Items where Author is "Cafiero, Mauricio"

Dataset

Cafiero, Mauricio and Harle, Joshua (2024): Dataset supporting the article 'Benchmark CCSD(T) and density functional theory calculations of biologically relevant catecholic systems'. University of Reading. Dataset. https://doi.org/10.17864/1947.000532

Cafiero, Mauricio (2024): Dataset supporting the article 'The role of exact exchange and empirical dispersion in density functional theory-based three-body non-covalent interactions'. University of Reading. Dataset. https://doi.org/10.17864/1947.001323

Cafiero, Mauricio (2024): Dataset supporting the article 'Transformer-decoder GPT models for generating virtual screening libraries of HMGCR inhibitors: effects of temperature, prompt-length and transfer-learning strategies'. University of Reading. Dataset. https://doi.org/10.17864/1947.001340

Cafiero, Mauricio and Harle, Joshua (2023): Dataset for an ab initio study of the selectivity of dopamine and other ligands for various dopamine-related enzymes. University of Reading. Dataset. https://doi.org/10.17864/1947.000459

Cafiero, Mauricio and Harle, Joshua (2023): Dataset supporting the article 'Evaluation of empirical-dispersion-corrected, range-separated, double hybrid, and Meta-GGA density functional theory methods for interactions important in catecholic ligand/protein binding'. University of Reading. Dataset. https://doi.org/10.17864/1947.000484

Cafiero, Mauricio and Schulze, Charlotte (2023): Dataset supporting the article 'Pairwise additivity and three-body contributions for Density Functional Theory-based protein-ligand binding energies'. University of Reading. Dataset. https://doi.org/10.17864/1947.000511