Theoretical and computational chemistry

sort by:

Dataset Associated with the Manuscript "Path Toward High-Throughput Synthesis Planning via Performance Benchmarking"

Dataset Associated with the Manuscript "Path Toward High-Throughput Synthesis Planning via Performance Benchmarking"

dataset posted on 2024-08-09

QM1B: one billion quantum mechanical simulations containing 9-11 heavy atoms

dataset posted on 2023-11-08

collection:
QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets

posted on 2023-07-22

Fenna–Matthews–Olson (FMO) datasets

dataset posted on 2023-07-22

Spin-Boson dataset

dataset posted on 2023-07-22