Reaction of H₂ with a binuclear zirconium dinitrogen complex - Evaluation of theoretical models and hybrid approaches

Keyphrases

• Hybrid Method 100%
• Molecular Orbital 100%
• Zirconia 100%
• Binuclear 100%
• Dinitrogen Complex 100%
• Complex Assessment 100%
• Complex Structure 50%
• Small Changes 50%
• Substituent Effect 50%
• Activation Energy 50%
• Dihydrogen 50%
• Experimental Structure 50%
• Transition Structure 50%
• ONIOM 50%
• Zirconium Complexes 50%
• Potential Energy Profile 50%
• Ancillary Ligand 50%
• Molecular Hybrids 50%

Chemistry

• Zirconium 100%
• Dinitrogen 100%
• Molecular Orbital 66%
• Substituent Effect 33%
• Reaction Activation Energy 33%
• Dihydrogen 33%
• Structure 33%
• Potential Energy 33%

Pharmacology, Toxicology and Pharmaceutical Science

• Molecular Orbital 100%