Chemical Compounds
Density functional theory
Excitation energy
Polysaccharides
Electronic structure
Wave functions
Electron correlations
Absorption spectra
Excited states
Molecules
Paramagnetic resonance
Discrete Fourier transforms
Transition metals
Atoms
Quantum chemistry
Electrons
Chemical activation
Quantum theory
Substrates
Hydrogen Peroxide
iron hydrogenase
Chromophores
Coordination Complexes
nickel-iron hydrogenase
ferryl iron
Nitrogen
permanganic acid
Photolysis
Molecular mechanics
Inorganic Chemistry
Isomers
Oxidation
Depolymerization
Chemotherapy
Superoxides
Polarization
Water
Molecular structure
Charge transfer
Conformations
Hydrides
Ions
Chromium
Physics & Astronomy
density functional theory
embedding
self consistent fields
excitation
wave functions
absorption spectra
electronic structure
nitrosyls
reactivity
electron paramagnetic resonance
chromium
energy
molecules
electrons
relativistic effects
transition metals
automatic frequency control
nitric oxide
electronics
orbitals
oscillator strengths
