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Big data of materials science: critical role of the descriptor

Physical review letters, 2015-03, Vol.114 (10), p.105503-105503, Article 105503

2015

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Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme

Physical review letters, 2015-04, Vol.114 (14), p.146402-146402, Article 146402

2015

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Effect of rhenium on the dislocation core structure in tungsten

Physical review letters, 2010-05, Vol.104 (19), p.195503-195503, Article 195503

2010

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Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Physical review. B, Condensed matter and materials physics, 2012-08, Vol.86 (8), Article 085107

2012

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Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts

Physical review letters, 2019-02, Vol.122 (4), p.046101-046101, Article 046101

2019

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Optical spectra from molecules to crystals: Insight from many-body perturbation theory

Physical review. B, Condensed matter and materials physics, 2015-11, Vol.92 (20), Article 205126

2015

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Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype

Physical review letters, 2007-10, Vol.99 (17), p.176401-176401, Article 176401

2007

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Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers

Physical review. B, Condensed matter and materials physics, 2015-11, Vol.92 (20), Article 205105

2015

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Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors

Physical review letters, 2008-09, Vol.101 (10), p.106404-106404, Article 106404

2008

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Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling

Physical review letters, 2020-02, Vol.124 (7), p.1

2020

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Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN

Physical review letters, 2015-08, Vol.115 (8), p.085503-085503, Article 085503

2015

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Lowest optical excitations in molecular crystals: bound excitons versus free electron-hole pairs in anthracene

Physical review letters, 2004-04, Vol.92 (14), p.147402-147402, Article 147402

2004

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Suppression of electron-hole correlations in 3D polymer materials

Physical review letters, 2002-07, Vol.89 (5), p.056405-056405, Article 056405

2002

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Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates

Physical review letters, 2023-04, Vol.130 (16), p.166402-166402, Article 166402

2023

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Cohesive and surface energies of π -conjugated organic molecular crystals: A first-principles study

Physical review. B, Condensed matter and materials physics, 2008-06, Vol.77 (24), Article 245316

2008

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Ultrafast Hot Phonon Dynamics in MgB 2 Driven by Anisotropic Electron-Phonon Coupling

Physical review letters, 2020-02, Vol.124 (7), Article 077001

2020

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Density-functional study for the oligomers of poly( para -phenylene): Band structures and dielectric tensors

Physical review. B, Condensed matter, 1999-09, Vol.60 (11), p.7891-7898

1999

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Oligoacene exciton binding energies : Their dependence on molecular size

Physical review. B, Condensed matter and materials physics, 2005-02, Vol.71 (8), p.081202.1-081202.4, Article 081202

2005

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Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene

Physical review. B, Condensed matter and materials physics, 2011-08, Vol.84 (8), Article 085437

2011

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Magnetic control of spin-orbit fields: a first-principles study of Fe/GaAs junctions

Physical review letters, 2013-07, Vol.111 (3), p.036603-036603, Article 036603

2013

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Dynamic structure factors of Cu, Ag, and Au: Comparative study from first principles

Physical review. B, Condensed matter and materials physics, 2013-11, Vol.88 (19), Article 195124

2013

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Measurement and density functional calculations of optical constants of Ag and Au from infrared to vacuum ultraviolet wavelengths

Physical review. B, Condensed matter and materials physics, 2008-04, Vol.77 (16), Article 161404

2008

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Optical absorption spectra of semiconductors and insulators including electron-hole correlations: An ab initio study within the LAPW method

Physical review. B, Condensed matter, 2002-10, Vol.66 (16), Article 165105

2002

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Mapping Atomic Orbitals with the Transmission Electron Microscope: Images of Defective Graphene Predicted from First-Principles Theory

Physical review letters, 2016-07, Vol.117 (3), p.036801-036801, Article 036801

2016

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Phase transition and electronic properties of fluorene: A joint experimental and theoretical high-pressure study

Physical review. B, Condensed matter and materials physics, 2006-01, Vol.73 (2), Article 024109

2006

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Big data of materials science: critical role of the descriptor

Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme

Effect of rhenium on the dislocation core structure in tungsten

Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts

Optical spectra from molecules to crystals: Insight from many-body perturbation theory

Importance of van der Waals interaction for organic molecule-metal junctions: adsorption of thiophene on Cu(110) as a prototype

Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers

Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors

Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling

Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN

Lowest optical excitations in molecular crystals: bound excitons versus free electron-hole pairs in anthracene

Suppression of electron-hole correlations in 3D polymer materials

Partial Order-Disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates

Cohesive and surface energies of π -conjugated organic molecular crystals: A first-principles study

Ultrafast Hot Phonon Dynamics in MgB 2 Driven by Anisotropic Electron-Phonon Coupling

Density-functional study for the oligomers of poly( para -phenylene): Band structures and dielectric tensors

Oligoacene exciton binding energies : Their dependence on molecular size

Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene

Magnetic control of spin-orbit fields: a first-principles study of Fe/GaAs junctions

Dynamic structure factors of Cu, Ag, and Au: Comparative study from first principles

Measurement and density functional calculations of optical constants of Ag and Au from infrared to vacuum ultraviolet wavelengths

Optical absorption spectra of semiconductors and insulators including electron-hole correlations: An ab initio study within the LAPW method

Mapping Atomic Orbitals with the Transmission Electron Microscope: Images of Defective Graphene Predicted from First-Principles Theory

Phase transition and electronic properties of fluorene: A joint experimental and theoretical high-pressure study

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