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The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is desc...Savoir plus
Addressing the fundamental aspects of the various computational tools for drug discovery, this book compiles recent bioinformatics and chemoinformatic...Savoir plus
The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, st...Savoir plus
Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and co...Savoir plus
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be over...Savoir plus
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engin...Savoir plus
Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contr...Savoir plus
Since the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phas...Savoir plus
Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface ...Savoir plus
This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experime...Savoir plus
This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers ...Savoir plus
There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published ...Savoir plus
This book provides practical examples of machine learning applied to science to help researchers make an informed choice about using the method in che...Savoir plus
The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approach...Savoir plus
This comprehensive and up-to-date survey of new developments and applications in computational nanoscience is suitable for theoreticians, researchers ...Savoir plus
Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical rea...Savoir plus
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the ...Savoir plus
Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechan...Savoir plus
Properties and Functionalization of Graphene: Computational Chemistry Approaches, Volume 21 shows how computational chemistry can be used to explore m...Savoir plus
Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of te...Savoir plus
Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitiv...Savoir plus
Presenting an overview of theory behind attosecond science, this book explains and predicts manifestations of attosecond timescale dynamics in molecul...Savoir plus
A clear understanding of the concepts, definitions and difficulties underlying the problem of determining single-ion solvation free energies via exper...Savoir plus