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Table Card RUSMARC
Title: Theoretical and computational chemistry
Other creators: Gulaczyk Iwona; Tylkowski Bartosz; Dermendzhieva Nadezhda; Dutkiewicz Zbigniew; Dzhonova Daniela; Gaitho Francis M.,; Garcia-Valls Ricard; Hoffmann Marcin; Kleiner Isabelle; Kręglewski Marek; Mola Genene T.,; Montornés Josep M.,; Nguyen Ha Vinh Lam; Olkiewicz Magdalena; Panyovska Stela; Pellicane Giuseppe; Pluskota-Karwatka Donata; Staszak Maciej; Tsibranska Irene; Vlaev Serafim
Collection: Электронные книги зарубежных издательств; Общая коллекция
Subjects: Computational chemistry.; Chemistry — Data processing.; Cheminformatics.; Chimio-informatique.; Technology & Engineering — Chemical & Biochemical.; EBSCO eBooks
Document type: Other
File type: PDF
Language: English
Rights: Доступ по паролю из сети Интернет (чтение, печать, копирование)
Record key: on1253313458

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Annotation

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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