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A quantum chemical investigation of Hofmeister effects in non-aqueous solvents

Acene-based organic semiconductors for organic light-emitting diodes and perovskite solar cells

An overview of thermotransport in fluorite-related ionic oxides

Assessment of the density functional tight binding method for protic ionic liquids

Atomic mechanism of carbon diffusion in cementite

Atomistic modeling of diffusion in the TiAl compound

Binding of chlorinated phenylacrylonitriles to the aryl hydrocarbon receptor: computational docking and molecular dynamics simulations

Binding sites for SiH₂/Si(0 0 1): a combined ab initio, tight-binding, and classical investigation

Boron nitride nanotube nucleation via network fusion during catalytic chemical vapor deposition

Carbon diffusion in cementite: a molecular dynamics study

Cluster model of the structural organization of amorphous iron

Composition dependence of diffusion and thermotransport in Ni-Al melts: a step towards molecular dynamics assisted databases

Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys

Decomposition model for phonon thermal conductivity of a monatomic lattice

Determination of the elastic constants of oriented polycrystalline Ti3SiC2 via coherent inelastic neutron scattering and ab-initio Molecular Dynamics - Density Functional Theory calculations

Determination of the lattice thermal conductivity of the TiO2 polymorphs rutile and anatase by molecular dynamics simulation

Diffusion in Ni-Zr Melts: Insights from Statistical Mechanics and Atomistic Modeling

Diffusion, thermotransport and thermodynamic properties of Ni-Zr melts: molecular dynamics study

Evaluation of the effect of silica nanoparticles, temperature and pressure on the performance of PSF/PEG/SiO₂ mixed matrix membranes: a molecular dynamics simulation (MD) and design of experiments (DOE) study

Influence of the interatomic potential on thermotransport in binary liquid alloys: case study on NiAl

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