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Illas, F.
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Illas, F.
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Gas-Phase Errors Affect DFT-Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide
by
Almeida, M.O
,
Calle-Vallejo, F.
,
Illas
,
F
.
,
Kolb, M.J
,
Lanza, M.R.V
Published 2022
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Related Subjects
Bond strength (chemical)
Chemical plants
Cost effectiveness
DFT-based
Density-functional calculations
Electrocatalysis
Electrolytic reduction
Errors
Gas-phase error
Gas-phases
Gases
Hydrogen peroxide
Hydrogen peroxide production
Hydrogen production
Oxidation
Oxygen Reduction
Oxygen reduction reaction
Phase error
Semi-empirical
Semiempirical correction
density functional calculations
gas-phase errors
hydrogen peroxide production
oxygen reduction reaction
semiempirical corrections
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