32 datasets found

This dataset contains the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...

This dataset contains all the necessary information to reproduce the results presented in the manuscript "Streamlined Machine Learning Protocol for the Discovery of Singlet...

This dataset contains the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...

This dataset contains all the necessary information to reproduce the results presented in the manuscript "Streamlined Machine Learning Protocol for the Discovery of Singlet...

Data and code for the publication 'The Spin-MInt Algorithm: an Accurate and Symplectic Propagator for the Spin-Mapping Representation of Nonadiabatic Dynamics' which has been...

Data supporting the calculations in the paper. These include the output and database files from the DD-vMCG simulations of the photodissociation of phenol run using the Quantics...

Dataset for publication - DOI pending Experimental resonant Auger, X-ray photoelectron, valence band photoelectron and X-ray absorption spectra of gas-phase pyrrole recorded at...

The Tau Degradome Foundation Atlas (Version 1) is an open-access, curated resource of proteolytic peptides derived from tau protein isoforms relevant to neurodegeneration...

This open-access dataset presents Version 1 of the Prion Degradome Foundation Atlas, a curated proteolytic peptide resource designed to advance translational research in prion...

Data and code for the paper: On the electronic normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics Includes data for 4 bead and 8 bead results...

The datasets contain the results from quantum dynamics simulations on cyclohexadiene and butatriene using both analytical potentials and direct dynamics. They were produced...

Input and operator files to calculate state populations and spectra of photo-excited 1,1-difluoroethylene using the Quantics program. Theses files can be used together with...

Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run DD-vMCG and iMCG simulations of a GFP cluster model, as...

Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run vMCG and ML-MCTDH simulations of a uracil vibronic...

(I) A compressed ASCII encoded archive (NDA-all-datasets.tar.gz) which contains 5 datasets: The Neurofilament Degradome Atlas (NDA-dataset.txt): this is the basic dataset for...

Data supporting the calculations in the paper. These include the input and output and database files for the Quantics program to run DD-vMCG simulations of the photodissociation...

GFAP Degradome Foundation Atlas Version 3: Extended Coverage of GFAP isoforms and mutations This open-access dataset presents the Version 3 of the Glial Fibrillary Acidic...

Huntingtin Degradome Foundation Atlas This open-access dataset introduces Version 1 of the Huntingtin Degradome Foundation Atlas, a curated proteolytic peptide resource designed...

In this study we have demonstrated a computational model for the simulation of excited electronic states of radicals whose parameters are learned from experimental excited-state...

Wolframin Degradome Foundation Atlas (Version 1): This open-access dataset presents Version 3 of the Wolframin Degradome Foundation Atlas, a comprehensive proteolytic peptide...