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Metal-Ligand Interactions
In September 2002, a NATO-ASI was held in Cetraro (CS), Italy on the theme of "Metal-Ligand Interactions in Molecular-, Nano-, Micro-, and Macro-systems in Complex Environments". This event has followed the previous ones held in the same place in 1991, 1994 and 1998. In the present and the previous schools a broad interdisciplinary cross-section of experimental and theoretical researchers, interested in a better understanding of metal-ligand interactions from different viewpoints, was linked together to exchange experience, to review the state-of-the-art, to indicate new techniques and methods, to explore new fields and perspectives. Particular emphasis was given to the problems related with...
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...
Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces
Metal-ligand interactions are currently being studied in different fields, from a variety of points of view, and recent progress has been substantial. Whole new classes of compounds and reactions have been found; an arsenal of physical methods has been developed; mechanistic detail can be ascertained to an increasingly minute degree; and the theory is being developed to handle systems of ever-growing complexity. As usual, such multidisciplinarity leads to great opportunities, coupled with great problems of communication between specialists. It is in its promotion of interactions across these fields that Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces makes its timely contribu...
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
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.
Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity
Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects due to the system environment, and alternative collective modes of charge redistribution. The CSA in...
Wyrka. Utracony wołyński raj
PRAWDZIWA HISTORIA O SILE LUDZKIEJ PAMIĘCI, KTÓREJ NIE STRAWI NAWET NAJWIĘKSZY OGIEŃ Zosia przyjeżdża do Wyrki z córką i mężem, który ma poprowadzić tutejszą szkołę. Urzeczona maleńką wioską na dalekim Wołyniu, szybko odnajduje się w nowym miejscu. Gdy do wioski wchodzi wojsko, wie, że nic już nie będzie takie samo. Ośmioletnia Wanda mieszka w Wyrce od zawsze. Wieś jest świadkiem jej nauki, pracy i beztroskiej zabawy. Wanda w przyszłości pragnie zostać aktorką. Jej dzieciństwo brutalnie przerywa jednak wojna i wydarzenia lipca 1943 roku, kiedy to przyjdzie jej pożegnać dobrze znany świat. Było takie miejsce na ziemi, w którym rytm życia ustalały pory rok...
Reviews in Computational Chemistry, Volume 27
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
