10 datasets found

This Dataset is for the paper Molecular Simulations Assisted by an Artificial Intelligence Agent (ArIA). This set contains codes and full datasets used to reproduce the results...

This dataset contains the research poster and poster abstract together with the simulation input files, topology definition, trajectory data, and Python analysis scripts used in...

This dataset accompanies the poster “Coarse-grained ssDNA with Dissipative Particle Dynamics,” presented at the 19th Doctoral Days of the Nanoscience, Materials, and Chemical...

Cartesian coordinates of optimized geometries of tetracene (ac4) and 5,12-bis((triisopropylsilyl)ethynyl)tetracene (tipsac4) in neutral, radical anion, radical cation states in...

<p>The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB...

This dataset accompanies the poster “Coarse-grained ssDNA with Dissipative Particle Dynamics,” presented at the 19th Doctoral Days of the Nanoscience, Materials, and Chemical...

This dataset contains the research poster and poster abstract together with the simulation input files, topology definition, trajectory data, and Python analysis scripts used in...

Introduction: This Dataverse entry contains supporting data for our journal article “Nickel Catalyzed Carbonylative Cross Coupling for Direct Access to Isotopically Labeled...

Introduction This Dataverse entry contains replication data for our journal article “Static polarizabilities at the basis set limit: A benchmark of 124 species” published in...

All output files which constitute the theoretical part of the work: Bond dissociation energies to probe ligand effects on organogold(III)-pyridines complexes: methodological...