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This accessible and self-contained guide provides a comprehensive introduction to the popular programming language Python, with a focus on applications in chemistry and chemical physics. Ideally suited to students and researchers of chemistry learning to employ Python for problem-solving in their research, this fast-paced primer first builds a solid foundation in the programming language before progressing to advanced concepts and applications in chemistry. The required syntax and data structures are established, and then applied to solve problems computationally. Popular numerical packages are described in detail, including NumPy, SciPy, Matplotlib, SymPy, and pandas. End of chapter problems are included throughout, with worked solutions available within the book. Additional resources, datasets, and Jupyter Notebooks are provided on a companion website, allowing readers to reinforce their understanding and gain confidence applying their knowledge through a hands-on approach.
This book provides a detailed description of the modern variational methods available for solving the nuclear motion Schrödinger equation to enable accurate theoretical spectroscopy of polyatomic molecules.
This book focuses on equivalent circuit modeling, parameter identification, and state estimation in Li-ion battery power applications.
This book examines foundational theories in chemical kinetics, taking a hands-on approach that bridges from theory to application. Aimed at senior undergraduate and graduate students, this book focuses on theories that provide insights into basic physical principles that govern the rates of chemical reactions both in the gas phase and in solution.
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