Bahmann / Tremblay Chemical Modelling

Volume 18
1. Auflage 2024
ISBN: 978-1-83767-256-1
Verlag: Royal Society of Chemistry
Format: EPUB
Kopierschutz: 6 - ePub Watermark

E-Book, Englisch, Band Volume 18, 178 Seiten

Reihe: Specialist Periodical Reports - Chemical Modelling

Chemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, adiabatic connection formalism in DFT, excited states in porous framework materials, proton-coupled electron transfer as a challenge for quantum chemical methods, modelling plasmon-assisted electron dynamics and atomistic modelling of large biological systems and the need for (un-)realistic approaches.

Autoren/Hrsg.

Bahmann, Hilke

Tremblay, Jean Christophe

Fachgebiete

• Mathematik | Informatik EDV | Informatik Professionelle Anwendung Computersimulation & Modelle, 3-D Graphik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

- The adiabatic connection formalism in DFT: Theory and practice

- Electronic orbital responses of extended systems to static, homogeneous, electromagnetic fields

- Proton-coupled electron transfer as a challenge for quantum chemical methods

- Atomistic modeling of large biological systems and the need for (un-)realistic approaches

- Recent advances in modelling plasmon-assisted electron dynamics

- A theoretical chemistry approach to vibro-polaritonic chemistry with application to infrared spectroscopy and reaction kinetics