66 citations · 162 across the 8 of their papers we have counts for
8 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
Lei Zhang, Jan Kloppenburg, Chia-Yi Lin +6
Understanding the dehydrogenation of transition metal oxide surfaces under electrochemical potential is critical to the control of important chemical processes such as the oxygen e…
Anomalous Enhancement of the Electrocatalytic Hydrogen Evolution Reaction in AuPt Nanoclusters
Jiahui Kang, Jan Kloppenburg, Jiali Sheng +10
Energy- and resource-efficient electrocatalytic water splitting is of paramount importance to enable sustainable hydrogen production. The best bulk catalyst for the hydrogen evolut…
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles
Jan Kloppenburg, Livia B. Pártay, Hannes Jónsson +1
A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on DFT data computed for bulk, surfaces and nanostructured platinum,…
Reassignment of magic numbers for icosahedral Au clusters: 310, 564, 928 and 1426
Jan Kloppenburg, Andreas Pedersen, Kari Laasonen +2
Icosahedral Au clusters with three and four shells of atoms are found to deviate significantly from the commonly assumed Mackay structures. By introducing additional atoms in the s…
The (33)-SiC-() Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search
Jan Kloppenburg, Lydia Nemec, Björn Lange +2
Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the () or $(…
Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
Chi Liu, Jan Kloppenburg, Xinguo Ren +3
The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutr…
Sr3CrN3: a new electride with partially filled d-shells
Padtaraporn Chanhom, Kevin E. Fritz, Lee Burton +8
Electrides are ionic crystals in which the electrons prefer to occupy free space, serving as anions. Because the electrons prefer to be in the pockets, channels, or layers to the a…