Full Description
Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.
Contents
From the Contents: Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces.- Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems.- Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms.- Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method.
