Comprising the contributions of sixty-five eminent scientists from thirteen different countries, this book introduces various aspects of density functional theory (DFT) and their connections to chemical reactivity theory. The text examines bonding, interactions, reactivity, dynamics, toxicity, and aromaticity as well as fundamental aspects of DFT. Several chapters provide a review of the key global and local reactivity descriptors and their variations under different perturbations. While this volume is designed for readers with little or no prior knowledge of the subject, the breadth of the...
Comprising the contributions of sixty-five eminent scientists from thirteen different countries, this book introduces various aspects of density funct...
Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict chemical dynamics.
This book covers a wide range of subjects, including discussions on the following topics:...
Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics, the second book in a two-volume set, focuses on the d...
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the...
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the struc...
Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functional theory (DFT), and molecular simulation can be used to describe, understand, and predict electronic structure, chemical reactivity, and dynamics. The first book focuses on the electronic structure and...
Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomen...
