Accurate and Rapid Prediction of pKa of Transition Metal Complexes: Semiempirical Quantum Chemistry with a DataAugmented Approach | Theoretical and Computational Chemistry | ChemRxiv | Cambridge Open Engage
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science: The Journal of Chemical Physics: Vol 149, No 18
Construction of a robust, large-scale, collaborative database for raw data in computational chemistry: the Collaborative Chemistry Database Tool (CCDBT). | Semantic Scholar
Chemoinformatics-based enumeration of chemical libraries: a tutorial | Journal of Cheminformatics | Full Text
ACCDB: A collection of chemistry databases for broad computational purposes - Morgante - 2019 - Journal of Computational Chemistry - Wiley Online Library
Table 111 from The role of databases in support of computational chemistry calculations | Semantic Scholar
Deep integration of machine learning into computational chemistry and materials science | Semantic Scholar
EPA's DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research - ScienceDirect
PCCDB Project
ChemAlive Database $10,000 for 134,000 Molecules by Peter Damian Jarowski — Kickstarter
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs: The Journal of Chemical Physics: Vol 155, No 20
Evolution of the research workflow in computational chemistry. The... | Download Scientific Diagram
PCCDB Project
Free and open source software for computational chemistry education - Lehtola - 2022 - WIREs Computational Molecular Science - Wiley Online Library
Broombridge Quantum Chemistry Schema - Azure Quantum | Microsoft Learn
CSE Computational Science & Engineering Department CHEMICAL DATABASE SERVICE 1 Introduction to the Chemical Database Service. - ppt download
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method | Journal of Chemical Information and Modeling
GitHub - peverati/ACCDB: A Computational Chemistry DataBase
quantum-chemistry · GitHub Topics · GitHub
PCCDB Project
WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets | Physical Chemistry | ChemRxiv | Cambridge Open Engage
Sixty-Four Free Chemistry Databases | Depth-First
PCCDB Project
Computational Chemistry Highlights: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models
The MolSSI QCArchive
Construction of a robust, large-scale, collaborative database for raw data in computational chemistry: The Collaborative Chemistry Database Tool (CCDBT) - ScienceDirect
Informing geometric deep learning with electronic interactions to accelerate quantum chemistry | PNAS
