17 Best Books on Computational Chemistry

We have compiled a list of the Best Reference Books on Computational Chemistry, which are used by students of top universities, and colleges. This will help you choose the right book depending on if you are a beginner or an expert. Here is the complete list of Computational Chemistry Books with their authors, publishers, and an unbiased review of them as well as links to the Amazon website to directly purchase them. If permissible, you can also download the free PDF books on Computational Chemistry below.

1. Computational Chemistry

 
1."Computer Simulation of Liquids" by M P Allen and D J Tildesley
“Computer Simulation of Liquids” Book Review: The book serves as a practical guide to molecular dynamics, providing information on the theories and structure of liquids, as well as methods for developing and testing models using experimental data. Additionally, it is a valuable resource for those looking to understand the chemistry and physics of liquids.

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2."Computational Chemistry" by Jolly
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3."Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" by Errol G Lewars
“Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics” Book Review: This revised and updated book is an essential guide for researchers in computational chemistry. It covers both basic principles and applications with flow diagrams. This book includes expanded physical activities, challenging questions, and copious exercises that provide in-depth testing. It also covers the use of matrices in computational chemistry. This book is an essential reference textbook for students and researchers in the field, with unique content and detailed discussions.

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4."Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems" by David Young
“Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems” Book Review: This book is a practical guide for professional chemists, focusing on the application of computational chemistry techniques to solve everyday chemistry problems. It offers clear and straightforward explanations of the principles of computational chemistry and covers its application to biochemical systems and polymers. Additionally, the book provides a useful summary of the advantages and disadvantages of different approximation techniques.

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5."Computational Chemistry" by Errol Lewars
“Computational Chemistry” Book Review: This book is a widely used resource for academic and industrial researchers in chemistry. It offers a comprehensive overview of the field, explaining the underlying theory clearly and meaningfully. The book covers important topics such as potential energy surfaces and density functional theory (DFT) and provides an outline of what computational chemistry entails. Furthermore, it delves into molecular mechanics and quantum mechanics in computational chemistry.

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6."Introduction to Computational Chemistry" by Frank Jensen
“Introduction to Computational Chemistry” Book Review: This book provides a comprehensive overview of the fundamental principles underlying various computational methods. It covers important method developments and improvements, such as polarizable force fields, tight-binding DFT, and more extensive DFT. Additionally, the book explores Accelerated Molecular Dynamics methods, as well as tensor decomposition methods and cluster analysis.

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7."Computational Chemistry" by Guy H Grant and W Graham Richards
“Computational Chemistry” Book Review: This book provides an in-depth exploration of how computers are used in chemistry, covering topics such as solid-state system modeling and the design of complex molecules. It offers an introduction to the methods currently utilized by computational chemists, highlighting the value of computers in modern chemical research. The book covers a range of computational techniques and explains how they can be applied to single molecules, including quantum mechanics, molecular mechanics, and statistical mechanics. Additionally, the book delves into biomolecule modeling and drug design.

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2. Applications of Computational Chemistry

 
1."Plasmonics: Theory and Applications (Challenges and Advances in Computational Chemistry and Physics)" by Tigran V Shahbazyan and Mark I Stockman
“Plasmonics: Theory and Applications (Challenges and Advances in Computational Chemistry and Physics)” Book Review: In its latest edition, this book showcases the most recent theoretical developments in plasmonics and their diverse applications across physics, chemistry, materials science, engineering, and medicine. The book focuses on the latest advances in several key areas of plasmonics, such as plasmon-enhanced spectroscopies, light scattering, many-body effects, nonlinear optics, and ultrafast dynamics. It offers clear explanations of the theoretical and computational methods utilized in these investigations, including electromagnetic calculations and nonequilibrium electron dynamic calculations. Moreover, the book provides a comprehensive overview of these methods and their various applications to current problems of interest.

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2."Computational Materials Chemistry: Methods and Applications" by L A Curtiss and M S Gordon
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3."Computational Chemistry and Molecular Modeling: Principles and Applications" by K I Ramachandran and Gopakumar Deepa
“Computational Chemistry and Molecular Modeling: Principles and Applications” Book Review: This textbook fills the void between introductory level textbooks and highly specialized monographs, providing a comprehensive overview of molecular modeling with detailed theoretical background and in-depth descriptions of its various applications in chemistry and related fields, such as drug design, molecular sciences, biomedical, polymer, and materials engineering. The book offers special chapters on basic mathematics and the use of relevant software tools, and it features numerous numerical examples, exercises, and explanatory discussions, along with a website containing various application tools that are useful for both students and lecturers.

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4."Hydrogen Bonding - New Insights (Challenges and Advances in Computational Chemistry and Physics)" by Slawomir Grabowski
“Hydrogen Bonding – New Insights (Challenges and Advances in Computational Chemistry and Physics)” Book Review: The book provides a deeper comprehension of hydrogen binding conditions by utilizing examples from experimental studies to exemplify theoretical research. It covers the most critical subjects from recent studies and is a significant information source, particularly for physical and theoretical chemists, spectroscopists, crystallographers, and individuals involved in chemical physics. This edition of the book is highly recommended for those interested in enhancing their knowledge of the subject matter.

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5."Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications (Texts in Computational Science and Engineering)" by Michael Griebel and Stephan Knapek
“Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications (Texts in Computational Science and Engineering)” Book Review: This book comprehensively covers the numerical methods, theoretical foundations, and techniques required for creating computer models for molecular dynamics simulations. It includes topics such as the linked-cell method, SPME method, tree codes, and multiple techniques. The book illustrates the modeling, discretization, and algorithms involved, with their parallel implementation using MPI on computer systems with distributed memory. Step-by-step explanations of numerical simulation are provided, along with illustrative code examples. The book also discusses algorithmic considerations and presents results from simulations in diverse fields such as material science, nanotechnology, biochemistry, and astrophysics.

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6."Computational Chemistry: Theories, Methods and Applications (Chemistry Research and Applications)" by Daria Bove
“Computational Chemistry: Theories, Methods and Applications (Chemistry Research and Applications)” Book Review: The book provides a comprehensive coverage of various topics, starting with protein kinase targeting drug discovery and design. It also includes computational chemistry investigation of UV filters, using network simulation methods for studying ionic transport in electrochemical cells, molecular simulation of electron beam nanofabrication, interpretation of chiral ordering in hybrid systems of AZO dyes, and a general procedure for a priori calculation of thermochemical properties of organic molecules and free radicals. Additionally, the book covers different strategies for designing new organic molecular rectifiers and includes DFT studies.

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7."Computational Molecular Dynamics: Challenges, Methods, Ideas" by Peter Deuflhard and Jan Hermans
“Computational Molecular Dynamics: Challenges, Methods, Ideas” Book Review: This book contains articles from the second International Symposium on Algorithms for Macromolecular Modelling, held in Berlin in 1997. It has 29 papers, including original and survey papers, providing an overview of the latest advancements in Molecular Dynamics. The book covers topics such as Conformational Dynamics, thermodynamics modelling, advanced Time-stepping algorithms, quantum-classical simulations, and fast force field evaluation. It offers a comprehensive overview of the latest advancements in Molecular Dynamics.

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8."Practical Aspects of Computational Chemistry: Methods, Concepts and Applications" by Jerzy Leszczynski and Manoj K Shukla
“Practical Aspects of Computational Chemistry: Methods, Concepts and Applications” Book Review: The focus of this book is on the application of Computational Chemistry in various research fields, covering a range of concepts and theoretical developments used to investigate the properties and structures of large systems with minimal computational resources. It includes topics such as gas phase, various solvents, computational multiscale modeling, Monte Carlo simulations, chirality, and more. The book also covers various research areas such as protein folding, hydrogen storage, carbon nanotubes, organophosphorus compounds, X-ray crystallography, proton transfer, REACH programs of the European Union, and reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species, as well as different concepts of nucleic acid bases, base pairs, and base tetrads.

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9."Modern Techniques in Computational Chemistry: MOTECC™ -89" by E Clementi
“Modern Techniques in Computational Chemistry: MOTECC™ -89” Book Review: This is a book that covers the theoretical and practical aspects of computational chemistry. It is a collection of papers presented at the 1989 MOTECC conference and includes contributions from leading experts in the field. The book covers a wide range of topics, including quantum mechanics, molecular dynamics, and statistical mechanics. It is a valuable resource for researchers and students in the field of computational chemistry, providing insights into the latest techniques and developments in the field. Overall, “MOTECC™ -89” is a well-written and informative book that is highly recommended.

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10."Modern Techniques in Computational Chemistry: : MOTECC-91" by E Clementi
“Modern Techniques in Computational Chemistry :: MOTECC-91” Book Review: The book maintains MOTECC’s computational chemistry methods’ core principles and approach while extending beyond MOTECC-90. It includes new chapters on life science applications, distribution techniques, neural networks, flame chemistry, and prioritizes practicality.

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We have put a lot of effort into researching the best books on Computational Chemistry and came out with a recommended list and their reviews. If any more book needs to be added to this list, please email us. We are working on free pdf downloads for books on Computational Chemistry and will publish the download link here. Fill out this Computational Chemistry books pdf download" request form for download notification.

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