Accurate computational prediction of molecular structure and spectra

Articles in the same Issue

1. From Schrodinger to atoms in molecules
2. Overlap dispersion and overlap induction
3. Application of configuration interaction for the study of relativistic effects in atoms and molecules
4. Accurate computational prediction of molecular structure and spectra
5. Multiply-charged cations: remarkable structures and stabilities
6. New strained organic molecules: theory guides experiment
7. Theoretical study of structure and reactions of metalated oximes and oxime ethers
8. Theoretical study of acid-catalyzed hydration of ground and excited state acetylenes
9. Role of Rydberg radicals in electrochemistry
10. Photochemistry of organometallics: potential energy surfaces and reaction mechanisms
11. Fundamental problems in the calculation of interaction potentials
12. Towards a unified view of the description of internal and external fields acting on chemical functional groups
13. On the role of van der Waals interactions in organic chemistry
14. Calculation of the electronic structure of organic polymers as solids
15. Molecular aspects of channel formation and ion transport through membranes
16. Computer automated structure evaluation (CASE) of flavonoids as larval growth inhibitors
17. Estimation of thermodynamic and spatial properties of organic compounds for quantitative molecular design
18. Quantum chemistry in drug design