Thermal transport of glasses via machine learning driven simulations
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The accurate representation of multidimensional potential energy surfaces is a necessary requirement for realistic computer simulations of molecular systems. The continued increase in computer power accompanied by advances in correlated electronic structur ...
The need to perform large-scale molecular dynamics simulations of radiation defects in ferritic steels has stimulated the recent development of a 'magnetic' interatomic potential for body-centred cubic alpha-iron [1,2]. Here we describe the first applicati ...
We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specifi ...
We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...
Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
Classical molecular dynamics is more and more often coupled to quantum mechanical based techniques as a statistical tool to sample configurations of molecular systems embedded in complex environments. Nonetheless, the classical potentials describing the mo ...
The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...
Impurities often play a defining role in the ground states of frustrated quantum magnets. Studies of their effects are crucial in understanding of the phase diagram in these materials. SrCu2(BO3)(2), an experimental realization of the Shastry-Sutherland (S ...
When using natural or waste wood in thermo-chemical conversion processes, the presence of a number of heteroatoms (e.g. sulfur, chlorine, potassium and sodium or heavy metals) may hinder the processes themselves as well as pose a threat to equipment and/or ...
Impurities are known to have a significant impact on materials properties. In particular, the presence of impurities can change mechanical properties and stabilize the microstructure by reducing grain growth and recrystallization processes. In the past ato ...