Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond

Keyphrases

• Sulfur 100%
• Small Molecules 100%
• Electronic Spectra 100%
• Cysteine 100%
• Active Sites 66%
• Imidazole 66%
• Blue Copper Protein 66%
• Reduced Form 33%
• Low-lying 33%
• High Energy 33%
• Metal Center 33%
• Electronically Excited States 33%
• Exchange-correlation Functionals 33%
• Time-dependent Density Functional Theory 33%
• Molecular Systems 33%
• Excitation Energy 33%
• Electronic Structure 33%
• Configuration Interaction Calculations 33%
• Small Molecular 33%
• Low-lying Excited States 33%
• 3d Orbital 33%
• 1-exchange 33%
• Antibonding 33%
• Multireference Configuration Interaction 33%
• Positive Ions 33%
• Singly Occupied Molecular Orbital 33%
• Data Configuration 33%
• Oxidized Form 33%
• Neutral Molecules 33%

Chemistry

• Excited State 100%
• Blue 100%
• Copper Protein 100%
• Imidazole 100%
• Cysteine 100%
• Time-Dependent Density Functional Theory 50%
• Electronic State 50%
• Multireference Configuration Interaction 50%
• Molecular Orbital 50%
• Positive Ion 50%