Majdi Hochlaf is a Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry at the Gustave Eiffel University, Champs-sur-Marne, France where he has taught since 1996. He is expert on electronic structure methods and their use for the generation of multi-dimensional potential energy surfaces of isolated and embedded molecular systems and their accurate spectroscopies. Vincenzo Barone has served as a Full Professor in Theoretical and Computational Chemistry at the Scuola Normale Superiore, Italy, since 2008. He graduated in chemistry (1976, summa cum laude), he continued his education at the Universities of Marseille, Grenoble, Paris, Erlangen-Nurnberg, Montreal and Berkeley. He became Associate Professor in 1982 and Full Professor in Physical Chemistry in 1994 at the Federico II University of Naples, Italy.

• 1. IntroductionPart I: Theoretical background2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization3. Introduction to Beyond the Born- Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics4. Positively Charged Molecular Ions Electronic Structure Computations5. Nonadiabatic molecular dynamics with classical trajectories6. Summary of the state of the art of density functional theory7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms8. Summary of the state of the art of post-Hartree–Fock methods9. Green’s function methods: theory and applications for ionization potentials and electron affinities10. The quest for high accuracy in quantum chemistry11. From niche to necessity: local coupled cluster methods in modern chemical research12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions13. Transition state theory: a (quasi)classical perspective14. How to embrace the quantum topological atom15. Symmetry-adapted perturbation theory16. Introduction to the application of quantum computing in quantum chemistry17. Machine learning electronic structure methodsPart II: Applications and case studies18. Electronic structure computations of molecular anions and applications19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path21. van der Waals complexes: a computational dispersion challenging case22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes23. Quantum chemistry for astrochemists24. Quantum-chemical approach to rotational spectroscopy25. Computational vibrational spectroscopy26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways27. Ultrafast electronic dynamics through real-time methods: from principles to applications28. Transition-state theory: a step further29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation32. Interfaces, confined systems, and nanosystems33. Processes in solution: a journey from models to application34. Processes in the solid state35. A hitchhiker guide to modeling homogeneous catalysis36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters

Majdi Hochlaf is a Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry at the Gustave Eiffel University, Champs-sur-Marne, France where he has taught since 1996. He is expert on electronic structure methods and their use for the generation of multi-dimensional potential energy surfaces of isolated and embedded molecular systems and their accurate spectroscopies. Vincenzo Barone has served as a Full Professor in Theoretical and Computational Chemistry at the Scuola Normale Superiore, Italy, since 2008. He graduated in chemistry (1976, summa cum laude), he continued his education at the Universities of Marseille, Grenoble, Paris, Erlangen-Nurnberg, Montreal and Berkeley. He became Associate Professor in 1982 and Full Professor in Physical Chemistry in 1994 at the Federico II University of Naples, Italy.

• 1. IntroductionPart I: Theoretical background2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization3. Introduction to Beyond the Born- Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics4. Positively Charged Molecular Ions Electronic Structure Computations5. Nonadiabatic molecular dynamics with classical trajectories6. Summary of the state of the art of density functional theory7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms8. Summary of the state of the art of post-Hartree–Fock methods9. Green’s function methods: theory and applications for ionization potentials and electron affinities10. The quest for high accuracy in quantum chemistry11. From niche to necessity: local coupled cluster methods in modern chemical research12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions13. Transition state theory: a (quasi)classical perspective14. How to embrace the quantum topological atom15. Symmetry-adapted perturbation theory16. Introduction to the application of quantum computing in quantum chemistry17. Machine learning electronic structure methodsPart II: Applications and case studies18. Electronic structure computations of molecular anions and applications19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path21. van der Waals complexes: a computational dispersion challenging case22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes23. Quantum chemistry for astrochemists24. Quantum-chemical approach to rotational spectroscopy25. Computational vibrational spectroscopy26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways27. Ultrafast electronic dynamics through real-time methods: from principles to applications28. Transition-state theory: a step further29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation32. Interfaces, confined systems, and nanosystems33. Processes in solution: a journey from models to application34. Processes in the solid state35. A hitchhiker guide to modeling homogeneous catalysis36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters

Majdi Hochlaf is a Distinguished Professor of Molecular Physics and Physical and Theoretical Chemistry at the Gustave Eiffel University, Champs-sur-Marne, France where he has taught since 1996. He is expert on electronic structure methods and their use for the generation of multi-dimensional potential energy surfaces of isolated and embedded molecular systems and their accurate spectroscopies. Vincenzo Barone has served as a Full Professor in Theoretical and Computational Chemistry at the Scuola Normale Superiore, Italy, since 2008. He graduated in chemistry (1976, summa cum laude), he continued his education at the Universities of Marseille, Grenoble, Paris, Erlangen-Nurnberg, Montreal and Berkeley. He became Associate Professor in 1982 and Full Professor in Physical Chemistry in 1994 at the Federico II University of Naples, Italy.

• 1. IntroductionPart I: Theoretical background2. Robust and efficient design of algorithms in quantum chemistry: the case of Davidson's diagonalization3. Introduction to Beyond the Born- Oppenheimer Approximation: Ultrafast Time-Dependent Electronic and Nuclear Dynamics4. Positively Charged Molecular Ions Electronic Structure Computations5. Nonadiabatic molecular dynamics with classical trajectories6. Summary of the state of the art of density functional theory7. Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms8. Summary of the state of the art of post-Hartree–Fock methods9. Green’s function methods: theory and applications for ionization potentials and electron affinities10. The quest for high accuracy in quantum chemistry11. From niche to necessity: local coupled cluster methods in modern chemical research12. Modeling reaction mechanisms involving metals in homogeneous reaction conditions13. Transition state theory: a (quasi)classical perspective14. How to embrace the quantum topological atom15. Symmetry-adapted perturbation theory16. Introduction to the application of quantum computing in quantum chemistry17. Machine learning electronic structure methodsPart II: Applications and case studies18. Electronic structure computations of molecular anions and applications19. Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes20. Chemical bonds and non-covalent interactions: Topological characterization and study of their evolution along a reaction path21. van der Waals complexes: a computational dispersion challenging case22. Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes23. Quantum chemistry for astrochemists24. Quantum-chemical approach to rotational spectroscopy25. Computational vibrational spectroscopy26. Exploring the unknown: automated methods for finding novel and unexpected reaction pathways27. Ultrafast electronic dynamics through real-time methods: from principles to applications28. Transition-state theory: a step further29. Development and application of an automatic protocol for the determination of rate constants using variable reaction coordinate transition-state theory30. Diabatization and construction of global diabatic potential energy matrices for photodissociation and bimolecular collisions31. The role of electronic structure methods in environmental chemistry: from global warming to pollution mitigation32. Interfaces, confined systems, and nanosystems33. Processes in solution: a journey from models to application34. Processes in the solid state35. A hitchhiker guide to modeling homogeneous catalysis36. Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development37. Quantum mechanics/molecular mechanics simulations of proton transfer processes in vesicular glutamate and D-galactonate transporters