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List of works by Claudia Draxl

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Reproducibility in density functional theory calculations of solids

scientific article
Big data of materials science: critical role of the descriptor

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

scientific article published on 26 November 2012
exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

scientific article (publication date: 19 August 2014)
Organic/inorganic hybrid materials: challenges for ab initio methodology

scientific article published on 29 August 2014
Confined Pyrolysis within Metal-Organic Frameworks To Form Uniform Ru3 Clusters for Efficient Oxidation of Alcohols

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

scientific article published in Physical Review Letters
The NOMAD Laboratory: From Data Sharing to Artificial Intelligence

scholarly article published 27 March 2019
Carbon nitride supported Fe2 cluster catalysts with superior performance for alkene epoxidation.

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

scientific article published on 2 February 2017
Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN.

scientific article published on 21 August 2015
Evidence of Hybrid Excitons in Weakly Interacting Nanopeapods

scientific article published on 29 July 2013
Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme

scientific article published on 7 April 2015
Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions

scientific article published in December 2016
Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs

scientific article published on 01 December 2018
Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface

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

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

scientific article published on 15 March 2017
Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction

scientific article published on 4 August 2017
Mapping Atomic Orbitals with the Transmission Electron Microscope: Images of Defective Graphene Predicted from First-Principles Theory

scientific article published on 14 July 2016
Correction to “Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface”

scholarly article published in Journal of Physical Chemistry C
Light Controls Polymorphism in Thin Films of Sexithiophene

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

scientific article published on 01 February 2019
Polymorphism in α-sexithiophene crystals: relative stability and transition path

scientific article published on 16 May 2016
OPTIMADE, an API for exchanging materials data

scientific article published on 12 August 2021
Graphene-modulated photo-absorption in adsorbed azobenzene monolayers

scientific article published in February 2017
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
Titanium induced polarity inversion in ordered (In,Ga)N/GaN nanocolumns.

scientific article published on 13 January 2016
Accurate all-electronG0W0quasiparticle energies employing the full-potential augmented plane-wave method

scholarly article in Physical Review B, vol. 94 no. 3, July 2016
Computational materials: Open data settled in materials theory

scientific article published on August 2017
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
Correction to “Exciton-Dominated Core-Level Absorption Spectra of Hybrid Organic–Inorganic Lead Halide Perovskites”

scientific article published on 01 June 2018
Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects

scientific article published in 2021
Rigamontiet al.Reply:

scientific article published in Physical Review Letters
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
Vibrational Effects in X-ray Absorption Spectra of Two-Dimensional Layered Materials

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

scientific article published in 2020
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
Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x

Similarity of materials and data-quality assessment by fingerprinting

scientific article published in 2022
Optical spectra from molecules to crystals: Insight from many-body perturbation theory

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

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

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

scientific article published on 3 October 2023
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

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