Author: Samantha Jenkins Publisher: Springer Nature ISBN: 9819903297 Category : Science Languages : en Pages : 237
Book Description
This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure to assess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org.
Author: Chérif F. Matta Publisher: John Wiley & Sons ISBN: 3527307486 Category : Science Languages : en Pages : 567
Book Description
This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Author: Ian P Grant Publisher: Springer ISBN: 9781441922403 Category : Science Languages : en Pages : 0
Book Description
This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.
Author: Juan I. Rodriguez Publisher: Elsevier ISBN: 0323908926 Category : Science Languages : en Pages : 570
Book Description
Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. Provides a contemporary review of the extensions and application of QTAIM methods Compiles all extensions of QTAIM in one place for easy reference Includes a chapter with an Introduction to Quantum Chemistry Presents complex information at a level accessible to those engaged in theoretical/computational chemistry
Author: Richard F. W. Bader Publisher: Oxford University Press ISBN: 9780198551683 Category : Science Languages : en Pages : 438
Book Description
The molecular structure hypothesis--the proposition that a molecule is a collection of atoms linked by a network of bonds--provides the principal means of ordering and classifying observations in chemistry. It is not, however, directly related to the physics which govern the motions of atomic nuclei and electrons. This important book develops a theory establishing that molecular structure--with properties predicted and defined by the laws of quantum mechanics--can be explained in terms of underlying physics. As a result, the classification based upon the concept of atoms in molecules is freed from its empirical constraints and the full predictive power of quantum mechanics can be incorporated into the resulting theory--a theory of atoms in molecules. Eminently accessible and readable, this unique book will interest all physical scientists who use the concepts of atoms, bonds, and structure in the interpretation of their work.
Author: Piotr Piecuch Publisher: Springer Science & Business Media ISBN: 9048125960 Category : Science Languages : en Pages : 447
Book Description
Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled: Conceptual and Computational Advances in Quantum Chemistry) focuses on electronic structure theory and its foundations. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
Author: Jens Peder Dahl Publisher: World Scientific ISBN: 9789810245658 Category : Science Languages : en Pages : 480
Book Description
This invaluable book provides a balanced and integrated introduction to the quantum world of atoms and molecules. The underlying basis of quantum mechanics is carefully developed, with respect for the historical tradition and from a molecular angle. The fundamental concepts in the theory of atomic and molecular structure are thoroughly discussed, as are the central techniques needed in quantum-chemical applications. Special attention is paid to exposing and clarifying the common ground of Hartree?Fock theory and density-functional theory. Throughout the text, the discussion is pedagogically obliging and aims at simplicity and mathematical clarity, while avoiding the use of advanced mathematics. End-of-chapter problems supplement the main text.
Author: Piotr Piecuch Publisher: Springer Science & Business Media ISBN: 9048129850 Category : Science Languages : en Pages : 288
Book Description
Advances in the Theory of Atomic and Molecular Systems, is a collection of contributions presenting recent theoretical and computational developments that provide new insights into the structure, properties, and behavior of a variety of atomic and molecular systems. This volume (subtitled “Dynamics, Spectroscopy, Clusters, and Nanostructures”) deals with the topics of “Quantum Dynamics and Spectroscopy”, “Complexes and Clusters”, and “Nanostructures and Complex Systems”. This volume is an invaluable resource for faculty, graduate students, and researchers interested in theoretical and computational chemistry and physics, physical chemistry and chemical physics, molecular spectroscopy, and related areas of science and engineering.
Author: Samantha Jenkins
Author: Chérif F. Matta
Author: Ian P Grant
Author: Juan I. Rodriguez
Author: Richard F. W. Bader
Author: John Clarke Slater
Author: Piotr Piecuch
Author: Russell J. Boyd
Author: Jens Peder Dahl
Author: Piotr Piecuch