It is an indisputable fact that computational physics form part of the essential landscape of physical science and physical education. When writing such a book, one is faced with numerous decisions, e. g.: Which topics should be included? What should be assumed about the readers' prior knowledge? How should balance be achieved between numerical theory and physical application? This book is not elementary. The reader should have a background in qu- tum physics and computing. On the other way the topics discussed are not addressed to the specialist. This work bridges hopefully the gap between -...
It is an indisputable fact that computational physics form part of the essential landscape of physical science and physical education. When writing su...
Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the...
Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the be...
Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day. Its immense technological and economical importance and the inherent complexity of the catalytic phenomena have stimulated theoretical and experimental studies by a broad spectrum of scientists, including chemists, physicists, chemical engineers, and material scientists. Computational and theoretical techniques are now having a major impact in this field. This book aims to illustrate and discuss the subject of heterogeneous catalysis and to show the current capabilities of the theoretical and...
Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day. Its immense technological and economical importa...
It is an indisputable fact that computational physics form part of the essential landscape of physical science and physical education. When writing such a book, one is faced with numerous decisions, e. g.: Which topics should be included? What should be assumed about the readers prior knowledge? How should balance be achieved between numerical theory and physical application? This book is not elementary. The reader should have a background in qu- tum physics and computing. On the other way the topics discussed are not addressed to the specialist. This work bridges hopefully the gap between -...
It is an indisputable fact that computational physics form part of the essential landscape of physical science and physical education. When writing su...
Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the...
Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the be...
This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980's will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro's number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics,...
This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical ch...
These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye...
These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems ...
The aim of this book is to provide the reader with a modern presentation of ionic solutions at interfaces, for physical chemists, chemists and theoretically oriented experimentalists in this field. The discussion is mainly on the structural and thermodynamic properties, in relation to presently available statistical mechanical models. Some dynamic properties are also presented, at a more phenomenological level. The initial chapters are devoted to the presentation of some basic concepts for bulk properties: hydrodynamic interactions, electrostatics, van der Waals forces and...
The aim of this book is to provide the reader with a modern presentation of ionic solutions at interfaces, for physical chemists, chemists and theoret...
Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during...
Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions pres...
The concepts of the Jahn-Teller effect and vibronic coupling are being applied to more and more systems in both chemistry and physics. Aspects of structural chemistry such as the distortion of the nuclear framework to a lower-symmetry conformation have received an increasing attention, as well as the dynamics on the coupled potential energy surfaces. The Jahn-Teller intersections are now recognized as prototype cases of conical intersections where the nuclear motion is known to be inherently nonadiabatic in nature and interchanges freely between the different potential energy surfaces....
The concepts of the Jahn-Teller effect and vibronic coupling are being applied to more and more systems in both chemistry and physics. Aspects of s...
