Chemical Physics and Quantum Chemistry: Volume 81

ISBN-13: 9780128197578 / Angielski / Twarda / 2020 / 312 str.

Erkki J. Brandas; Kenneth Ruud

Spis treści

1. János Ladik some reminiscences

Maximilian Seel

The tragicomedy of modern theoretical biology

Maximilian Seel and János Ladik

2. Molecular attochemistry: Correlated electron dynamics driven by light

Peter Saalfrank, Florian Bedurke, Chiara Heide, Tillmann Klamroth, Stefan Klinkusch, Pascal Krause, Mathias Nest and Jean Christophe Tremblay

3. Fundamental and approximate symmetries, parity violation and tunneling in chiral and achiral molecules

Martin Quack, Georg Seyfang and Gunther Wichmann

4. On the development and implementation of multi-CPU parallel versions of accurate, general purpose, methods of multireference perturbation theories

Run R. Li and Mark R. Hoffmann

5. Treating the motion of nuclei and electrons in atomic and molecular quantum mechanical calculations on an equal footing: Non-Born-Oppenheimer quantum chemistry

Saeed Nasiri, Sergiy Bubin and Ludwik Adamowicz

6. The bound state stability of the hydride ion in HF theory

Hazel Cox, Adam L. Baskerville, Ville J.J. Syrjanen and Michael Melgaard

7. Theoretical study of bisphenol A photolysis

Elena N. Bocharnikova, Olga N. Tchaikovskaya, Olga K. Bazyl, Viktor Ya. Artyukhov and George V. Mayer

8. The anisotropy and temperature dependence in the mobility of rubrene

Yu-Jie Zhong, Chang-Feng Lan, Bo-Chao Lin, Chong-Der Hu, Yuan-Chung Cheng and Chao-Ping Hsu

9. Competing excited-state deactivation processes in bacteriophytochromes

Bo Durbeej

10. The influence of monovalent and divalent metal cations on the stability of the DNA-protein interaction in the nucleosome core particle

Alex-Adrian Farca? and Attila Bende

11. Quantum chemistry assisted by machine learning

Pavlo O. Dral

O autorze

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD's from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology - from the microscopic realm to the cosmological rank. Kenneth Ruud is a professor of theoretical chemistry at UiT The Arctic University of Norway (Norway). He received his Ph.D. degree from the University of Oslo in 1998 (supervisor Trygve Helgaker) and spent 2 years as a postdoctoral fellow in San Diego with Peter Taylor before moving to Tromsø in 2001. His main research interests are development of new ab initio methods for the study of molecular properties and light-matter interactions for both relativistic and non-relativistic quantum-chemical methods. Additional interests include solvent effects (continuum and QM/MM methods) and the effects of molecular vibrations on molecular properties. He is an author of several quantum chemistry program: Dalton, Dirac, ReSpect, and OpenRSP.