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Methods in Molecular and Materials Modelling

Aim & scope

Molecular modelling methods are now indispensable tools in chemical, materials, and biomolecular sciences. They provide insight into structures and interactions at the molecular level, allowing researchers to understand, predict and manipulate characteristics and properties with greater clarity. 

They are used increasingly together with experiment and a large and growing proportion of experimentally based studies make use of modelling techniques to help analyze and interpret data. However, understanding possible approaches, selecting the most appropriate modelling technique for a given application, and accurately interpreting the results can be difficult without understanding the basic principles, benefits and challenges associated with each of the many available methods. 

Sample cover of Methods in Molecular and Materials Modelling

The Methods in Molecular and Materials Modelling series seeks to address this issue, providing detailed guidance on available methods and highlighting the pros and cons of different techniques within the context of specific research fields and application areas.

This series:

  • Helps bridge the gap between theory and practice

  • Provides step-by-step guidance making it ideal for those new to the field (be they students or researchers in overlapping areas)

  • Features templated content so volumes can be written and produced with greater ease and speed, and produce a more consistent result making them more user-friendly

  • Includes a range of elements to help with decision making, from step-by-step methods to problem/solution tables.

The Methods in Molecular and Materials Modelling series is a direct response to researcher feedback and seeks to combine foundational background information with practical, step-by-step guidance on the design, development, applications, and interpretation of molecular modelling methods in specific fields of interest.

Series goals: Support and encourage understanding and application of both established and novel molecular modelling approaches, via a collection of books that:

  1. Are authored or edited by researchers with both theoretical knowledge and practical experience

  2. Place methods in the context of specific research areas through use of recognizable examples from within these fields

  3. Follow a structure designed for consistency and ease, supporting learning via a templated contents list and templated ‘methods’ chapters with lots of quality visuals and multimedia content where appropriate


The series is designed first for graduate students and researchers predominantly in computational and theoretical chemistry as well as materials science and biomolecular science, who are seeking to use and understand molecular modelling methods and approaches for the first time. It also aims to provide a resource for experimental scientists who are seeking to use computational techniques to complement experimental studies.

Series Editor


Richard Catlow

Professor of Computational Chemistry

Department of Chemistry, Faculty of Maths & Physical Sciences, University College London and School of Chemistry, Cardiff University, UK

Read more about Richard Catlow