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Recent Progress in Orbital-free Density Functional Theory
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
Advanced Reviews in Theoretical Chemical Physics
Advanced Reviews in Theoretical Chemical Physics describes recent progress in important areas of the theory of atomic, molecular and condensed matter systems, which are of interest to a wide spectrum of theoretical and computational physicists and chemists, in the form of contributions written by leaders of the respective fields. The text includes reviews featuring: Statistical Mechanics, Quantum Chemistry, Density-Functional Theory, Coupled Clusters, Quantum Monte Carlo, Quantum/Classical Dynamics, Coherent Control, Novel Materials, Nanosystems, and Biophysical/Medical Simulations. Advanced Reviews in Theoretical Chemical Physics is primarily aimed at scholars, researchers, and graduate students working in universities and scientific laboratories and interested in the structure, properties, dynamics, and spectroscopy of atomic, molecular, and condensed matter systems.
Recent Progress In Orbital-free Density Functional Theory
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
Carbon Nanotubes
Carbon Nanotubes are among the strongest, toughest, and most stiff materials found on earth. Moreover, they have remarkable electrical and thermal properties, which make them suitable for many applications including nanocomposites, electronics, and chemical detection devices. This book is the effort of many scientists and researchers all over the world to bring an anthology of recent developments in the field of nanotechnology and more specifically CNTs. In this book you will find: - Recent developments in the growth of CNTs- Methods to modify the surfaces of CNTs and decorate their surfaces for specific applications- Applications of CNTs in biocomposites such as in orthopedic bone cement- Application of CNTs as chemical sensors- CNTs for fuelcells- Health related issues when using CNTs
Quantum Systems in Physics, Chemistry, and Biology
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.
Advances in the Theory of Atomic and Molecular Systems
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.
Trends in Computational Nanomechanics
Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics. This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.
Theoretical Methods in Condensed Phase Chemistry
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, microscopic dynamic theories that start from detailed interaction potentials and build to first pri...
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