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Volumn 45, Issue 18, 2006, Pages 2893-2897
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Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations
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Author keywords
Ab initio calculations; Hydrolysis; Reaction mechanisms; Solvent effects; Thermodynamics
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Indexed keywords
AB INITIO CALCULATIONS;
CAR-PARRINELLO METADYNAMICS SIMULATION;
NUCLEOPHILIC ATTACK;
SOLVENT EFFECTS;
COMPUTATION THEORY;
COMPUTER SIMULATION;
FREE ENERGY;
HYDROLYSIS;
MOLECULAR DYNAMICS;
SOLUTIONS;
NITROGEN COMPOUNDS;
ALKALI;
FORMAMIDE;
FORMAMIDE DERIVATIVE;
SOLVENT;
ARTICLE;
CHEMICAL STRUCTURE;
CHEMISTRY;
COMPUTER SIMULATION;
HYDROLYSIS;
PH;
SOLUTION AND SOLUBILITY;
ALKALIES;
COMPUTER SIMULATION;
FORMAMIDES;
HYDROGEN-ION CONCENTRATION;
HYDROLYSIS;
MODELS, MOLECULAR;
MOLECULAR STRUCTURE;
SOLUTIONS;
SOLVENTS;
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EID: 33746191904
PISSN: 14337851
EISSN: None
Source Type: Journal
DOI: 10.1002/anie.200600283 Document Type: Article |
Times cited : (70)
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References (24)
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