A First Look at Coding in Chemistry

Solving Problems Using MATLAB
Erscheinungsjahr 2025
ISBN: 978-1-83767-733-7
Verlag: RSC Publishing

Buch, Englisch, 262 Seiten, Format (B × H): 189 mm x 246 mm

Do you have a project that requires some coding skills and don’t know where to start? Are you fitting a curve to your experimental data and need tools to help? Trying coding to solve maths problems in chemistry for the first time? This book will uncover all the help you need to apply these skills.

Focusing on developing basic coding skills in chemistry, this concise introductory text takes a problem-based approach and is organized in a workbook style for helping those new to programming. Discussions on coding are viewed from a chemistry perspective and embedded in solving problems familiar to most first-year undergraduate chemistry students. While primarily building programming and broadly-applicable related skills, some topics in data analysis and presentation, uncertainties in measurements, and areas of mathematics relevant to these and chemistry are also briefly surveyed.

After quick overviews of coding in chemistry and the MATLAB language and programming environment, the basics of assigning variables and arrays are introduced. Writing simple scripts and functions, step-by-step through chemistry and environmental chemistry examples, is then employed to present scientific data. Coding skills are further developed in the next set of chapters while fitting curves to experimental data and handling measurement uncertainties. Using coding to organise information in chemistry representing various types of transformations, spatial effects and interactions is covered in the chapters on vectors and matrices. Next, user-defined functions are utilized to predict the concentrations of chemicals during reactions, before looking into developing code for enhanced workflows that allow computers to make decisions while executing programs. In the final two chapters, coding is extended to tackling common maths problems in chemistry including unit algebra, rearranging expressions, solving equations, differentiation and integration.

Autoren/Hrsg.

Bansagi, Tamas

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein
• Mathematik | Informatik EDV | Informatik Programmierung | Softwareentwicklung Programmier- und Skriptsprachen
• Interdisziplinäres Wissenschaften Wissenschaften Interdisziplinär Mathematik für Naturwissenschaftler

Inhaltsverzeichnis

- MATLAB Basics

- Scripts and Their Applications to Chemistry

- Presenting Data in Chemistry: Plots and Charts

- Curve Fitting in Chemistry

- Measurements and Their Uncertainties

- Propagation of Uncertainties (Errors)

- Vectors and Their Uses in Chemistry

- Matrices in Chemistry

- One-line Functions and Kinetic Modelling

- Self-controlling Code

- Maths for Chemistry with MATLAB I

- Maths for Chemistry with MATLAB II

Über Autor(innen)

Following his undergraduate studies in chemistry and obtaining his PhD in Physical Chemistry, Tamas Bansagi moved from Hungary to the US to undertake research at Florida State and Brandeis Universities before moving to the UK on a Marie Curie Individual Fellowship. After his research-focused roles in the School of Chemistry at Leeds and in the Department of Chemical and Biological Engineering at Sheffield, he became a teaching fellow in physical chemistry in the School of Chemistry at Birmingham, followed by a temporary lectureship in physical chemistry in the Department of Chemistry at Bath. Tamas' research involved the understanding and design of complex chemical systems capable of self-organisation seen in biology. He taught physical chemistry to students studying chemistry, chemical engineering and biochemistry, maths for chemistry and chemical engineering computing; and has been developing interactive web-apps for teaching and learning science and engineering. Tamas joined the School of Chemistry, Southampton as teaching fellow in chemical engineering in October 2023.