A Snapshot of Molecular Electronic Structure Theory and its Applications

Erscheinungsjahr 2025
ISBN: 978-0-443-41582-1
Verlag: Elsevier Science & Technology

Buch, Englisch, Format (B × H): 152 mm x 229 mm

A Snapshot of Molecular Electronic Structure Theory and its Applications, Volume 92 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters on topics such as Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO, A first step towards the development of exchange-correlation functionals from X-ray diffraction data, Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO), Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril, Time dependent potential models for atomic spectroscopy in atmospheric plasmas, and much more.

Additional chapters cover Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential, Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization, A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems, Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems, and more.

Autoren/Hrsg.

Weitere Mitwirkende

Brändas, Erkki J.

Hoggan, Philip E.

Coletti, Cecilia

Fachgebiete

• Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik
• Naturwissenschaften Physik Angewandte Physik Biophysik
• Naturwissenschaften Chemie Chemie Allgemein
• Naturwissenschaften Chemie Physikalische Chemie
• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik

Inhaltsverzeichnis

1. Polynomial expression of variable precision of molecular integrals for orbital exponents and atomic distances over STO
Jun Yasui Jr.
2. A first step towards the development of exchange-correlation functionals from X-ray diffraction data
Alessandro Genoni
3. Quantum Mechanical Insights into the Properties of Graphene-like Zinc Oxide (g-ZnO)
Cahit Orek
4. Theoretical study of structural aspects and interactions between Ederavone and Cucurbit(7)uril
Lafifi Ismahan, Merabet Noura, Imane Djellala, Madi Fatiha and Nouar Leila
5. Time dependent potential models for atomic spectroscopy in atmospheric plasmas
Antonio Sarsa
6. Anionic resonances of Mg and Ca from an electron propagator based on a multiconfigurational reference state and a complex absorbing potential
Kousik Samanta
7. Massively Lockstep-Parallel Algorithms for Full-Isomerspace Geometry Optimization
James Emil Avery
8. A Comprehensive Investigation of the Dirac-like Equation. A case study hydrogen-like atomic and molecular systems
Ali Bagci and Philip E. Hoggan
9. Many-Body Expansion of systems from Hydrogen bonded systems to Light Nuclear Systems
Demeter Tzeli
10. Adsorption and confinement of small molecules on carbon-based nanomaterials: accurate force field parameters, review and new insights
Andrea Lombardi, Noelia Faginas-Lago, Luca Mancini and Fernando Pirani
11. Quantum Monte Carlo method for metal catalysis: best practices to obtain chemically accurate activation barriers
Philip E. Hoggan and Ali Bagci
12. Digitalization of Free-Radical Polymerization
Elena Sheka

Über Autor(innen)

Hoggan, Philip E.
Born in Aberystwyth, Wales and educated at Trinity College Cambridge, Philip Hoggan has always been French and British. After a mathematical chemistry background, he has studied a number of theoretical systems, with a DSc by research obtained in 1991 at Nancy, France on the way physical interaction between molecules and solid surfaces is a precursor to catalysis. This was treated entirely on the basis of Quantum Mechanics and applied, first to cis-trans butadiene isomerization on alumina and then a number of 'organic' reactions.
The first lectureship was at Caen, Normandy from 1992. This period led to some fundamental research of ab initio Slater electronic structure calculations for more than 3 atoms. The first related code STOP was published in February 1996 after much work by a postdoctoral fellow A. Bouferguène, now Professor at U Alberta. After continuing to study catalytic systems at Caen, from a theoretical viewpoint, Philip Hoggan was appointed to the Chair of Theoretical Chemistry in Clermont from May 1998. This is still essentially his teaching position, although research interests have switched to solid-state (surface) physics joining the Pascal Institute for physics in Clermont from 2005. This followed a visiting professor stay of 18 months at Tallahassee, Florida in Theoretical Physics.
Research emphasis has shifted from the STOP era (where the problem was solved by Coulomb Resolution in 2008) to Quantum Monte Carlo (QMC). The CNRS paid leave for a couple of years for Philip Hoggan to learn about this technique from Cyrus Umrigar, Julien Toulouse, Michel Caffarel and others. Of course, it eventually led to a project to calculate catalytic reactions on metal surfaces that was initiated by G-J Kroes (Leiden, NL) and his ERC in 2014. K Doblhoff-Dier arrived in Clermont for a ground-breaking research fellowship and each of us continues to produce very accurate work e.g. on hydrogen (production and dissociation on metals), as a clean fuel for renewable energy.
Now, in 2023 we enter the 400th anniversary of Blaise Pascal's birth. He invented calculators, some of which are in the Clermont museum. It is wonderful to work in the institute that bears his name conducting QMC on catalytic hydrogen synthesis on super-calculators: the tools that trace their roots to his 'Pascaline'.
Philip Hoggan is married and has twin daughters.

Brändas, Erkki J.
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.