Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules

scientific article published on 21 July 2020

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules is …
instance of (P31):
scholarly articleQ13442814

External links are
P356DOI10.1038/S41597-020-00588-X
P932PMC publication ID7374734
P698PubMed publication ID32694541

P50authorRobert PatonQ19862676
Peter C. St. JohnQ59343045
Seonah KimQ88452958
Yanfei GuanQ92956173
P2093author name stringYeonjoon Kim
Brian D Etz
P2860cites workOptogenetics inspired transition metal dichalcogenide neuristors for in-memory deep recurrent neural networksQ96685658
Open Babel: An open chemical toolboxQ21198766
cclib: A library for package-independent computational chemistry algorithmsQ27144102
Fast and Accurate Modeling of Molecular Atomization Energies with Machine LearningQ27144201
Covalent radii revisitedQ28315270
Quantum-chemical insights from deep tensor neural networksQ28817466
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94Q28842789
Managing the computational chemistry big data problem: the ioChem-BD platformQ30874078
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost.Q33631061
Quantum chemistry structures and properties of 134 kilo moleculesQ35066538
Better Informed Distance Geometry: Using What We Know To Improve Conformation GenerationQ35843566
Electron transfer initiated reactions: bond formation and bond dissociationQ37213714
Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactionsQ38311174
Molecular graph convolutions: moving beyond fingerprints.Q38828100
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error.Q45945599
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules.Q47107534
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other funQ57402104
PubChem 2019 update: improved access to chemical dataQ58106115
Gas-phase tropospheric chemistry of biogenic volatile organic compounds: a reviewQ59345221
Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified LigninsQ60475455
Less is more: Sampling chemical space with active learningQ89363071
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learningQ91528852
A Pyridine-Pyridine Cross-Coupling Reaction via Dearomatized Radical IntermediatesQ92537304
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning ApproachQ93072677
P433issue1
P304page(s)244
P577publication date2020-07-21
P1433published inScientific DataQ27725928
P1476titleQuantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules
P478volume7

Search more.