699 citations · 785 across the 8 of their papers we have counts for
8 papers
Atomic-resolution imaging of gold species at organic liquid-solid interfaces
Sam Sullivan-Allsop, Nick Clark, Wendong Wang +26
Understanding solid-liquid interfaces at the atomic-scale is key to improved performance of heterogeneous catalysts, electrodes and membranes. Here we combine unique specimen desig…
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…
Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
Pavel Stishenko, Adam McSloy, Berk Onat +4
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for great…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Stability of Single Metal Atoms on Defective and Doped Diamond Surfaces
Shayantan Chaudhuri, Andrew J. Logsdail, Reinhard J. Maurer
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing suppor…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…