A5009262693- Machine Learning in Materials Science
- Computational Drug Discovery Methods
- Crystallography and molecular interactions
- Advanced Chemical Sensor Technologies
Cornell University
2021
In this work, we present NENCI-2021, a benchmark database of ∼8000 Non-Equilibirum Non-Covalent Interaction energies for large and diverse selection intermolecular complexes biological chemical relevance. To meet the growing demand high-quality quantum mechanical data in sciences, NENCI-2021 starts with 101 molecular dimers widely used S66 S101 databases extends scope these works by (i) including 40 cation-π anion-π complexes, fundamentally important class non-covalent interactions that are...
In this work, we present NENCI-2021, a benchmark database of approximately $8,000$ non-equilibrium non-covalent interaction energies for large and diverse selection intermolecular complexes biological chemical relevance. To meet the growing demand high-quality quantum mechanical data in sciences, NENCI-2021 starts with $101$ molecular dimers widely used S66 S101 databases, extends scope these works by: (i) including $40$ cation- anion-$π$ complexes, fundamentally important class interactions...