Annual Reports in Computational Chemistry, Volume 17 provides timely and critical reviews on important topics in computational chemistry. Topics covered in the series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
1. 1 Introduction - p. 56 2. 2 Wavefunction calculation within the mean field approximation - p. 61 3. 3 Methods for polycentric, nonspherically symmetric, nonperiodic systems - p. 73 4. 4 Radial functions and Gaussian basis set at work: Application to the electronic structure calculation of heavy-element atoms and clusters - p. 80 5. 5 Application to the β-decay of heavy atoms - p. 89 6. 6 Electron elastic cross section in liquid water - p. 104 7. 7 Conclusions - p. 106 8. References - p. 105 9. Further reading - p. 111 10. Chapter Four: Ab initio composite methodologies: Their significance for the chemistry community - p. 122 11. Chapter Five: Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications - p. 163 12. Section B: Quantum Chemistry – Applications - p. 208 13. Chapter Six: Mechanistic studies toward the rational design of oxide catalysts for carbon dioxide hydrogenation - p. 211
Annual Reports in Computational Chemistry, Volume 17 provides timely and critical reviews on important topics in computational chemistry. Topics covered in the series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
1. 1 Introduction - p. 56 2. 2 Wavefunction calculation within the mean field approximation - p. 61 3. 3 Methods for polycentric, nonspherically symmetric, nonperiodic systems - p. 73 4. 4 Radial functions and Gaussian basis set at work: Application to the electronic structure calculation of heavy-element atoms and clusters - p. 80 5. 5 Application to the β-decay of heavy atoms - p. 89 6. 6 Electron elastic cross section in liquid water - p. 104 7. 7 Conclusions - p. 106 8. References - p. 105 9. Further reading - p. 111 10. Chapter Four: Ab initio composite methodologies: Their significance for the chemistry community - p. 122 11. Chapter Five: Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications - p. 163 12. Section B: Quantum Chemistry – Applications - p. 208 13. Chapter Six: Mechanistic studies toward the rational design of oxide catalysts for carbon dioxide hydrogenation - p. 211
