1. Introduction Part I: Theoretical background 2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization 3. Introduction to Beyond the Born- Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics 4. Positively Charged Molecular Ions Electronic Structure Computations 5. Nonadiabatic molecular dynamics with classical trajectories 6. Summary of the state of the art of density functional theory 7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms 8.
Summary of the state of the art of post-Hartree-Fock methods 9. Green's function methods: theory and applications for ionization potentials and electron affinities 10. The quest for high accuracy in quantum chemistry 11. From niche to necessity: local coupled cluster methods in modern chemical research 12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions 13. Transition state theory: a (quasi)classical perspective 14. How to embrace the quantum topological atom 15. Symmetry-adapted perturbation theory 16.
Introduction to the application of quantum computing in quantum chemistry 17. Machine learning electronic structure methods Part II: Applications and case studies 18. Electronic structure computations of molecular anions and applications 19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes 20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path 21. van der Waals complexes: a computational dispersion challenging case 22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes 23. Quantum chemistry for astrochemists 24.
Quantum-chemical approach to rotational spectroscopy 25. Computational vibrational spectroscopy 26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways 27. Ultrafast electronic dynamics through real-time methods 28. Transition-state theory: a step further 29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory 30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions 31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation 32.
Interfaces, confined systems, and nanosystems 33. Processes in solution 34. Processes in the solid state 35. A hitchhiker guide to modeling homogeneous catalysis 36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development 37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters.