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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... -
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... -
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... -
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... -
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... -
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,... -
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... -
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"... -
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...