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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... -
Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
Unbiased molecular dynamics simulation was used to simulate systems containing hevein (HEV32) domain and mono-, di- or trisaccharide of GlcNAc. Carbohydrate molecules were... -
Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
Unbiased molecular dynamics simulation was used to simulate systems containing hevein (HEV32) domain and mono-, di- or trisaccharide of GlcNAc. Carbohydrate molecules were... -
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... -
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... -
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... -
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.... -
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... -
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... -
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... -
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... -
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... -
Investigating finite-size 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,... -
The importance of reference frame for pressure at the liquid-vapour interface
This repository has the input files and a guide to recreate the data from "The importance of reference frame for pressure at the liquid-vapour interface"... -
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... -
Molecular dynamics based cohesive law for epoxy-graphene interfaces
Molecular dynamics (MD) simulations are performed to obtain mode I and II fracture energies and cohesive laws for bulk epoxy and interfaces formed between epoxy and single-layer... -
Topological data analysis of superionic conductor silver iodide
Topological data analysis based on persistent homology has been applied to the molecular dynamics simulation for the fast ion-conducting phase (α-phase) of AgI, to show its... -
Free-Energy Surface Prediction by Flying Gaussian Method: Numerical Proof
Biomolecular simulations have a great potential in protein engineering, drug discovery and many other fields. Unfortunately, this method is computationally expensive, so many... -
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...
