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Computational techniques for analytical chemistry and bioanalysis / edited by Philippe B. Wilson and Martin Grootveld.

Contributor(s): Material type: TextTextSeries: RSC theoretical and computational chemistry series ; 20.Publisher: London : Royal Society of Chemistry, [2021]Description: 1 online resourceContent type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9781788019859
  • 1788019857
  • 9781788015882
  • 1788015886
Subject(s): Additional physical formats: Print version:: Computational techniques for analytical chemistry and bioanalysisDDC classification:
  • 543.0285 23
LOC classification:
  • QD75.4.E4 C66 2021
Online resources:
Contents:
Univariate and Multivariate Statistical Approaches to the Analysis and Interpretation of NMR-based Metabolomics Datasets of Increasing Complexity / Benita Percival, Miles Gibson, Justine Leenders, Philippe B. Wilson and Marting Grootveld -- Recent advances in Computational NMR Spectrum Prediction / Abril C. Castro and Marcel Swart -- Computational Vibrational Spectroscopy : A Contemporary Perspective / Diego J. Alonso de Armi�no, Mariano C. Gonz�alez Lebrero, Dami�an A. Scherlis and Dar�io A. Estrin -- Isotope Effects as Analytical Probes : Applications of Computational Theory / Piotr Paneth and Agnieszka Dybala-Defratyka -- Applications of Computational Intelligence Techniques in Chemical and Biochemical Analysis / Miles Gibson, Benita Percival, Martin Grootveld, Katy Woodason, Justine Leenders, Kingsley Nwosu, Shina Caroline Lynn Kamerlin and Phili[[e B. Wilson -- Computational Spectroscopy and Photophysics in Complex Biological Systems : Towards an In Silico Photobiology / Antonio Franc�es-Monerris, Marco Marazzi, Vanessa Besancenot, St�ephanie Grandemange, Xavier Assfeld and Antonio Monari -- Bridging the Gap Between Atomistic Molecular Dynamics Simulations and Wet-lab Experimental Techniques : Applications to Membrane Proteins / Lucie Delemotte -- Solid State Chemistry : Computational Chemical Analysis for Materials Science / Estelina Lora da Silva, Sandra Galmarini, Lionel Maurizi, Mario Jorge Cesar dos Santos, Tao Yang, David J. Cooke and Marco Molinari -- Electron Spin Resonance for the Detection of Paramagnetic Species : From Fundamentals to Computational Methods for Simulation and Interpretation / Inocencio Mart�in, Leo Martin, Anwesha Das, Martin Grootveld, Valentin Radu, Melissa L. Mather and Philippe B. Wilson.
Summary: This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.
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Univariate and Multivariate Statistical Approaches to the Analysis and Interpretation of NMR-based Metabolomics Datasets of Increasing Complexity / Benita Percival, Miles Gibson, Justine Leenders, Philippe B. Wilson and Marting Grootveld -- Recent advances in Computational NMR Spectrum Prediction / Abril C. Castro and Marcel Swart -- Computational Vibrational Spectroscopy : A Contemporary Perspective / Diego J. Alonso de Armi�no, Mariano C. Gonz�alez Lebrero, Dami�an A. Scherlis and Dar�io A. Estrin -- Isotope Effects as Analytical Probes : Applications of Computational Theory / Piotr Paneth and Agnieszka Dybala-Defratyka -- Applications of Computational Intelligence Techniques in Chemical and Biochemical Analysis / Miles Gibson, Benita Percival, Martin Grootveld, Katy Woodason, Justine Leenders, Kingsley Nwosu, Shina Caroline Lynn Kamerlin and Phili[[e B. Wilson -- Computational Spectroscopy and Photophysics in Complex Biological Systems : Towards an In Silico Photobiology / Antonio Franc�es-Monerris, Marco Marazzi, Vanessa Besancenot, St�ephanie Grandemange, Xavier Assfeld and Antonio Monari -- Bridging the Gap Between Atomistic Molecular Dynamics Simulations and Wet-lab Experimental Techniques : Applications to Membrane Proteins / Lucie Delemotte -- Solid State Chemistry : Computational Chemical Analysis for Materials Science / Estelina Lora da Silva, Sandra Galmarini, Lionel Maurizi, Mario Jorge Cesar dos Santos, Tao Yang, David J. Cooke and Marco Molinari -- Electron Spin Resonance for the Detection of Paramagnetic Species : From Fundamentals to Computational Methods for Simulation and Interpretation / Inocencio Mart�in, Leo Martin, Anwesha Das, Martin Grootveld, Valentin Radu, Melissa L. Mather and Philippe B. Wilson.

This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.

Online resource; title from digital title page (viewed on January 15, 2021).

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