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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.
Advances in Protein Molecular and Structural Biology Methods
Advances in Protein Molecular and Structural Biology Methods offers a complete overview of the latest tools and methods applicable to the study of proteins at the molecular and structural level. The book begins with sections exploring tools to optimize recombinant protein expression and biophysical techniques such as fluorescence spectroscopy, NMR, mass spectrometry, cryo-electron microscopy, and X-ray crystallography. It then moves towards computational approaches, considering structural bioinformatics, molecular dynamics simulations, and deep machine learning technologies. The book also covers methods applied to intrinsically disordered proteins (IDPs)followed by chapters on protein intera...
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.
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.
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.
Machine Learning in Chemistry
Progress in the application of machine learning (ML) to the physical and life sciences has been rapid. A decade ago, the method was mainly of interest to those in computer science departments, but more recently ML tools have been developed that show significant potential across wide areas of science. There is a growing consensus that ML software, and related areas of artificial intelligence, may, in due course, become as fundamental to scientific research as computers themselves. Yet a perception remains that ML is obscure or esoteric, that only computer scientists can really understand it, and that few meaningful applications in scientific research exist. This book challenges that view. Wit...
