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Substrate-aware computational design of two-dimensional materials
Two-dimensional (2D) materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for... -
Structural transitions of calcium carbonate by molecular dynamics simulation
Calcium carbonate (CaCO₃) plays a crucial role in the global carbon cycle, and its phase diagram is of significant scientific interest. We used molecular dynamics to investigate... -
Structural transitions of calcium carbonate by molecular dynamics simulation
Calcium carbonate (CaCO₃) plays a crucial role in the global carbon cycle, and its phase diagram is of significant scientific interest. We used molecular dynamics to investigate... -
Machine learning enables the discovery of 2D Invar and anti-Invar monolayers
Materials demonstrating positive thermal expansion (PTE) or negative thermal expansion (NTE) are quite common, whereas those exhibiting zero thermal expansion (ZTE) are notably... -
Expanding density-correlation machine learning representations for anisotropi...
This record contains three datasets and the scripts used to generate figures in "Expanding density-correlation machine learning representations for anisotropic coarse-grained... -
Effect of hydrogen on the local chemical bonding states and structure of amor...
This study discloses the effect of hydrogen impurities on the local chemical bonding states and structure of amorphous alumina films by predicting measured Auger parameter... -
A dual-cutoff machine-learned potential for condensed organic systems obtaine...
Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the... -
Correlations of spin splitting and orbital fluctuations due to 1/f charge noi...
Fluctuations of electric fields can change the position of a gate-defined quantum dot in a semiconductor heterostructure. In the presence of magnetic field gradient, these... -
Simulation of 1/f charge noise affecting a quantum dot in a Si/SiGe structure
Due to presence of magnetic field gradient needed for coherent spin control, dephasing of single-electron spin qubits in silicon quantum dots is often dominated by 1/f charge... -
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its... -
Second-harmonic generation tensors from high-throughput density-functional pe...
Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear... -
High-throughput computation of Raman spectra from first principles
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its... -
From Methane to Methanol: Pd-iC-CeO2 Catalysts Engineered for High Selectivit...
In the pursuit of selective conversion of methane directly to methanol in the liquid phase, a common challenge is the concurrent formation of undesirable liquid oxygenates or... -
A deep learning dataset for metal multiaxial fatigue life prediction
In this work, we present a comprehensive dataset designed to facilitate the prediction of metal fatigue life using deep learning techniques. The dataset includes detailed... -
Orbital-resolved DFT+U for molecules and solids
We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of... -
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Optical materials discovery and design with federated databases and machine l...
Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are... -
Synchronized crystallization in tin-lead perovskite solar cells
Tin-lead halide perovskites with a bandgap near 1.2 electron-volt hold great promise for thin-film photovoltaics. However, the film quality of solution-processed Sn-Pb... -
Critical step in the HCl oxidation reaction over single-crystalline CeO2−x(11...
The catalytic oxidation of HCl by molecular oxygen (Deacon process) over ceria allows the recovery of molecular chlorine from omnipresent HCl waste produced in various... -
Scaling relations and dynamical predictiveness of electric dipole strength on...
Efficient O₂ reduction to H₂O₂, vital for energy conversion and environmental cleanup, relies on precise control of heterogeneous catalysts interacting with reaction species....
