- Ab Initio Calculation of UV–vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins
2024/05/21 by G. Ganguly, Zdeněk Havlas, Josef Michl · 1 voice · 1 citation
Chemistry · Engineering · Materials Science · #Ab initio #Ab initio quantum chemistry methods #Absorption (acoustics) #Absorption spectroscopy #Atomic physics #Chemistry #Complete active space #Computational chemistry #Configuration interaction #Coupling (piping) #Density functional theory #Inorganic chemistry #Metal-Catalyzed Oxygenation Mechanisms #Molecule #Multireference configuration interaction #Optics #Organic chemistry #Perturbation theory (quantum mechanics) #Photochemistry #Porphyrin and Phthalocyanine Chemistry #Quantum mechanics #Relativistic quantum chemistry #Spin–orbit interaction #Surface Chemistry and Catalysis