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Theoretical Organic Chemistry
This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experimental, empirical science. …
Valence Bond Theory
Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical …
Computational Molecular Biology
This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific …
Quantitative Treatments of Solute/Solvent Interactions
The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approaches to understanding, …
Relativistic Electronic Structure Theory
The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. …
Molecular Electrostatic Potentials
Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in …
Recent Developments and Applications of Modern Density Functional Theory
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 described in this volume. Knowing …
Computational Materials Science
Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence …
Energetic Materials
This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on explosives and propellants. The contents and format …
Nanomaterials: Design and Simulation
Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically …
Molecular Dynamics
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations …
Computational Photochemistry
Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a …