Theoretical and computational chemistry : applications in industry, pharma, and materials science / Iwona Gulaczyk, Bartosz Tylkowski.

Format:

Book

Author/Creator:

Gulaczyk, Iwona, author.

Tylkowski, Bartosz, author.

Language:

English

Subjects (All):

Chemistry--Data processing.

Chemistry.

Cryochemistry.

Physical Description:

1 online resource (XII, 258 p.)

Place of Publication:

Berlin ; Boston, MA : Walter de Gruyter GmbH, [2021]

Language Note:

In English.

Summary:

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.

Contents:

Frontmatter

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

Notes:

Description based on print version record.

ISBN:

9783110678215

3110678217

OCLC:

1253313458