Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW

All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies

(2022) Yi Yao et al.   Journal of Chemical Theory and Computation

All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems

(2021) Tianyu Zhu et al.   Journal of Chemical Theory and Computation

The nuts and bolts of core-hole constrained Ab-Initio Simulation for K-shell X-ray photoemission and adsorption spectra

(2021) Benedikt Klein et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Practical guides for x-ray photoelectron spectroscopy (XPS): Interpreting the carbon 1s spectrum

(2021) Thomas R. Gengenbach et al.   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets

(2021) Jan Wilhelm et al.   Journal of Chemical Theory and Computation

The Degree of Oxidation of Graphene Oxide

(2021) Alexandra Carvalho et al.   Nanomaterials

All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks

(2021) Xinguo Ren et al.   Physical Review Materials

Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach

(2021) Ivan Duchemin et al.   Journal of Chemical Theory and Computation

Molecular excited states through a machine learning lens

(2021) Pavlo O. Dral et al.   Nature Reviews Chemistry

Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations

(2021) J. Matthias Kahk et al.   Journal of Physical Chemistry Letters

Highly Accurate Prediction of Core Spectra of Molecules at Density Functional Theory Cost: Attaining Sub-electronvolt Error from a Restricted Open-Shell Kohn–Sham Approach

(2020) Diptarka Hait et al.   Journal of Physical Chemistry Letters

Accurate Absolute and Relative Core-Level Binding Energies from GW

(2020) Dorothea Golze et al.   Journal of Physical Chemistry Letters

Data‐Driven Materials Science: Status, Challenges, and Perspectives

(2020) Lauri Himanen et al.   Advanced Science

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

(2020) Annika Stuke et al.   Scientific Data

Machine-Learning X-Ray Absorption Spectra to Quantitative Accuracy

(2020) Matthew R. Carbone et al.   PHYSICAL REVIEW LETTERS

Practical guides for x-ray photoelectron spectroscopy: Quantitative XPS

(2020) Alexander G. Shard   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Exploring chemical compound space with quantum-based machine learning

(2020) O. Anatole von Lilienfeld et al.   Nature Reviews Chemistry

Mapping Materials and Molecules

(2020) Bingqing Cheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space

(2020) J. Westermayr et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic correction scheme for core-level binding energies from GW

(2020) Levi Keller et al.   JOURNAL OF CHEMICAL PHYSICS

Deep Learning Spectroscopy: Neural Networks for Molecular Excitation Spectra

(2019) Kunal Ghosh et al.   Advanced Science

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

(2019) Matthew R. Carbone et al.   PHYSICAL REVIEW MATERIALS

Hydrogen Evolution Reaction on the Single-Shell Carbon-Encapsulated Iron Nanoparticle: A Density Functional Theory Insight

(2019) Geraldine Cilpa-Karhu et al.   Journal of Physical Chemistry C

Chemical diversity in molecular orbital energy predictions with kernel ridge regression

(2019) Annika Stuke et al.   JOURNAL OF CHEMICAL PHYSICS

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

(2019) Dorothea Golze et al.   Frontiers in Chemistry

Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part II: Quantitative Fitting of Spectra

(2019) Anja Aarva et al.   CHEMISTRY OF MATERIALS

Understanding X-ray Spectroscopy of Carbonaceous Materials by Combining Experiments, Density Functional Theory, and Machine Learning. Part I: Fingerprint Spectra

(2019) Anja Aarva et al.   CHEMISTRY OF MATERIALS

Accurate absolute core-electron binding energies of molecules, solids, and surfaces from first-principles calculations

(2019) J. Matthias Kahk et al.   Physical Review Materials

The effect of nitrogen implantation on resistive switching of tetrahedral amorphous carbon films

(2018) V.K. Nagareddy et al.   DIAMOND AND RELATED MATERIALS

Unravelling Some of the Structure–Property Relationships in Graphene Oxide at Low Degree of Oxidation

(2018) Filippo Savazzi et al.   Journal of Physical Chemistry Letters

Toward GW Calculations on Thousands of Atoms

(2018) Jan Wilhelm et al.   Journal of Physical Chemistry Letters

Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon

(2018) Miguel A. Caro et al.   PHYSICAL REVIEW LETTERS

Computational Surface Chemistry of Tetrahedral Amorphous Carbon by Combining Machine Learning and Density Functional Theory

(2018) Volker L. Deringer et al.   CHEMISTRY OF MATERIALS

Reactivity of Amorphous Carbon Surfaces: Rationalizing the Role of Structural Motifs in Functionalization Using Machine Learning

(2018) Miguel A. Caro et al.   CHEMISTRY OF MATERIALS

Large-scale GW calculations on pre-exascale HPC systems

(2018) Mauro Del Ben et al.   COMPUTER PHYSICS COMMUNICATIONS

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

(2018) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Intrinsic core level photoemission of suspended monolayer graphene

(2018) Toma Susi et al.   PHYSICAL REVIEW MATERIALS

Partially Reduced Graphene Oxide Modified Tetrahedral Amorphous Carbon Thin-Film Electrodes as a Platform for Nanomolar Detection of Dopamine

(2017) Niklas Wester et al.   Journal of Physical Chemistry C

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Hybrid carbon based nanomaterials for electrochemical detection of biomolecules

(2017) Tomi Laurila et al.   PROGRESS IN MATERIALS SCIENCE

Spectroscopic observation of oxygen dissociation on nitrogen-doped graphene

(2017) Mattia Scardamaglia et al.   Scientific Reports

GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes

(2016) Jan Wilhelm et al.   Journal of Chemical Theory and Computation

Correlation between sp3-to-sp2 Ratio and Surface Oxygen Functionalities in Tetrahedral Amorphous Carbon (ta-C) Thin Film Electrodes and Implications of Their Electrochemical Properties

(2016) S. Sainio et al.   Journal of Physical Chemistry C

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements

(2016) Noèlia Pueyo Bellafont et al.   THEORETICAL CHEMISTRY ACCOUNTS

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

(2015) Noèlia Pueyo Bellafont et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces

(2015) Noèlia Pueyo Bellafont et al.   Journal of Chemical Theory and Computation

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproach

(2015) Max Pinheiro et al.   PHYSICAL REVIEW B

Calculation of the graphene C1score level binding energy

(2015) Toma Susi et al.   PHYSICAL REVIEW B

Oxygenated amorphous carbon for resistive memory applications

(2015) Claudia A. Santini et al.   Nature Communications

Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: Properties and simulation strategies

(2014) Miguel A. Caro et al.   CARBON

Core level binding energies of functionalized and defective graphene

(2014) Toma Susi et al.   Beilstein Journal of Nanotechnology

Quantum chemistry structures and properties of 134 kilo molecules

(2014) Raghunathan Ramakrishnan et al.   Scientific Data

The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide

(2013) Priyank V. Kumar et al.   ACS Nano

Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach

(2013) Viktor Atalla et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

The interpretation of XPS spectra: Insights into materials properties

(2013) Paul S. Bagus et al.   SURFACE SCIENCE REPORTS

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

An implementation of core level spectroscopies in a real space Projector Augmented Wave density functional theory code

(2011) M.P. Ljungberg et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS