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Relative abundance of Z2 topological order in exfoliable two-dimensional insu...
Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the... -
Asymmetric elimination reaction on chiral metal surfaces
The production of enantiopure materials and molecules is of uttermost relevance in research and industry in numerous contexts, ranging from non-linear optics to asymmetric... -
Learning the exciton properties of azo-dyes
The ab initio determination of the character and properties of electronic excited states (ES) is the cornerstone of modern theoretical photochemistry. Yet, traditional ES... -
Ab initio modeling of thermal transport through van der Waals materials
An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal... -
Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3
Contradictory theoretical results for oxygen vacancies (VO) in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d0 transition metal oxide with mixed... -
Reversible dehalogenation in on-surface aryl-aryl coupling
The record contains the data to support the findings of our recent work on reversibility of the dehalogenation process in on-surface aryl-aryl coupling. In the emerging field of... -
Structure-property maps with kernel principal covariates regression
Data analyses based on linear methods constitute the simplest, most robust, and transparent approaches to the automatic processing of large amounts of data for building... -
The role of water in host-guest interaction
One of the main applications of atomistic computer simulations is the calculation of ligand binding free energies. The accuracy of these calculations depends on the force field... -
How robust is the reversible steric shielding strategy for photoswitchable or...
A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and non-invasive way is to incorporate a photoresponsive unit into a catalytically... -
Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO3-δ
Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides.... -
Simulating the ghost: quantum dynamics of the solvated electron
The nature of the bulk hydrated electron has been a challenge for both experiment and theory due to its short lifetime and high reactivity, and the need for a high-level of... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady... -
Modeling the Ga/As binary system across temperatures and compositions from fi...
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid... -
Asymmetric azide‐alkyne Huisgen cycloaddition on chiral metal surfaces
The record contains the data supporting our recent findings on asymmetric azide-alkyne Huisgen cycloaddition on chiral metal surfaces: Achieving fundamental understanding of... -
Electron-phonon calculations using a wannier-based supercell approach: applic...
We present a first-principles method to calculate electron-phonon coupling elements in atomic systems, and showcase its application to the evaluation of the phonon-limited... -
Importance of surface oxygen vacancies for ultrafast hot carrier relaxation a...
Cu2O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at... -
On-surface synthesis of non-benzenoid nanographenes by oxidative ring-closure...
In this record we provide data supporting our recent results discussed in the fabrication of non-benzenoid nanographenes. Nanographenes (NGs) have gained increasing attention... -
Rare-earth magnetic nitride perovskites
We propose perovskite nitrides with magnetic rare-earth metals as novel materials with a range of technological applications. These materials appear to be thermodynamically... -
Theory of twin strengthening in fcc high entropy alloys
Twinning in fcc High Entropy Alloys (HEAs) has been implicated as a possible mechanism for hardening that enables enhanced ductility. Here, a theory for the twinning stress is... -
Efficient Kr/Xe separation from triangular g-C3N4 nanopores: density-function...
Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 × 10^14...
