

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The solvation of Na+ in water: First-principles simulations

The Journal of chemical physics, 2000-09, Vol.113 (11), p.4668-4673

2000

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Quantum Mechanical Simulations of Microfracture in a Complex Material

Physical review letters, 1999-04, Vol.82 (17), p.3476-3479

1999

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Competing phases, strong electron-phonon interaction, and superconductivity in elemental calcium under high pressure

Physical review. B, Condensed matter and materials physics, 2009-11, Vol.80 (18), Article 184515

2009

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Density functional theory for efficient ab initio molecular dynamics simulations in solution

Journal of computational chemistry, 2002-04, Vol.23 (6), p.662-666

2002

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Water under pressure

Physical review letters, 2000-03, Vol.84 (11), p.2429-2432

2000

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A First-Principles Molecular Dynamics Study of Calcium in Water

Chemphyschem, 2005-09, Vol.6 (9), p.1745-1749

2005

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A first principles simulation of rigid water

The Journal of chemical physics, 2004-03, Vol.120 (11), p.5192-5198

2004

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Linear-scaling first-principles molecular dynamics with plane-waves accuracy

Physical review. B, Condensed matter and materials physics, 2006-03, Vol.73 (11), Article 115124

2006

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An ab initio study of DNA base pair hydrogen bonding: a comparison of plane-wave versus Gaussian-type function methods

Chemical physics letters, 1999-10, Vol.312 (5), p.548-555

1999

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A first principles molecular dynamics simulation of the hydrated magnesium ion

Chemical physics letters, 2001-08, Vol.343 (5), p.549-555

2001

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Theoretical study of the ( 3 × 2 ) reconstruction of β -SiC(001)

Physical review. B, Condensed matter, 1999-08, Vol.60 (8), p.R5129-R5132

1999

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Melting of lithium hydride under pressure

Physical review letters, 2003-10, Vol.91 (17), p.175502-175502, Article 175502

2003

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Ab initio simulation in extreme conditions

Materials today (Kidlington, England), 2005-11, Vol.8 (11), p.26-32

2005

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Growth of carbon nanotubes on metal nanoparticles : A microscopic mechanism from ab initio molecular dynamics simulations

Crystal Structure of Carbon Dioxide at High Pressure: “Superhard” Polymeric Carbon Dioxide

High-Pressure Molecular Phases of Solid Carbon Dioxide

Visual Analysis of Inter-Process Communication for Large-Scale Parallel Computing

Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study

Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II

Adaptive Riemannian Metric for Plane-Wave Electronic-Structure Calculations

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

Self-healing of CdSe nanocrystals: first-principles calculations

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

Polaron formation and symmetry breaking

Quasiparticle energies in semiconductors: self-energy correction to the local-density approximation

The solvation of Na+ in water: First-principles simulations

Quantum Mechanical Simulations of Microfracture in a Complex Material

Competing phases, strong electron-phonon interaction, and superconductivity in elemental calcium under high pressure

Density functional theory for efficient ab initio molecular dynamics simulations in solution

Water under pressure

A First-Principles Molecular Dynamics Study of Calcium in Water

A first principles simulation of rigid water

Linear-scaling first-principles molecular dynamics with plane-waves accuracy

An ab initio study of DNA base pair hydrogen bonding: a comparison of plane-wave versus Gaussian-type function methods

A first principles molecular dynamics simulation of the hydrated magnesium ion

Theoretical study of the ( 3 × 2 ) reconstruction of β -SiC(001)

Melting of lithium hydride under pressure

Ab initio simulation in extreme conditions

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