A new phosphine oxide ligand demonstrates high selectivity for the Am–Cm pair with SF = 2.9–3.5 and the Am–Eu pair with SF = 7.3–8.5 in the range of 0.1–3 M nitric acid.
Density functional
theory is, perhaps, the most popular and convenient
tool in computational chemistry. DFT methods allow solving different
chemical tasks with a good balance of accuracy and computational time.
Dozens of existing functionals cover a majority of possible systems,
and the development of new ones is still ongoing. However, despite
the existence of different databases with accurate quantum-chemical
data, the functional design remains a complicated and time-demanding
task. Here, we propose a novel approach for simplifying and accelerating
this process. The approach is based on a Bayesian search with stochastic
sub-sampling that allows considering the ‘history’ of
fitting steps, reduces the computational time for each step, and avoids
overfitting to training data. Besides the general testing of the approach
efficiency, we also showed an example of training specialized DFT
functionals, outperforming the popular ones. The approach is presented
as a free code with built-in analysis tools. Using the code with an
appropriate reference database can help in constructing a DFT approximation
for a highly specialized task.
Actinide chemistry
appears to be a challenge for both experimentalists
and theoreticians. Radioactivity and computational obstacles lead
to a lack of heterogeneous data describing actinide compounds. Here
we present a description of the first database devoted to ab initio
actinide calculations. The database contains information about the
structures and electronic properties of 87 actinide and 17 other compounds
in the gas phase and is ready-to-use for benchmarking computational
and experimental results or building new semiempirical models.
Actinide chemistry often lies beyond the applicability domain of the majority of modern theoretical tools due to high computational costs, relativistic effects, or just the absence of actinide data for semiempirical method fitting. On the other hand, radioactivity pushes the usage of computational methods instead of experimental ones. Here, we would like to present a novel relPBE functional as an actinide-fitted version of the PBE0 functional.
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