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Zeolites and Related Materials: Trends Targets and Challenges(SET)
The present book "Zeolites and Related Materials: Trends, Targets and Challenges" reports the communications that have been presented at the 4th International FEZA (Federation of European Zeolite Associations) Conference in Paris, September 3-6, 2008. It gives an excellent overview of the present state of the art of ordered nanoporous solids including zeolites as well as synthetic layered materials (clays), nanosized molecular sieves, ordered mesoporous solids, metal-organic-framework compounds (MOFs), carbons, etc. with emphasis on the synthesis, comprehensive characterization and advanced applications. The significant research activities in this domain are due to the outstanding properties...
Polish Quantum Chemistry from Kołos to Now
Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with...
Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes
This book provides a comprehensive overview of modern computer-based techniques for analyzing the structure, properties and dynamics of biomolecules and biomolecular processes. It is organized in four main parts; the first one deals with methodology of molecular simulations; the second one with applications of molecular simulations; the third one introduces bioinformatics methods and the use of experimental information in molecular simulations; the last part reports on selected applications of molecular quantum mechanics. This second edition has been thoroughly revised and updated to include the latest progresses made in the respective field of research.
Metal-Ligand Interactions in Chemistry, Physics and Biology
Proceedings of the NATO Advanced Study Institute, held in Cetraro (CS) Italy, from 1-12 September 1998
Nanoparticles in medicine and environment
A huge effort is put into the science of nanoparticles and their production. In many cases it is unavoidable that nanoparticles are released into the environment, either during the production processes or during the use of a product made from these particles. It is also realized that combustion processes like traffic and power plants release nanoparticles into the atmosphere. However it is not known how nanoparticles interact with the human body, especially upon inhalation. At the same time research activities are devoted to understand how nano-sized medicine particles can be used to administer medicines via inhalation. In any case it is absolutely necessary to know how the nanoparticles int...
Sustainable Strategies for the Upgrading of Natural Gas: Fundamentals, Challenges, and Opportunities
Energy and feedstock materials for the chemical industry are in increasing demand and, with constraints related to the availability and use of oil, the energy and chemical industry is undergoing considerable changes. In recent years, major restructuring has occurred in the oil, petrochemical, and chemical industry, with increasing attention devoted to the use of natural gas, methane in particular, as a chemical feedstock rather than just as a fuel. The conversion of remote natural gas into liquid fuels or other transportable chemicals is a challenge to industrial catalysis. Few processes exist so far with the major ones involving the conversion of natural gas to synthesis gas by steam reforming, CO2 reforming, or partial oxidation, followed by the syntheses of methanol, hydrocarbons (Fischer-Tropsch synthesis), or ammonia. In this book, a comprehensive overview of the field of processing natural gas is given, through a series of chapters written by leading scientists and engineers in the field. New developments are discussed and current work relevant to the area is shown by a series of recent works by researchers working in this and related fields.
Modern Density Functional Theory: A Tool For Chemistry
Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy.The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.
Transition Metals in Coordination Environments
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.
Quantum Chemistry, Atomic, Molecular, and Condensed Matter Theory and Computational Methods - Quantum Chemistry Symposium - No. 26
Prominent multinational contributors present articles on condensed matter physics, quantum biology and quantum chemistry. Among the topics covered: reactive molecular collisions, density-functional theory, atomic and molecular phenomena in astrophysics, non-Born-Oppenheimer methods, thin films and surfaces.
