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

A Quantum Chemical Molecular Dynamics Repository of Solvated Ions

A study of the thermal, ionic conductivities and thermotransport of calcia and gadolinia doped zirconia using molecular dynamics simulations

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

An overview of thermotransport in fluorite-related ionic oxides

Analysis of thermotransport and thermal and ionic conductivity in doped lanthanum gallate (LSGM) using molecular dynamics

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

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