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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... -
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... -
How salt solvation slows water dynamics while blue-shifting its dielectric sp...
<p>Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive.... -
Free-Energy Surface Prediction by Flying Gaussian Method
Molecular simulations are computationally expensive, especially in systems with multiple free energy minima. To address this problem many enhanced sampling techniques have been... -
Structure and energetics of dye-sensitized NiO interfaces in water from ab-in...
The energy level alignment across solvated molecule/semiconductor interfaces is a crucial property for the correct functioning of dye-sensitized photo-electrodes, where,... -
Magnetostriction-driven muon localisation in an antiferromagnetic oxide
Magnetostriction drives a rhombohedral distortion in the cubic rock salt antiferromagnet MnO at the Nèel temperature T<sub>N</sub>=118 K. As an unexpected... -
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... -
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... -
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... -
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... -
Simulation of the crystallization process of Ge₂Sb₂Te₅ nanoconfined in superl...
Phase change materials are the most promising candidates for the realization of artificial synapsis for neuromorphic computing. Different resistance levels corresponding to... -
Regioselective 3-O-Substitution of Unprotected Thiodigalactosides: Direct Rou...
Regioselective derivatization of oligosaccharides is a challenging issue in carbohydrate chemistry. A commonly required series of (de)protection steps substantially lowers... -
Regioselective 3-O-Substitution of Unprotected Thiodigalactosides: Route to S...
Regioselective derivatization of oligosaccharides is a challenging issue in carbohydrate chemistry. A commonly required series of (de)protection steps substantially lowers... -
Regioselective 3-O-Substitution of Unprotected Thiodigalactosides: Direct Rou...
Regioselective derivatization of oligosaccharides is a challenging issue in carbohydrate chemistry. A commonly required series of (de)protection steps substantially lowers... -
Finite-temperature materials modeling from the quantum nuclei to the hot elec...
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale that are complementary to the macroscopic observables that can be... -
A variational formulation of the Harris functional as correction to approxima...
Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present an electronic structure method that combines the... -
A variational formulation of the Harris functional as correction to linear-sc...
Accurate descriptions of intermolecular interactions are of great importance in simulations of molecular liquids. We present a novel method that combines in a variational... -
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... -
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... -
Data-driven simulation and characterisation of gold nanoparticles melting
We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory...
