Annual reports in computational chemistry. Volume 15 /

• Άλλοι συγγραφείς: Dixon, David A. (Επιμελητής έκδοσης)
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Amsterdam, Netherlands : Elsevier, 2019.
• Σειρά: Annual Reports in Computational Chemistry Volume 15
• Θέματα: Chemistry > Data processing.; Chemistry > Computer simulation.; Electronic books.

Annual Reports in Computational Chemistry, Volume 15, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial setti...

Πίνακας περιεχομένων:

• Section A: Quantum chemistry : methodology: 1. Numerical evidence invalidating finite-temperature many-body perturbation theory / Punit K. Jha, So Hirata
• 2. Converging finite-temperature many-body perturbation theory in the grand canonical ensemble that conserves the average number of electrons / So Hirata, Punit K. Jha
• 3. Spectroscopy of linear and circular polarized light with the exact semiclassical light-matter interaction / Marjan Khamesian, Ignacio Fdez. Galván, Mickaël G. Delcey, Lasse Kragh Sørensen, Roland Lindh.
• Section B: Quantum chemistry : high performance computing developments: 4. Tensor representations and symmetry in many-electron wave functions / T. Daniel Crawford, Roberto Di Remigio.
• Section C: Quantum chemistry : nanoparticles: 5. Structures and evolution of metal oxide nanoclusters : bottom-up genetic algorithm and fragment-based energy decomposition model / Mingyang Chen.
• Section D: Quantum chemistry : applications: 6. Computational vibrational spectroscopy for the detection of molecules in space / Ryan C. Fortenberry, Timothy J. Lee
• 7. A comparison of methods for theoretical photochemistry: Applications, successes and challenges / Nicholas S. Hill, Michelle L. Coote
• 8. Mechanism of oxide-catalyzed selective oxidation : a computational perspective / Shenggang Li, David A. Dixon.