Best Reference Books – Computational Chemistry

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We have compiled the list of Top 10 Best Reference Books on Computational Chemistry subject. These books are used by students of top universities, institutes and colleges. Here is the full list of top 10 best books on Computational Chemistry along with reviews.

Kindly note that we have put a lot of effort into researching the best books on Computational Chemistry subject and came out with a recommended list of top 10 best books. The table below contains the Name of these best books, their authors, publishers and an unbiased review of books on "Computational Chemistry" as well as links to the Amazon website to directly purchase these books. As an Amazon Associate, we earn from qualifying purchases, but this does not impact our reviews, comparisons, and listing of these top books; the table serves as a ready reckoner list of these best books.

1. “Computer Simulation of Liquids” by M P Allen and D J Tildesley

“Computer Simulation of Liquids” Book Review: This book is useful in understanding the concepts of computer simulation. It is helpful to understand the chemistry and physics of liquids. This describes the methods to develop models and test them with experimental data. The book contains theories of liquids and information on the structure. It also provides the dynamics of model liquids. It acts as a practical guide to molecular dynamics.

2. “Understanding Molecular Simulations: From Algorithms to Applications” by D Frenkel and B Smit

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“Understanding Molecular Simulations: From Algorithms to Applications” Book Review: This book explains the molecular simulation for materials science. It gives insight into the basic principles. The book provides an understanding that improves the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes. The book also includes the applications in the case studies used in the text.

3. “Quantum Chemistry” by Donald A McQuarrie

“Quantum Chemistry” Book Review: This book covers the basics of Quantum Chemistry. It covers computational chemistry programs that calculate molecular properties. The book has illustrated step-by-step SCF calculations of a helium atom. The book also includes the Hartree-Fock method and post-Hartree-Fock methods. It includes the methods for the calculation of molecular properties. The book has been updated and revised.

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4. “Computational Chemistry” by Jolly
5. “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 book covers the concepts of computational chemistry. The book has been updated and revised. It acts as an essential guide for researchers. The topics have been illustrated with flow diagrams. It contains topics related to the basic principles of computational chemistry. It also includes applications related to the field.

6. “Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems” by David Young

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“Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems” Book Review: This book acts as a guide for professional chemists. This book focuses on applications of computational chemistry techniques to everyday chemistry problems. It provides simple and easy explanations in computational chemistry. It describes computational chemistry to biochemical systems and polymers. The book summarizes the advantages and disadvantages of various approximation techniques.

7. “Computational Chemistry” by Errol Lewars

“Computational Chemistry” Book Review: This book is extensively used in academic and industrial research in the field of chemistry. The book provides an overview of the field. It explains the basic underlying theory at a meaningful level. It covers potential energy surfaces and density functional theory (DFT). It also includes an outline of what computational chemistry is all about. It contains topics related to molecular mechanics and quantum mechanics in computational chemistry.

8. “A Textbook of Physical Chemistry, Computational Aspects in Physical Chemistry” by Kapoor

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“A Textbook of Physical Chemistry, Computational Aspects in Physical Chemistry” Book Review: This book gives extensive coverage of Physical Chemistry. It contains a large number of illustrative numerical. The book follows IUPAC recommendations. It uses SI units. This book describes Computational Aspects in Physical Chemistry. The book includes a synopsis of commonly used statements in BASIC Language. The book discusses a few preliminary illustrations using BASIC statements. The book also includes illustrative programs based on the principles and basic concepts of physical chemistry.

9. “Introduction to Computational Chemistry” by Frank Jensen

“Introduction to Computational Chemistry” Book Review: This book gives an overview of the fundamental principles underlying different computational methods. The book includes important method developments and improvements. It covers polarizable force fields and tight binding DFT. It also covers more extensive DFT. Accelerated Molecular Dynamics methods are also illustrated. In addition, tensor decomposition methods and cluster analysis are also covered.

10. “Computational Chemistry” by Guy H Grant and W Graham Richards

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“Computational Chemistry” Book Review: The book describes the uses of computers in chemistry. It describes the modeling of solid-state systems and the design of complex molecules. It contains an introduction to the methods currently used by computational chemists. It illustrates the value of computers in modern chemical research. The book contains various computational techniques. It also explains how they can be applied to a single molecule. The book also covers quantum mechanics, molecular mechanics and statistical mechanics. The book contains the modeling of biomolecules and drug design.
People who are searching for Free downloads of books and free pdf copies of these top 10 books on Computational Chemistry – we would like to mention that we don’t have free downloadable pdf copies of these good books and one should look for free pdf copies from these Authors only if they have explicitly made it free to download and read them.

We have created a collection of best reference books on "Computational Chemistry" so that one can readily see the list of top books on "Computational Chemistry" and buy the books either online or offline.

If any more book needs to be added to the list of best books on Computational Chemistry subject, please let us know.

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Manish Bhojasia, a technology veteran with 20+ years @ Cisco & Wipro, is Founder and CTO at Sanfoundry. He is Linux Kernel Developer & SAN Architect and is passionate about competency developments in these areas. He lives in Bangalore and delivers focused training sessions to IT professionals in Linux Kernel, Linux Debugging, Linux Device Drivers, Linux Networking, Linux Storage, Advanced C Programming, SAN Storage Technologies, SCSI Internals & Storage Protocols such as iSCSI & Fiber Channel. Stay connected with him @ LinkedIn | Youtube | Instagram | Facebook | Twitter