Dennis R. Salahub - Böcker

This work emphasizes the experimental determination of structure and dynamics, supported by the theoretical and computational approaches needed to establish the concepts and guide the experiments. Leading experts present masterly surveys of: clusters, inorganic complexes, surfaces, catalysis, ab initio theory, density functional theory, semiempirical methods, and dynamics. Besides the presentations of the fields of study themselves, the papers also bring out those aspects that impinge on, or could benefit from, progress in other disciplines.

The intricate interactions between transition metals and ligands are at the heart of a wide variety of chemical, physical and biological phenomena. Understanding these interactions provides a challenge of the first order, cutting across many fields of modern science and impinging on numerous areas of application. The fascinating behavior of these systems has attracted the attention of experimentalists and theorists alike. In this book are collected the main lectures of the NATO ASI on "Metal-Ligand Interactions in Chemistry, Physics and Biology" held in Cetraro, Italy, in September, 1998. This event followed two previous NATO ASI held also in Cetraro in 1991 and 1994 dedicated to "Metal- Ligand Interactions: from Atoms, to Clusters, to Surfaces" and to "Metal- Ligand Interactions: Structure and Reactivity", respectively. The increasing number of participants (115) and of requests to attend (more than 400) confirms the importance and timeliness of this sequence of ASI's as well as the high level of interest for the themes treated.The lectures were organized on the basis of the following topics: -clusters and surfaces -catalysis -inorganic complexes -bioinorganic systems -new experimental techniques -theoretical methodologies and were given by well known leading experts such as: Ivano Bertini, David A. Case, Bernard Coq, Gernot Frenking, Hans J. Freund, Francesc Illas, Jacek Lipkowski, Julius Jellinek, Nino Russo, Dennis R. Vll viii Salahub, Karlheinz Schwarz, Friedrich Siebert, Benoit Simard, Edward I. Solomon and Michael Zemer.

The intricate interactions between transition metals and ligands are at the heart of a wide variety of chemical, physical and biological phenomena. Understanding these interactions provides a challenge of the first order, cutting across many fields of modern science and impinging on numerous areas of application. The fascinating behavior of these systems has attracted the attention of experimentalists and theorists alike. In this book are collected the main lectures of the NATO ASI on "Metal-Ligand Interactions in Chemistry, Physics and Biology" held in Cetraro, Italy, in September, 1998. This event followed two previous NATO ASI held also in Cetraro in 1991 and 1994 dedicated to "Metal- Ligand Interactions: from Atoms, to Clusters, to Surfaces" and to "Metal- Ligand Interactions: Structure and Reactivity", respectively. The increasing number of participants (115) and of requests to attend (more than 400) confirms the importance and timeliness of this sequence of ASI's as well as the high level of interest for the themes treated.The lectures were organized on the basis of the following topics: -clusters and surfaces -catalysis -inorganic complexes -bioinorganic systems -new experimental techniques -theoretical methodologies and were given by well known leading experts such as: Ivano Bertini, David A. Case, Bernard Coq, Gernot Frenking, Hans J. Freund, Francesc Illas, Jacek Lipkowski, Julius Jellinek, Nino Russo, Dennis R. Vll viii Salahub, Karlheinz Schwarz, Friedrich Siebert, Benoit Simard, Edward I. Solomon and Michael Zemer.

The emphasis in this volume is on problems related to crossing the boundary from molecular systems to nano, macro and micro-scale materials and to the effects of the environment on the properties of the molecular systems. The following fields are discussed: metal clusters; inorganic complexes and materials; surface phenomena; adsorption and catalysis; organic and bioorganic systems; ab initio theory; density functional theory; and classical and quantum dynamics. The book presents a broad view of theoretical, experimental and applied findings in all fields in which the metal-ligand interaction plays a significant role.

The emphasis in this volume is on problems related to crossing the boundary from molecular systems to nano, macro and micro-scale materials and to the effects of the environment on the properties of the molecular systems. The following fields are discussed: metal clusters; inorganic complexes and materials; surface phenomena; adsorption and catalysis; organic and bioorganic systems; ab initio theory; density functional theory; and classical and quantum dynamics. The book presents a broad view of theoretical, experimental and applied findings in all fields in which the metal-ligand interaction plays a significant role.

Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.

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 contribution: the tools, both theoretical and experimental, are highly developed, and fundamental questions remain unanswered. The most fundamental of these concerns the nature of the microscopic interactions between metal atoms (clusters, surfaces) and ligands (atoms, molecules, absorbates, reagents, products) and the changes in these interactions during physical and chemical transformation. In Metal-Ligand Interactions, leading experts discuss the following, vital aspects: ab initio theory, semi-empirical theory, density functional theory, complexes and clusters, surfaces, and catalysis.