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Principles and practices of molecular properties: Theory, modeling and simulations
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
2018 (English)Book (Other academic)
Abstract [en]

A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician's microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light-matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature. 

Place, publisher, year, edition, pages
Wiley , 2018. p. 1-468
Series
Principles and Practices of Molecular Properties: Theory, Modeling and Simulations
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-236782DOI: 10.1002/9781118794821Scopus ID: 2-s2.0-85050296383ISBN: 9781118794821 (print)ISBN: 9780470725627 (print)OAI: oai:DiVA.org:kth-236782DiVA, id: diva2:1277142
Note

QC 20190109

Available from: 2019-01-09 Created: 2019-01-09 Last updated: 2019-03-18Bibliographically approved

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Norman, Patrick

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CiteExportLink to record
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Citation style
  • apa
  • harvard1
  • ieee
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  • de-DE
  • en-GB
  • en-US
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  • nn-NO
  • nn-NB
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  • Other locale
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Output format
  • html
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  • asciidoc
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