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Theoretical and computational chemistry / edited by Iwona Gulaczyk and Bartosz Tylkowski. — 1 online resource (XII, 258 pages). — In English. — <URL:http://elib.fa.ru/ebsco/2999320.pdf>.

Record create date: 5/26/2021

Subject: Computational chemistry.; Chemistry — Data processing.; Cheminformatics.; Chimio-informatique.; Technology & Engineering — Chemical & Biochemical.; Chemistry — Data processing.; Computational chemistry.

Collections: EBSCO

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This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics. The authors detail how calculations can be used to solve a wide range of practical challenges encountered in research and industry.

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Table of Contents

  • Preface
  • Contents
  • List of contributing authors
  • 1 Computational methods for calculation of protein-ligand binding affinities in structure-based drug design
  • 2 Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry
  • 3 Floppy molecules—their internal dynamics, spectroscopy and applications
  • 4 Computational studies on statins photoactivity
  • 5 Artificial intelligence in the modeling of chemical reactions kinetics
  • 6 Modelling of enzyme kinetics: cellulose enzymatic hydrolysis case
  • 7 Computational approach to the study of morphological properties of polymer/fullerene blends in photovoltaics
  • 8 Modeling and assessment of the transfer effectiveness in integrated bioreactor with membrane separation
  • Index

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