Predicting Drug Substances Autoxidation

References

Page 1

	Year	Citations
Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke, Matthias Ernzerhof Physical Review Letters Numerical AnalysisEngineeringMachine LearningVariational AnalysisSimple Gga	1996	203.9K
Density-functional thermochemistry. III. The role of exact exchange Axel D. Becke The Journal of Chemical Physics Electron DensityChemical ThermodynamicsEngineeringPhysicsNatural Sciences	1993	101.1K
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis S. H. Vosko, L. Wilk, Marwan Nusair Canadian Journal of Physics Quantum LiquidCorrelation EnergyEngineeringMagnetic ResonanceRpa Correlation Energy	1980	20.4K
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy, Journal of the American Chemical Society EngineeringAltmetric Attention ScoreMolecular BiologyComputational ChemistryChemistry	1985	13.1K
Density-functional theory of atoms and molecules James D. Patterson Annals of Nuclear Energy EngineeringPhysicsNatural SciencesDensity-functional TheoryAtomic Physics	1989	12.6K
From molecules to solids with the DMol3 approach B. Delley The Journal of Chemical Physics EngineeringTheoretical Inorganic ChemistryDmol3 ApproachComputational ChemistryChemistry	2000	10.7K
An all-electron numerical method for solving the local density functional for polyatomic molecules B. Delley The Journal of Chemical Physics Numerical AnalysisEngineeringRitz Variation MethodComputational ChemistryChemistry	1990	10.3K
Density-functional thermochemistry. Axel D. Becke	1996	2.1K
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the <i>v</i> -representability problem Mel Levy Proceedings of the National Academy of Sciences	1979	1.9K
J. Mol. Struct. (Theochem) Ranbir Singh, Bimalendu Deb Journal of Molecular Structure THEOCHEM Universal AlgebraJ. Mol	1996	1.8K

Page 1