Concepedia
Topics in Catalysis · 2006 · 116 citations · 35 references
Materials ScienceOxygen Reduction ReactionChemical EngineeringMechanistic StudiesEngineeringCorrosionOxidation ResistanceCatalytic Selective OxidationCatalysisBimoo XChemistryChemical Kinetics
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations
Electron Density, Chemical Thermodynamics, Engineering +13
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations
Electron Density, Gradient Expansions, Engineering +14
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.3K citations
Electron Density, Innermost Core Electron, Outer Core Orbitals +12
ReaxFF: A Reactive Force Field for Hydrocarbons
Adri C. T. van Duin, Siddharth Dasgupta, François Lorant et al. · The Journal of Physical Chemistry A · 2001 · 6.1K citations
Bond Dissociation, Chemical Kinetics, Chemical Thermodynamics +15
Charge equilibration for molecular dynamics simulations
Anthony K. Rappé, William A. Goddard · The Journal of Physical Chemistry · 1991 · 3.4K citations
Engineering, Databases, Altmetric Attention Score +19