Identifying systematic DFT errors in catalytic reactions

Identifying systematic DFT errors in catalytic reactions†

The role of exchange in systematic DFT errors for some organic reactions.

Serious (up to 87 kJ mol(-1)) systematic DFT errors in a series of isodesmic reactions are found to be due to the DFT exchange component, and can be largely corrected by substitution of the DFT exchange energy with the Fock exchange energy.

Medical errors in Iranian hospitals: systematic review

Background: Medical errors are those errors or mistakes committed by healthcare professionals due to errors of omission, errors in planning, and errors of execution of a planned healthcare action whether or not it is harmful to the patient. Medical error in hospitals increases morbidity and mortality and decreases patient satisfaction and hospital productivity. This study aimed to determine the...

The role of exchange in systematic DFT errors for some organic reactionsw

Catalytic reactions in ionic liquids.

The chemical industry is under considerable pressure to replace many of the volatile organic compounds (VOCs) that are currently used as solvents in organic synthesis. The toxic and/or hazardous properties of many solvents, notably chlorinated hydrocarbons, combined with serious environmental issues, such as atmospheric emissions and contamination of aqueous effluents is making their use prohib...