Metal-Ligand Interactions in Chemistry, Physics and Biology

ab initio adlayers adsorbed adsorption aggregates anions approach B3LYP band basis set binding energy bond lengths broken symmetry Catal catalyst cation charge density Chem chemical chemisorption Chemistry cluster model cm¹ complex computational configuration coordination copper correlation corresponding coupling crystal density functional theory desorption determined dimer dipole dissociation effects electrode surface electron density electronic structure energy isomer equations ethylene excited experimental ferroferriborate Figure Freund geometry Hamiltonian hydrogenation initio ionization potentials ions isomer J.Lipkowski kcal/mol kinetic laser layer Lett ligand lowest energy M(CO magnetic matrix mechanism metal atoms metal clusters Metal-Ligand Interactions methods molecular molecules neutral niobium obtained orbitals oxidation oxygen parameters particles PFI-ZEKE Phys potential energy surfaces properties pyridine quantum reactants reactivity rotation Salahub silver clusters simulations solution species spectra spectroscopy spectrum spin sulfate surface concentration temperature theoretical transition metal trimer valence values vanadium vibrational wave function wavenumber zeolite