List of works - Claudia Draxl

Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

scientific article published on 4 August 2017

Accurate all-electronG0W0quasiparticle energies employing the full-potential augmented plane-wave method ⬇️

scholarly article in Physical Review B, vol. 94 no. 3, July 2016

Atomic signatures of local environment from core-level spectroscopy inβ−Ga2O3 ⬇️

scholarly article in Physical Review B, vol. 94 no. 7, August 2016

Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES

scientific article published in 2021

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

scholarly article in Physical Review B, vol. 86 no. 8, August 2012

Bethe–Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code

scientific article published in 2019

Big data of materials science: critical role of the descriptor ⬇️

scientific article

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

scholarly article in Physical Review B, vol. 92 no. 20, November 2015

Carbon nitride supported Fe2 cluster catalysts with superior performance for alkene epoxidation.

scientific article

Computational materials: Open data settled in materials theory

scientific article published on August 2017

Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN. ⬇️

scientific article published on 21 August 2015

Confined Pyrolysis within Metal-Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols

scientific article

Correction to “Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites”

scientific article published on 01 June 2018

Correction to “Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface”

scholarly article published in Journal of Physical Chemistry C

Coupling of Hubbard fermions with phonons in La 2 CuO 4 : A combined study using density-functional theory and the generalized tight-binding method

Crystal-Phase Quantum Wires: One-Dimensional Heterostructures with Atomically Flat Interfaces

scientific article published on 19 December 2017

Diffusive and massive phase transformations in Ti–Al–Nb alloys – Modelling and experiments

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

scholarly article in Physical Review B, vol. 88 no. 19, November 2013

Ehrenfest dynamics implemented in the all-electron package exciting

scientific article published in 2022

ElaStic: A tool for calculating second-order elastic constants from first principles

article by Rostam Golesorkhtabar et al published August 2013 in Computer Physics Communications

Electric-Magneto-Optical Kerr Effect in a Hybrid Organic-Inorganic Perovskite

scientific article published on 30 August 2017

Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory

Enhanced Light-Matter Interaction in Graphene/h-BN van der Waals Heterostructures ⬇️

scientific article published on 15 March 2017

Epitaxial growth of π-stacked perfluoropentacene on graphene-coated quartz

scientific article published on 26 November 2012

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

scientific article published on 7 April 2015

Evidence of Hybrid Excitons in Weakly Interacting Nanopeapods

scientific article published on 29 July 2013

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites.

scientific article published on 23 March 2018

Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface

First-principles study on lattice instabilities and structural phase transitions in Ba doped La2CuO4

GIMS: Graphical Interface for Materials Simulations

scientific article published on 07 January 2021

Graphene-modulated photo-absorption in adsorbed azobenzene monolayers

scientific article published in February 2017

How a Ferroelectric Layer Can Tune a Two-Dimensional Electron Gas at the Interface of LaInO3 and BaSnO3: A First-Principles Study

scientific article published in 2023

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

scientific article published on 01 February 2019

Influence of Polymorphism on the Electronic Structure of Ga2O3

scientific article published in 2020

LayerOptics : Microscopic modeling of optical coefficients in layered materials ⬇️

Light Controls Polymorphism in Thin Films of Sexithiophene

Magnetic Control of Spin-Orbit Fields: A First-Principles Study ofFe/GaAsJunctions

scientific article published in Physical Review Letters

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

scientific article published on 14 July 2016

Molecular structure of the substrate-induced thin-film phase of tetracene

OPTIMADE, an API for exchanging materials data

scientific article published on 12 August 2021

Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions ⬇️

scientific article published in December 2016

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

scholarly article in Physical Review B, vol. 92 no. 20, November 2015

Organic/inorganic hybrid materials: challenges for ab initio methodology

scientific article published on 29 August 2014

Phonon-assisted damping of plasmons in three- and two-dimensional metals

scholarly article in Physical Review B, vol. 97 no. 20, May 2018

Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs

scientific article published on 01 December 2018

Polymorphism in α-sexithiophene crystals: relative stability and transition path ⬇️

scientific article published on 16 May 2016

Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x

Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized peapod structures

scholarly article in Physical Review B, vol. 86 no. 15, October 2012

Publisher's Note: “Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES” [Appl. Phys Rev. 8, 011408 (2021)]

scientific article published in 2021

Reproducibility in density functional theory calculations of solids

scientific article

Rigamontiet al.Reply:

scientific article published in Physical Review Letters

Similarity of materials and data-quality assessment by fingerprinting

scientific article published in 2022

Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation

scientific article published on 06 August 2020

Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures

scientific article published on 2 February 2017

State-of-Matter-Dependent Charge-Transfer Interactions between Planar Molecules for Doping Applications

The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment

scientific article published on 9 July 2013

The LDA-1/2 Method Applied to Atoms and Molecules

scientific article published on 29 August 2018

The NOMAD Laboratory: From Data Sharing to Artificial Intelligence

scholarly article published 27 March 2019

The influence of interstitial carbon on the γ-surface in austenite

Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects

scientific article published in 2021

TiO2(100)/Al2O3(0001) interface: A first-principles study supported by experiment

scholarly article in Physical Review B, vol. 86 no. 20, November 2012

Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations

scientific article published on 3 October 2023

Titanium induced polarity inversion in ordered (In,Ga)N/GaN nanocolumns.

scientific article published on 13 January 2016

Ultrafast Hot Phonon Dynamics in MgB_{2} Driven by Anisotropic Electron-Phonon Coupling

scientific article published on 01 February 2020

Understanding the effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers

scientific article published on 30 June 2017

Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

scientific article (publication date: 19 August 2014)

List of works by Claudia Draxl

Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

Accurate all-electronG0W0quasiparticle energies employing the full-potential augmented plane-wave method ⬇️

Atomic signatures of local environment from core-level spectroscopy inβ−Ga2O3 ⬇️

Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES

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

Bethe–Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code

Big data of materials science: critical role of the descriptor ⬇️

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

Carbon nitride supported Fe2 cluster catalysts with superior performance for alkene epoxidation.

Computational materials: Open data settled in materials theory

Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN. ⬇️

Confined Pyrolysis within Metal-Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols

Correction to “Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites”

Correction to “Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface”

Coupling of Hubbard fermions with phonons in La 2 CuO 4 : A combined study using density-functional theory and the generalized tight-binding method

Crystal-Phase Quantum Wires: One-Dimensional Heterostructures with Atomically Flat Interfaces

Diffusive and massive phase transformations in Ti–Al–Nb alloys – Modelling and experiments

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

Ehrenfest dynamics implemented in the all-electron package exciting

ElaStic: A tool for calculating second-order elastic constants from first principles

Electric-Magneto-Optical Kerr Effect in a Hybrid Organic-Inorganic Perovskite

Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory

Enhanced Light-Matter Interaction in Graphene/h-BN van der Waals Heterostructures ⬇️

Epitaxial growth of π-stacked perfluoropentacene on graphene-coated quartz

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

Evidence of Hybrid Excitons in Weakly Interacting Nanopeapods

Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic-Inorganic Lead Halide Perovskites.

Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface

First-principles study on lattice instabilities and structural phase transitions in Ba doped La2CuO4

GIMS: Graphical Interface for Materials Simulations

Graphene-modulated photo-absorption in adsorbed azobenzene monolayers

How a Ferroelectric Layer Can Tune a Two-Dimensional Electron Gas at the Interface of LaInO<sub>3</sub> and BaSnO<sub>3</sub>: A First-Principles Study

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

Influence of Polymorphism on the Electronic Structure of Ga<sub>2</sub>O<sub>3</sub>

LayerOptics : Microscopic modeling of optical coefficients in layered materials ⬇️

Light Controls Polymorphism in Thin Films of Sexithiophene

Magnetic Control of Spin-Orbit Fields: A First-Principles Study ofFe/GaAsJunctions

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

Molecular structure of the substrate-induced thin-film phase of tetracene

OPTIMADE, an API for exchanging materials data

Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions ⬇️

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

Organic/inorganic hybrid materials: challenges for ab initio methodology

Phonon-assisted damping of plasmons in three- and two-dimensional metals

Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs

Polymorphism in α-sexithiophene crystals: relative stability and transition path ⬇️

Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x

Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized peapod structures

Publisher's Note: “Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES” [Appl. Phys Rev. <b>8</b>, 011408 (2021)]

Reproducibility in density functional theory calculations of solids

Rigamontiet al.Reply:

Similarity of materials and data-quality assessment by fingerprinting

Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation

Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures

State-of-Matter-Dependent Charge-Transfer Interactions between Planar Molecules for Doping Applications

The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment

The LDA-1/2 Method Applied to Atoms and Molecules

The NOMAD Laboratory: From Data Sharing to Artificial Intelligence

The influence of interstitial carbon on the γ-surface in austenite

Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects

TiO2(100)/Al2O3(0001) interface: A first-principles study supported by experiment

Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations

Titanium induced polarity inversion in ordered (In,Ga)N/GaN nanocolumns.

Ultrafast Hot Phonon Dynamics in MgB_{2} Driven by Anisotropic Electron-Phonon Coupling

Understanding the effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers

Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials

exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory