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Evaluation of photocatalysts for water splitting through combined analysis of...
To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series... -
Thermal transport of Li₃PS₄ solid electrolytes with ab initio accuracy
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been... -
High-performance NiOOH/FeOOH electrode for OER catalysis
The outstanding performance of NiOOH/FeOOH-based oxygen evolution reaction (OER) catalysts is rationalized in terms of a bifunctional mechanism involving two distinct active... -
Elucidating the structure-dependent selectivity towards methane and ethanol o...
Understanding the catalyst compositional and structural features that control selectivity is of uttermost importance to target desired products in chemical reactions. In this... -
Non-Abelian reciprocal braiding of Weyl points and its manifestation in ZrTe
Weyl semimetals in three-dimensional crystals provide the paradigm example of topologically protected band nodes. It is usually taken for granted that a pair of colliding Weyl... -
Spectral operator representations
Materials are often represented in machine learning applications by (chemical-)geometric descriptions of their atomic structure. In this work, we propose an alternative... -
Koopmans-Compliant Functionals and Potentials and Their Application to the GW...
Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a... -
Linear and quadratic magnetoresistance in the semimetal SiP2
Multiple mechanisms for extremely large magnetoresistance (XMR) found in many topologically nontrivial/trivial semimetals have been theoretically proposed, but experimentally it... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided... -
Band alignment at the CaF2/Si(111) interface through advanced electronic stru...
We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic-structure methods. This interface is experimentally well-studied and serves as... -
Inexpensive modeling of quantum dynamics using path integral generalized Lang...
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires... -
Inexpensive modeling of quantum dynamics using path integral generalized Lang...
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires... -
Accurate and efficient protocols for high-throughput first-principles materia...
A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures... -
Accurate and efficient protocols for high-throughput first-principles materia...
A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures... -
Model structures of the Si(100)-SiO₂ interface
The record contains model structures of the Si(100)-SiO₂ interface with disordered and crystalline oxides. The models have been purposely designed in order to match a large... -
Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3
The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field.... -
Reaction-agnostic featurization of bidentate ligands for Bayesian ridge regre...
Chiral ligands are important components in asymmetric homogeneous catalysis, but their synthesis and screening can be both time-consuming and resource-intensive. Data-driven... -
Local kernel regression and neural network approaches to the conformational l...
The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of... -
Evidence of large polarons in photoemission band mapping of the perovskite se...
Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of...
