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Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: A...
This dataset houses Replication Data for: Revisiting Water Adsorption on TiO2 and ZnO Surfaces: A SCC-DFTB Molecular Dynamics Study. The dataset shares the DFTB-level... -
Replication Data for: ADMET free online prediction tools for academic or smal...
This data set includes all the Supplementary information corresponding to the paper entitled “ADMET free online prediction tools for academic or small biotech environments”.... -
Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface:...
This dataset houses Replication Data for: Adsorption of guanine on oxygen-deficient TiO2 surface: A combined MD-DFTB/DFT strategy. The dataset shares the DFT-level computational... -
Proposing genotoxicity related quantitative indicators by analyzing TiO2 surf...
This dataset houses a research poster and its poster abstract. The set of documents was first presented at the doctoral days organized by the Doctoral Committee of the... -
Investigating quantitative genotoxicity indicators by DFT analysis of TiO2 su...
This dataset houses a research poster and its poster abstract. The set of documents was first presented at the doctoral days organized by the Doctoral Committee of the... -
SCC-DFTB/MD simulation: guanine-TiO2 adsorption model
This dataset houses simulation data for “SCC-DFTB/MD simulation: guanine-TiO2 adsorption model.” This set of simulations is a continuation of the set used in the related... -
Machine Learning Prediction for Electronic Density of States in Guanine-TiO2 ...
This dataset houses a research poster and its poster abstract. The set of documents was first presented at the doctoral days organized by the Doctoral Committee of the... -
Replication Data for: Prediction of Electronic Density of States in Guanine-T...
This dataset houses the code and data related to the paper titled "Prediction of Electronic Density of States in Guanine-TiO2 Adsorption Model based on Machine Learning.”... -
Code for: Fast and Sample-Efficient Interatomic Neural Network Potentials for...
Code and documentation for the improved Gaussian Moments Neural Network (GM-NN). An updated version can be found on GitLab Basic instructions for installing and running the... -
Replication Data for: Benchmarking density functional methods for harmonic vi...
The files contains data for reproducing all the results in the article "Benchmarking density functional methods for harmonic vibrational frequencies" (IN REVIEW). The file... -
Quantics input files for 1,1-difluoroethylene
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... -
Cyclohexadiene and Butatriene MCTDH/vMCG/TSH
The datasets contain the results from quantum dynamics simulations on cyclohexadiene and butatriene using both analytical potentials and direct dynamics. They were produced...
