A first look at coding in chemistry: solving problems using MATLAB
A first look at coding in chemistry: solving problems using MATLAB
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.
Royal Society of Chemistry
Bansagi, Tamas
3984187d-60fd-47f2-b6cb-f312dcedadae
25 July 2025
Bansagi, Tamas
3984187d-60fd-47f2-b6cb-f312dcedadae
Bansagi, Tamas
(2025)
A first look at coding in chemistry: solving problems using MATLAB
,
Royal Society of Chemistry, 299pp.
Abstract
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.
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Published date: 25 July 2025
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© Tamas Bansagi 2025. All rights reserved.
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Local EPrints ID: 505720
URI: http://eprints.soton.ac.uk/id/eprint/505720
PURE UUID: 64f148a2-ccfc-4bc1-9b37-fc797f59b0b3
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Date deposited: 16 Oct 2025 17:26
Last modified: 17 Oct 2025 02:17
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Tamas Bansagi
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