
On the effects of the degrees of freedom on calculating diffusion properties ...
If one carries out a molecular simulation of N particles using periodic boundary conditions, linear momentum is conserved and hence the number of degrees of freedom is set to... 
eQM7: a dataset for small molecules with FosterBoys centers
The electron QM7 (eQM7) dataset is created with the purpose of training and validating polarizable (machine learning) force fields on nonequilibrium configurations of small... 
A dataset for betaglycine with Wannier centers
The betaglycine dataset is created with the purpose of validating the electron machine learning potential (eMLP) on crystalline beta glycine. It contains 25,676 configurations... 
Entanglement between a muon spin and I>1/2 nuclear spins
We report on the first example of quantum coherence between the spins of muons and quadrupolar nuclei. We observe this effect in vanadium intermetallic compounds which adopt the... 
Accurate and efficient bandgap predictions for metal halide perovskites at f...
We develop a computationally efficient scheme to accurately determine finitetemperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge,... 
On the robust extrapolation of highdimensional machine learning potentials
We show that, contrary to popular assumptions, predictions from machine learning potentials built upon highdimensional atomdensity representations almost exclusively occur in... 
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 noninvasive way is to incorporate a photoresponsive unit into a catalytically... 
Improving the silicon interactions of GFNxTB
This record addresses inaccuracies in the widelyused GFNxTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000... 
Zeo1: A computational data set of zeolite structures
Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for... 
Interaction of water with nitrogendoped graphene
We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals... 
Lowtemperature crystallography and vibrational properties of rozenite (FeSO₄...
Rozenite (FeSO₄·4H₂O) is a candidate mineral component of the polyhydrated sulfate deposits on the surface and in the subsurface of Mars. In order to better understand its... 
Landau levels as a probe for band topology in graphene moiré superlattices
We propose Landau levels as a probe for the topological character of electronic bands in twodimensional moiré superlattices. We consider two configurations of twisted double... 
The JuHemd (JülichHeuslermagneticdatabase) of the Monte Carlo simulated cr...
The JuHemd (JülichHeuslermagneticdatabase) is a collection of the magnetic phase transition types and transition temperatures (Tc) for experimentally documented Heusler and... 
Quantum phase diagram of highpressure hydrogen
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram... 
Multiple mobile excitons manifested as sidebands in quasionedimensional met...
Charge neutrality and their expected itinerant nature makes excitons potential transmitters of information. However, exciton mobility remains inaccessible to traditional optical... 
Total energies of atoms from integralequation radial solver
We present a numerical tool for solving the nonrelativistic KohnSham problem for sphericallysymmetric atoms. It treats the Schrödinger equation as an integral equation... 
Experimental and theoretical study of stable and metastable phases in sputter...
The chalcopyrite Cu(In,Ga)S2 has gained renewed interest in recent years due to its potential application in tandem solar cells. In this contribution, a combined theoretical and... 
Chemistry of oxygen ionosorption on SnO2 surfaces
Ionosorbed oxygen is the key player in reactions on metaloxide surfaces. This is particularly evident for chemiresistive gas sensors, which operate by modulating the... 
Investigating finitesize effects in computer simulations of superionic mater...
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types,... 
Training sets based on uncertainty estimates in the clusterexpansion method
Cluster expansion (CE) has gained an increasing level of popularity in recent years, and many strategies have been proposed for training and fitting the CE models to...