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Quantum simulations of radiation damage in a molecular polyethylene analog
An atomic-level understanding of radiation-induced damage in simple polymers like polyethylene is essential for determining how these chemical changes can alter the physical and... -
Dataset belonging to the publication: "Phase behavior of binary mixtures of h...
Raw and processed data for: Dynamic and Static Light Scattering, Small-angle Neutron Scattering, Small-angle X-ray Scattering (for binary mixtures), Capillary Viscosimetry,... -
Atomistic simulations of the crystallization of amorphous GeTe nanoparticles
The effect of dimensionality reduction on the crystallization kinetics of phase change materials is of relevance for the operation of ultrascaled memory devices. Therefore, the... -
Atomistic simulations of the crystallization of amorphous GeTe nanoparticles
The effect of dimensionality reduction on the crystallization kinetics of phase change materials is of relevance for the operation of ultrascaled memory devices. Therefore, the... -
Supplementary material for 'Confined Ru‐catalysts in a Two‐phase Heptane/Ioni...
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the... -
Capturing dichotomic solvent behavior in solute–solvent reactions with neural...
Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically... -
Machine learning potential for the Cu-W system
Combining the excellent thermal and electrical properties of Cu with the high abrasion resistance and thermal stability of W, Cu-W nanoparticle-reinforced metal matrix... -
Neural network potential for Zr-H
The introduction of Hydrogen (H) into Zirconium (Zr) influences many mechanical properties, especially due to low H solubility and easy formation of Zirconium hydride phases.... -
The initial stages of cement hydration at the molecular level
Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the... -
Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian fo...
Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle... -
Magnetostriction-driven muon localisation in an antiferromagnetic oxide
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Nèel temperature TN=118 K. As an unexpected consequence we show that this... -
Dataset: Unraveling Synthetase’s Mode of Action: The Pyrrolysyl-tRNA Syntheta...
This dataset comprises electron paramagnetic resonance data collected in the study of M. mazei pyrrolysyl-tRNA synthetase interaction with the paramagnetic non-canonical amino... -
Coherent and semicoherent interfaces in titanium: structure, thermodynamics, ...
The α/β interface is central to the microstructure and mechanical properties of titanium alloys. We investigate the structure, thermodynamics and migration of the coherent and... -
Atomic-level structure determination of amorphous molecular solids by NMR
Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is... -
Atomic-level description of thermal fluctuations in inorganic lead halide per...
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of... -
Machine learning molecular dynamics simulation of CO-driven formation of Cu c...
The behavior of adsorbate-induced surface transformation can be clearly understood given the mechanical aspects of such phenomenon are well described at the atomic level. In... -
Intrinsic fracture behavior of Mg–Y alloys
Pure magnesium (Mg) is an attractive metal for structural applications due to its low density, but also has low ductility and low fracture toughness. Dilute alloying of Mg with... -
Property map collective variable as a useful tool for force field correction
Molecular mechanics potentials for small molecules suffer inaccuracies. To apply corrections we used a concept called property map to calculate corrections. It was calculated as... -
On the robust extrapolation of high-dimensional machine learning potentials
We show that, contrary to popular assumptions, predictions from machine learning potentials built upon high-dimensional atom-density representations almost exclusively occur in... -
Viscosity in water from first-principles and deep-neural-network simulations
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio...
