In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

The proceedings contain lectures and contributed papers presented at the Latin American School of Physics in Caxambu, Brazil. Topics are related to a review of collision processes, excitation and ionization of molecules, ion formation by electron impact, mass and energy spectroscopy in collision reactions, desorption induced by ion and electron beams, and principles and applications of synchrotron radiation. The major theme of the school was “Current methods in collision processes.”

This volume attempts to show molecular modeling as a new multidisciplinary area of research that transcends the boundaries traditionally separating biology, chemistry and physics. To this purpose, leading scientists present applications of molecular modeling to a variety of important problems such as: drug design, protein modeling, catalyst modeling, properties of glass, mechanical properties of materials and materials design. The emphasis here is on the atomistic approach.

Quantum Systems in Chemistry and Physics contains a refereed selection of the papers presented at the first European Workshop on this subject, held at San Miniato, near Pisa, Italy, in April 1996. The Workshop brought together leading experts in theoretical chemistry and molecular physics with an interest in the quantum mechanical many-body problem. This volume provides an insight into the latest research in this increasingly important field. Throughout the Workshop, the emphasis was on innovative theory and conceptual developments rather than on computational implementation. The various contributions presented reflect this emphasis and embrace topics such as density matrices and density functional theory, relativistic formulations, electron correlation, valence theory, nuclear motion, response theory, condensed matter, and chemical reactions. Audience: The volume will be of interest to those working in the molecular sciences and to theoretical chemists and molecular physicists in particular.

Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day. 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. This book is recommended primarily to scientists and graduate students conducting research in the fields of heterogeneous catalysis and surface science. It will also be valuable to advanced undergraduate students wishing to become acquainted with the latest developments in these exciting fields of research, and to experimentalists seeking theoretical support for interpreting their results.

MATERIALS FOR HYDROGEN PRODUCTION, CONVERSION, AND STORAGE Edited by one of the most well-respected and prolific engineers in the world and his team, this book provides a comprehensive overview of hydrogen production, conversion, and storage, offering the scientific literature a comprehensive coverage of this important fuel. Continually growing environmental concerns are driving every, or almost every, country on the planet towards cleaner and greener energy production. This ultimately leaves no option other than using hydrogen as a fuel that has almost no adverse environmental impact. But hydrogen poses several hazards in terms of human safety as its mixture of air is prone to potential detonations and fires. In addition, the permeability of cryogenic storage can induce frostbite as it leaks through metal pipes. In short, there are many challenges at every step to strive for emission-free fuel. In addition to these challenges, there are many emerging technologies in this area. For example, as the density of hydrogen is very low, efficient methods are being developed and engineered to store it in small volumes. This groundbreaking new volume describes the production of hydrogen from various sources along with the protagonist materials involved. Further, the extensive and novel materials involved in conversion technologies are discussed. Also covered here are the details of the storage materials of hydrogen for both physical and chemical systems. Both renewal and non-renewal sources are examined as feedstocks for the production of hydrogen. The non-renewal feedstocks, mainly petroleum, are the major contributor to date but there is a future perspective in a renewal source comprising mainly of water splitting via electrolysis, radiolysis, thermolysis, photocatalytic water splitting, and biohydrogen routes. Whether for the student, veteran engineer, new hire, or other industry professionals, this is a must-have for any library.

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.