Discovery of Energy Storage Molecular Materials Using Quantum Chemistry-Guided Multiobjective Bayesian Optimization
- 14 October 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in Chemistry of Materials
- Vol. 33 (20) , 8133-8144
Abstract
No abstract availableKeywords
Funding Information
- Basic Energy Sciences
This publication has 73 references indexed in Scilit:
- Experimental and Computed Absolute Redox Potentials of Polycyclic Aromatic Hydrocarbons are Highly Linearly Correlated Over a Wide Range of Structures and PotentialsThe Journal of Physical Chemistry A, 2010
- Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributionsJournal of Cheminformatics, 2009
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface TensionsThe Journal of Physical Chemistry B, 2009
- Long-range corrected hybrid density functionals with damped atom–atom dispersion correctionsPhysical Chemistry Chemical Physics, 2008
- Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl SulfoxideThe Journal of Physical Chemistry B, 2006
- Latin hypercube sampling and the propagation of uncertainty in analyses of complex systemsReliability Engineering & System Safety, 2003
- A fast and elitist multiobjective genetic algorithm: NSGA-IIIEEE Transactions on Evolutionary Computation, 2002
- 6‐31G* basis set for third‐row atomsJournal of Computational Chemistry, 2001
- An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large moleculesThe Journal of Chemical Physics, 1998
- Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization thresholdThe Journal of Chemical Physics, 1998