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We present a new QM-/QM/MM-based Model for calculating molecular properties and excited states,of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model, and represents an extension of our previously developed pol ...
The promise of Bayesian methods for big data sets has not fully been realized due to the lack of scalable computational algorithms. For massive data, it is necessary to store and process subsets on different machines in a distributed manner. We propose a s ...
Understanding of metabolism in disease-causing microorganisms promotes drug design through the identification of the enzymes whose activity is indispensable for important cellular functions of the pathogens. Nowadays such understanding arises from experime ...
Children who sustain a prenatal or perinatal brain injury in the form of a stroke develop remarkably normal cognitive functions in certain areas, with a particular strength in language skills. A dominant explanation for this is that brain regions from the ...
Mitigation measures are a priority to avoid irreversible damages to the environment due to climate change. However, additional adaptation efforts will be required to reduce the adverse impacts of projected climate change. While mitigation is more likely to ...
Self-assembly of homogeneous components has the advantage of being a decentralised and highly parallel method for assembling multiple target structures, and is ideal for effective large-scale manufacturing. Yet assembly yield may be negatively affected by ...
This study introduces a novel algorithm to detect unexpected slipping-like perturbations based on the comparison between actual leg joint angles and those predicted by a pool of adaptive oscillators. The approach grounds on the hypothesis that during postu ...
The plasticity of the dense hydrous magnesium silicate (DHMS) phase A, a key hydrous mineral within cold subduction zones, was investigated by two complementary approaches: high-pressure deformation experiments and computational methods. The deformation ex ...
We prove that when a class of partial differential equations, generalized from the cable equation, is defined on tree graphs and the inputs are restricted to a spatially discrete, well chosen set of points, the Green's function (GF) formalism can be rewrit ...
Recent work in human cognitive neuroscience has linked self-consciousness to the processing of multisensory bodily signals (bodily self-consciousness [BSC]) in fronto-parietal cortex and more posterior temporo-parietal regions. We highlight the behavioral, ...