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A Molecular Transformer casts chemical reaction prediction as a language modeling task31. We have encoded chemical reactions as sentences using reaction SMILES representation18 of reactants, reagents as well as solvents and catalysts, along with the products. We have modeled forward- or retro-...
The environmental fate of chemical substances is determined by partitioning between environmental compartments, and by transport and degradation processes. In this context, long range transport potential and persistence are important characteristics of the compound behaviour [1-7]. Besides specialized models...
Additionally, the use of ethylene glycols as co-solvents alongside alkanolamines in carbon dioxide capture processes has recently gained attention [4]. Currently, glycols have a wide range of industrial uses and play a crucial role in various chemical reactions. MEG has diverse industrial uses, ...
Here we show that candidates for the crystallization products of amorphous precursors can be predicted in many inorganic systems by sampling the local structural motifs at the atomistic level using universal deep learning interatomic potentials. We show that this approach identifies, with high accuracy,...
A long term safety assessment of a repository for radioactive waste requires evidence, that all relevant processes are known and understood, which might have a significant positive or negative impact on its safety. It has to be demonstrated, that the initiated chemical reactions don’t lead to ...
On the other hand, although ROS have traditionally been thought as harmful by-products of res- piratory metabolism, that notion has slowly given way to a more nuanced view of ROS as important signaling molecules [1]. In this context, a new functional role for Aledo et al. BMC ...
The Environmental Protection Agency's (EPA) phasedown plan of HFCs further restricts the manufacture, import, and sale of non-compliant products with GWP higher than 700 in new air-conditioning and refrigeration equipment. Simultaneously, the EU's F-gas regulation, effective since 2015 [13], ...
the first and second derivatives of the energy with respect to the position of the atoms can be used to find special points (minima or N-order saddle-points) at the potential energy surfaces, which are essential for obtaining a complete picture of the energy landscapes of chemical reactions. ...
Polymer materials can be used as binding materials in bricks because they resist water absorption and provide a high degree of Polymerity. Although Polymer waste is recyclable, it can still be transformed into new products without adversely affecting the environment. Therefore, since there are few ...