Progress in Theoretical Chemistry and Physics – serie
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59 produkter
59 produkter
Inbunden, Engelska, 2000
1 619 kr
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This is one of two volumes which together comprise 40 papers coming from the most outstanding contributions to the third European Quantum Systems in Chemistry and Physics Workshop held in Granada, Spain (1997). These books cover a spectrum of scientific research from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled "Basic Problems and Model Systems", and includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations, valence theory, and nuclear motions. The second volume is subtitled "Advanced Problems and Complex Systems" and covers the following topics: response theory, condensed matter, reactive collisions and chemical reactions and computational chemistry and physics.
Inbunden, Engelska, 2000
1 619 kr
Skickas inom 10-15 vardagar
This is one of two volumes which together comprise 40 papers coming from contributions to the third European Quantum Systems in Chemistry and Physics Workshop held in Granada, Spain (1997). These books cover a spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled "Basic Problems and Model Systems", and includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations, valence theory, and nuclear motions. The second volume is subtitled "Advanced Problems and Complex Systems" and covers the following topics: response theory, condensed matter, reactive collisions and chemical reactions, and computational chemistry and physics.
Del 4 - Progress in Theoretical Chemistry and Physics
Hyperspherical Harmonics and Generalized Sturmians
Inbunden, Engelska, 1999
544 kr
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n Angular Momentum Theory for Diatomic Molecules, R R method of trees, 3 construct the wave functions of more complicated systems for ex- ple many electron atoms or molecules. However, it was soon realized that unless the continuum is included, a set of hydrogenlike orbitals is not complete. To remedy this defect, Shull and Lowdin [273] - troduced sets of radial functions which could be expressed in terms of Laguerre polynomials multiplied by exponential factors. The sets were constructed in such a way as to be complete, i. e. any radial fu- tion obeying the appropriate boundary conditions could be expanded in terms of the Shull-Lowdin basis sets. Later Rotenberg [256, 257] gave the name "Sturmian" to basis sets of this type in order to emp- size their connection with Sturm-Liouville theory. There is a large and rapidly-growing literature on Sturmian basis functions; and selections from this literature are cited in the bibliography. In 1968, Goscinski [138] completed a study ofthe properties ofSt- rnian basis sets, formulating the problem in such a way as to make generalization of the concept very easy.In the present text, we shall follow Goscinski's easily generalizable definition of Sturmians.
Inbunden, Engelska, 2001
1 619 kr
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This is one of two volumes which together comprise about 40 papers coming from the most outstanding contributions to the fourth European Quantum Systems in Chemistry and Physics workshop held in Marly, France, in 1999. These books cover a broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled "Basic Problems and Model Systems", which includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations and effects, valence theory and nuclear motion. The second volume is subtitled "Advanced Problems and Complex Systems" and covers the following topics: response theory, reactive collisions and chemical reactions and condensed matter.
Inbunden, Engelska, 2001
1 082 kr
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Heterogeneous catalysis is a complex subject - 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 computational methods for studying the various steps (diffusion, adsorption, chemical reaction) of heterogeneous catalytic process involving zeolites, metal oxides, and transition metal surfaces.The book covers: the use of techniques of computational chemistry to simulate zeolites, metallic and bimetallic surfaces, and oxide-supported metals; the impact of simulation methods on the understanding of the diffusion and adsorption of molecules and cations within the pores of zeolites, and also on the adsorption of molecules on metal and metal-oxide surfaces; and the applications of quantum-mechanical methods to the study of the reaction mechanism and pathways of the adsorbed molecules.
Del 9 - Progress in Theoretical Chemistry and Physics
Numerical Quantum Dynamics
Inbunden, Engelska, 2001
1 082 kr
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This text describes computational methods used in quantum dynamics with emphasis on small quantum systems. Computational physics is a fundamental physical discipline at the forefront of physical research. Thus it is an indisputable fact that computational physics form part of the essential landscape of physical science and education. Computational quantum dynamics involves the use of computer calculations and simulations to solve quantum physical problems. Following a brief introduction to quantum dynamics the books revisits approximation techniques based on perturbational theory and variational methods. This discussion includes Hartree-Fock and density functional theory and quantum Monte Carlo methods. The next chapter presents the concepts of finite differences. Central in this chapter is the discretization in time and space. Later chapters concentrate on discrete variable techniques based on orthogonal polynomials, finite element and B-splinemethods for both time-independent and time-dependent problems and the combination of different computational techniques. The final chapter contains a list of useful sources for computational software and program codes.This book is primarily aimed at advanced students and graduates and researchers in theoretical and computational physics or chemistry and aims to bridges gap between quantum textbooks and computational research. Although not essential, the reader should have a basic background in quantum physics and some knowledge of numerical analysis would be helpful in reading this book.
Del 1 - Progress in Theoretical Chemistry and Physics
Electrolytes at Interfaces
Häftad, Engelska, 2001
544 kr
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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 thermodynamics of ionic solutions in the framework of a particular model: the mean spherical approximation (MSA). Specific features of interfaces are then discussed: experimental techniques such as in-situ X-ray diffraction, STM and AFM microscopy are described. Ions at liquid/air, liquid/metal and liquid/liquid interfaces are considered from the experimental and theoretical viewpoint. Lastly some dynamic (transport) properties are included, namely the self-diffusion and conductance of small colloids (polyelectrolytes and micelles) and the kinetics of solute transfer at free liquid/liquid interfaces.
Del 4 - Progress in Theoretical Chemistry and Physics
Hyperspherical Harmonics and Generalized Sturmians
Häftad, Engelska, 2002
544 kr
Skickas inom 10-15 vardagar
n Angular Momentum Theory for Diatomic Molecules, R R method of trees, 3 construct the wave functions of more complicated systems for ex- ple many electron atoms or molecules. However, it was soon realized that unless the continuum is included, a set of hydrogenlike orbitals is not complete. To remedy this defect, Shull and Lowdin [273] - troduced sets of radial functions which could be expressed in terms of Laguerre polynomials multiplied by exponential factors. The sets were constructed in such a way as to be complete, i. e. any radial fu- tion obeying the appropriate boundary conditions could be expanded in terms of the Shull-Lowdin basis sets. Later Rotenberg [256, 257] gave the name "Sturmian" to basis sets of this type in order to emp- size their connection with Sturm-Liouville theory. There is a large and rapidly-growing literature on Sturmian basis functions; and selections from this literature are cited in the bibliography. In 1968, Goscinski [138] completed a study ofthe properties ofSt- rnian basis sets, formulating the problem in such a way as to make generalization of the concept very easy.In the present text, we shall follow Goscinski's easily generalizable definition of Sturmians.
Del 5 - Progress in Theoretical Chemistry and Physics
Theoretical Methods in Condensed Phase Chemistry
Häftad, Engelska, 2002
544 kr
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This title presents advances in the theory of chemical processes in the condensed phase. The approaches and applications studied in the book vary widely, from classical mechanics to quantum mechanics, encompassing a range of systems from atom transfer reactions in simple fluids to charge transfer in water to biological systems. Each chapter presents an overview of a state-of-the-art technique by investigators who have been at the forefront of developing the approaches. The theoretical study of condensed phase chemistry is one of the most rapidly expanding fields of chemical physics, and this volume provides a snapshot of the forefront of research in this area.
Häftad, Engelska, 2003
1 619 kr
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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 and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members ofthe scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable - and notjust for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musée des Antiquités Nationales': created by Napoleon III at the birthplace ofLouis XIV, this museum boasts one ofthe world finest collections ofarcheological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.
Häftad, Engelska, 2002
1 619 kr
Skickas inom 10-15 vardagar
This is one of two volumes which together comprise about 40 papers from contributions to the fourth European Quantum Systems in Chemistry and Physics workshop. These books cover a broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. This second volume covers the following topics: response theory; reactive collisions; and chemical reactions and condensed matter.
Inbunden, Engelska, 2003
2 156 kr
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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 nuclei. 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. This book provides a detailed description of the application of relativistic quantum mechanics to the many-body problem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computational algorithms which facilitate their application. This interest is fuelled by the need to develop robust yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms.Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of heavy atoms in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.
Inbunden, Engelska, 2003
2 156 kr
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A collection of 20 selected papers from the scientific presentations of a congress held at Marly-le-Roi, France in July 2002. Theoretical Chemical Physics encompasses a broad spectrum in which scientists place special emphasis on theoretical methods in chemistry and physics. The chapters in the book are divided into five sections: i. Advanced Chemical Thermodynamics, i. Electronic Structure of Molecular Systems, i. Molecular Interactions and Dynamics, i. Condensed Matter, i. Playing with Numbers. This book is an invaluable resource for researchers interested in theoretical chemical physics.
Inbunden, Engelska, 2003
2 156 kr
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A text devoted entirely to explicitly correlated wave functions and their theory and applications in chemistry and molecular and atomic physics. Explicitly correlated wave functions are functions that depend explicitly on interelectronic distance. The book covers a wide range of methods based on explicitly correlated functions written by leaders in the field, including Kutzelnigg, Jeziorski, Szalewicz, Klopper and Noga. It begins with a chapter on the theory of electron correlation and then the following three chapters describe different types of functions that can be used to solve the electronic Schrodinger equation for atoms and molecules. The book goes on to discuss the effects that go beyond the Born-Oppenheimer approximation, theory of relativistic effects, solution of the Dirac-Colomb equation, and relativistic correction using ECG functions. The last part of the book reviews applications of EC functions to calculate atomic and molecular properties and to study positronic systems, resonance states of atoms and nuclear dynamics of the hydrogen molecular ion.Application of these methods leads to information on the structure, dynamics and reactivity of increasingly complex systems with an accuracy unreachable for other methods available today. The quality of the results and the fact that these methods can be applied to increasingly complex systems makes this book a useful resource for the diverse scientific community of chemists and physicists.
Inbunden, Engelska, 2003
2 156 kr
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This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.
Inbunden, Engelska, 2006
2 156 kr
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Advances in the Theory of Chemical and Physical Systems is a collection of 26 selected papers from the scientific presentations made at the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004. This volume encompasses a spectrum of developing topics in which scientists place special emphasis on theoretical methods in the study of chemical and physical properties of various systems: Quantum Chemical Methods (including CC and DFT for excited states) Relativistic and Heavy-Element Systems (including radiative and nuclear effects)Complexes and Clusters (including metal complexes and clusters) Complex Systems (including quasicrystals, nanotubes and proteins).
Del 16 - Progress in Theoretical Chemistry and Physics
Topics in the Theory of Chemical and Physical Systems
Proceedings of the 10th European Workshop on Quantum Systems in Chemistry and Physics held at Carthage, Tunisia, in September 2005
Inbunden, Engelska, 2007
1 619 kr
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This volume contains a representative selection of papers presented at the Tenth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-X), held at Beït al-Hikma, seat of the Académie Tunisienne des Sciences, des Arts et des Lettres, in Carthage, Tunisia, September 1-7, 2005.
Inbunden, Engelska, 2008
5 381 kr
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Hybrid Methods of Molecular Modeling is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.Hybrid Methods of Molecular Modeling presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code. Historical remarks are given when it is necessary to put the current presentation in a more general context and to establish relation with other areas of computational chemistry. The reader should have experience with basic concepts of computational chemistry and/or molecular modeling. Basic knowledge of operators, wave functions, electron densities is necessary.
Inbunden, Engelska, 2008
2 156 kr
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In this volume we have collected some of the contributions made to the Twelfth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII) in 2007. The workshop was held at Royal Holloway College, the most westerly campusof the University of London,and situated just a stone’s throw from Windsor Great Park. The workshop, which ran from 30 August to 5 September, continued the series that was established by Roy McWeeny in April 1996 with a meeting held at San Miniato, near Pisa. The purpose of the QSCP workshops is to bring together, in an informal atmosphere and with the aim of fostering collaboration, those chemists and physicists who share a common ?eld of interest in the theory of the quantum many-body problem. Quantum mechanics provides a theoretical foundation for our understandingof the structure,propertiesanddynamicsof atoms, moleculesandthe solid state, in terms of their component particles: electrons and nuclei. The study of ‘Quantum Systems in Chemistry and Physics’ therefore underpins many of the emerging?elds in twenty-?rstcenturyscience andtechnology:nanostructure,smart materials, drug design – to name but a few. Members of the workshop were keen to discuss their research and engage in collaboration centred upon the development of fundamental and innovative theory which would lead to the exploration of new concepts. The proceedings of all of the workshops, which have been held annually since 1996, have been published both to disseminate the latest developments within the wider community and to stimulate further collaboration.
Inbunden, Engelska, 2020
1 619 kr
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This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.
Häftad, Engelska, 2021
1 619 kr
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This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.
Inbunden, Engelska, 2021
1 619 kr
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This book reviews the most significant advances in concepts, methods, and applications of quantum systems in a broad variety of problems in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems.The book contains peer-reviewed contributions written by leading experts in the fields and based on the presentations given at the Twenty-Fourth International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Odessa, Ukraine, in August 2019.This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state-of-the-art and novel trends in quantum chemistry, physics, biology, and their applications.
Inbunden, Engelska, 2024
2 371 kr
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This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Torun, Poland, in June 2022.
Häftad, Engelska, 2025
2 371 kr
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This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Toruń, Poland, in June 2022. The book reviews significant advances in concepts, methods, and applications of quantum systems in a broad variety of areas in modern chemistry, physics, and biology. In particular, it discusses atomic, molecular, and solid state structure, dynamics and spectroscopy, relativistic and correlation effects in quantum chemistry, topics of computational chemistry, physics, and biology, as well as applications of theoretical chemistry and physics in advanced molecular and nano-materials and biochemical systems. This book is aimed at advanced graduate students, academics, and researchers, both in university and corporation laboratories, interested in state of the art and novel trends in quantum chemistry, physics, and biology, and their applications.
Inbunden, Engelska, 2025
2 371 kr
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This volume contains peer-reviewed contributions based on talks presented at the 26th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Jaipur, India, in October 2023.
Inbunden, Engelska, 2013
2 156 kr
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Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology includes peer-reviewed contributions based on carefully selected presentations given at the 17th International Workshop on Quantum Systems in Chemistry, Physics, and Biology. New trends and state-of-the-art developments in the quantum theory of atomic and molecular systems, and condensed matter (including biological systems and nanostructures) are described by academics of international distinction.
Inbunden, Engelska, 2015
2 156 kr
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This edited, multi-author volume contains 14 selected, peer–reviewed contributions based on the presentations given at the 18th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XVIII), held at Casa da Cultura de Paraty, Rio de Janeiro, Brazil, in December 2013. It is divided into several sections written by leaders in the respective fields of quantum methodology applied to atomic molecular and condensed matter systems, each containing the most relevant material based on related topics. Recent advances and state-of-the-art developments in the quantum theory of atomic, molecular and condensed matter systems (including bio and nano structures) are presented.
Häftad, Engelska, 2016
2 156 kr
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This edited, multi-author volume contains 14 selected, peer–reviewed contributions based on the presentations given at the 18th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XVIII), held at Casa da Cultura de Paraty, Rio de Janeiro, Brazil, in December 2013. It is divided into several sections written by leaders in the respective fields of quantum methodology applied to atomic molecular and condensed matter systems, each containing the most relevant material based on related topics. Recent advances and state-of-the-art developments in the quantum theory of atomic, molecular and condensed matter systems (including bio and nano structures) are presented.
Häftad, Engelska, 2016
2 156 kr
Skickas inom 10-15 vardagar
Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology includes peer-reviewed contributions based on carefully selected presentations given at the 17th International Workshop on Quantum Systems in Chemistry, Physics, and Biology. New trends and state-of-the-art developments in the quantum theory of atomic and molecular systems, and condensed matter (including biological systems and nanostructures) are described by academics of international distinction.
Inbunden, Engelska, 2017
2 156 kr
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This book reviews the most significant developments in quantum methodology applied to a broad variety of problems in chemistry, physics, and biology. In particular, it discusses atomic and molecular structure, dynamics and spectroscopy as well as applications of quantum theory to biological and condensed matter systems.The volume contains twenty-four selected, peer-reviewed contributions based on the presentations given at the Twentieth International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XX), held in Varna, Bulgaria, in September 2015. It is divided into five sections containing the most relevant papers written by leading experts in the fields.This book will appeal to advanced graduate students, researchers, and academics involved in theoretical, quantum or statistical and computational chemical physics and physical chemistry.