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Replication Data for: Comment on “Grassmann extrapolation via direct inversio... Dataset
This archive contains all the necessary information to perform the numerical simulations and to generate the plots and tables included in the manuscript. In this comment, we... -
Kinetic modeling of enzymatic cephalexin synthesis with neural ODEs and surro... Dataset
α-Amino ester hydrolases (AEHs) offer a promising route to the stereoselective synthesis of β-lactams such as cephalexin. However, published kinetic studies have encountered... -
Replication Data for: A symmetry-preserving and transferable representation f... Dataset
This archive for reproducibility contains the datasets used to train the models, a small script to read the datasets, and the finest model. More information can be found in the... -
Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optim... Dataset
Data for reproducibility of the numerical simulations of the research paper: Grassmann Extrapolation for Accelerating Geometry Optimization -
Replication Data for: Fully guaranteed and computable error bounds on the ene... Dataset
Data for reproducibility of the numerical simulations of the research paper "Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with... -
Replication Data for: "ddX: Polarizable Continuum Solvation from Small Molecu... Dataset
Data for reproducibility of the numerical simulations of the research paper "ddX: Polarizable Continuum Solvation from Small Molecules to Proteins". -
Viscosities of experimental aqueous glycerol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Viscosities of experimental aqueous methanol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Self-diffusion coefficients of experimental aqueous glycerol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Tracer-diffusion coefficients of experimental aqueous methanol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Densities of experimental aqueous methanol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Densities of experimental aqueous glycerol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Self-diffusion coefficients of simulated aqueous glycerol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Self-diffusion coefficients of simulated aqueous methanol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Densities of simulated aqueous glycerol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the... -
Densities of simulated aqueous methanol mixtures Dataset
In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the...
