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Machine Learning for Quantum Chemistry
การเรียนรู้ของเครื่องสำหรับเคมีควอนตัม - Machine Learning for Quantum Chemistry ไฟล์ PDF ของหนังสือ: https://rangsimanketkaew.github.io/ml-qm-book.pdf ซอร์สโค้ด LaTeX หนังสือ: https://github.com/rangsimanketkaew/ml-qm-book โค้ดของโปรแกรมที่ใช้ในหนังสือ: https://github.com/rangsimanketkaew/ml-qm-book-code
An Introduction to Statistical Thermodynamics
Four-part treatment covers principles of quantum statistical mechanics, systems composed of independent molecules or other independent subsystems, and systems of interacting molecules, concluding with a consideration of quantum statistics.
Modern Quantum Chemistry
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Essentials of Computational Chemistry
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Computational Chemistry
A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Principles of Analytical Chemistry
Principles of Analytical Chemistry gives readers a taste of what the field is all about. Using keywords of modern analytical chemistry, it constructs an overview of the discipline, accessible to readers pursuing different scientific and technical studies. In addition to the extremely easy-to-understand presentation, practical exercises, questions, and lessons expound a large number of examples.
Ab Initio Molecular Dynamics
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Electronic Structure
An important graduate textbook in condensed matter physics by highly regarded physicist.
Quantum Chemistry in the Age of Machine Learning
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides ...
