理论化学

Hydrogen has a lot of promise as an alternative to various carbon containing fuels as burning it releases only water which does not contribute to climate change. However, the standard method of produ …

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 mo …

Understanding the composition and chemistry of the Earth’s atmosphere is essential to global ecological and environmental policy making and research. Atmospheric changes as a result of both natural a …

Processes involving randomly moving particles, which react either upon encounter or via distance-dependent reaction rates, are ubiquitous in nature. A few stray examples are recombination of ions or …

Two-dimensional (2D) materials for photocatalytic applications have attracted attention in recent years due to their unique thickness-dependent physiochemical properties. 2D materials offer enhanced …

Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes or …

Historically the field of heterogeneous catalysis has focused on the design and optimisation of the catalytic materials. However, as these optimisations start to reach diminishing returns, attention …

This title is a supplement to lectures and tutorials in a Thermodynamics course and also serves as a guide to more comprehensive texts. Rather than merely hurrying through the principles and then dea …

This book describes atomic orbitals at a level suitable for undergraduates in chemistry. The mathematical treatment is brought to life by many illustrations rendered from mathematical functions (no a …

This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a sim …