Capitulo de libro
SPIN-POLARIZED REACTIVITY INDICES FROM DENSITY FUNCTIONAL THEORY: THEORY AND APPLICATIONS
Registro en:
978-1-84755-526
1070378
Institución
Resumen
Density functional theory (DFT) is a very popular and widely used methodology to investigate the electronic structure of many chemical systems having a variety of complexities.1–7 This theory uses the electron density function ?(r) as the basic quantity from which all atomic and molecular properties...