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Addressing the fundamental aspects of the various computational tools for drug discovery, this book compiles recent bioinformatics and chemoinformatic...Lees meer
The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, st...Lees meer
Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and co...Lees meer
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be over...Lees meer
Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contr...Lees meer
This book introduces the background of scattering theory and discusses its latest applications to imaging ultrafast structural dynamics in gas-phase m...Lees meer
Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface ...Lees meer
There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published ...Lees meer
This book provides practical examples of machine learning applied to science to help researchers make an informed choice about using the method in che...Lees meer
This comprehensive and up-to-date survey of new developments and applications in computational nanoscience is suitable for theoreticians, researchers ...Lees meer
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the ...Lees meer
Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore m...Lees meer
Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of te...Lees meer
Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitiv...Lees meer
Presenting an overview of theory behind attosecond science, this book explains and predicts manifestations of attosecond timescale dynamics in molecul...Lees meer
A clear understanding of the concepts, definitions and difficulties underlying the problem of determining single-ion solvation free energies via exper...Lees meer
Density Functional Theory: Current Trends and Applications first examines the foundational knowledge surrounding DFT, examining some of its key concep...Lees meer
As analysis in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data. This...Lees meer
The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most q...Lees meer
Reaction rate constant plays an essential role in understanding a wide range of processes in chemistry, biochemistry and physics, and thus it is very ...Lees meer