Mathematical Physics in Theoretical Chemistry

Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. Brings together the most important aspects and recent advances in theoretical and computational chemistryCovers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computersPresents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry INDICE: 1. The Hartree-Fock Approximation 2. Slater and Gaussian Basis Functions and Computation of Molecular Integrals 3. Post Hartree-Fock Methods: Configuration Interaction, Many-Body Perturbation Theory, Couple-Cluster Theory 4. Density-Functional Methods 5. Vibrational Energies and Partition Functions 6. Quantum Monte-Carlo 7. Computational Chemistry on Personal Computers 8. Quantitative Structure-Activity Relationship (QSAR) models for Chemical Structures and Biological Activity 9. Chemical Applications of Graph Theory 10. Singularity Analysis in Quantum Chemistry 11. Diagrammatic Methods in Quantum Chemistry 12. Quantum Chemistry on a Quantum Computer

• ISBN: 978-0-12-813651-5
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 400
• Fecha Publicación: 01/09/2018
• Nº Volúmenes: 1
• Idioma: Inglés