This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields have developed their own techniques, problems, methods, and favorite benchmark cases independent from each other, the authors have managed to bring them together by using the localization-delocalization matrix (LDM). The LDM is a novel molecular descriptor that fingerprints a molecule by condensing ...

Over the past few decades, devices and technologies have been significantly miniaturized from one generation to the next, providing far more potential in a much smaller package. The smallest of these recently developed tools are miniscule enough to be invisible to the naked eye. Nanotechnology: Concepts, Methodologies, Tools, and Applications describes some of the latest advances in microscopic technologies in fields as diverse as biochemistry, materials science, medicine, and electronics....

Despite the vast research on energy optimization and process integration, there has to date been no synthesis linking these together. This book fills the gap, presenting optimization and integration in energy and process engineering. The content is based on the current literature and includes novel approaches developed by the authors. Various thermal and chemical systems (heat and mass exchangers, thermal and water networks, energy converters, recovery units, solar collectors, and separato...

This open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which “big-data” generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new tren...

While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropria...

Cryoelectron microscopy of biological molecules is among the hottest growth areas in biophysics and structural biology at present, and Frank is arguably the most distinguished practitioner of this art. CryoEM is likely over the next few years to take over much of the structural approaches currently requiring X-ray crystallography, because one can now get good and finely detailed images of single molecules down to as little as 200,000 MW, covering a substantial share of the molecules of gre...

In July 2009, many experts in the mathematical modelling of biological sciences gathered in Les Houches for a 4-week summer school on the mechanics and physics of biological systems. The goal of the school was to present to students and researchers an integrated view of new trends and challenges in physical and mathematical aspects of biomechanics. While the scope for such a topic is very wide, we focused on problems where solid and fluid mechanics play a central role. The school covered b...

Analytical ultracentrifugation is one of the most powerful solution techniques for the study of macromolecular interactions, to define the number and stoichiometry of complexes formed, and to measure affinities ranging from very strong to very weak and repulsive.Building on the data analysis tools described in the volume Sedimentation Velocity Analytical Ultracentrifugation: Discrete Species and Size-Distributions of Macromolecules and Particles, and the experiment...

Written by active investigators in the field, this book describes state-of-the-art methods that can accelerate the acquisition of 2D NMR spectra in solution-state NMR. The acquisition of fast multi-dimensional NMR data has motivated numerous ground-breaking developments in NMR pulse sequences and associated data processing methods. These in turn have revolutionized the way 2D NMR acquisitions are performed, at the same time broadening the scope of applications of 2D NMR.The first p...

Computational and Data-Driven Chemistry Using Artificial Intelligence: Volume 1: Fundamentals, Methods and Applications highlights fundamental knowledge and current developments in the field, giving readers insight into how these tools can be harnessed to enhance their own work. Offering the ability to process large or complex data-sets, compare molecular characteristics and behaviors, and help researchers design or identify new structures, Artificial Intelligence (AI) holds huge potential...

This book introduces analytical ultracentrifugation (AUC) as a whole, covering essential theoretical and practical aspects as well as its applications in both biological and non-biological systems. Comprehensive characterizations of macromolecules in a solution are now routinely required not only for understanding the solution system but also for producing a solution with better properties. Analytical ultracentrifugation is one of most powerful and reliable techniques for studying the biop...

This review volume, co-edited by Nobel laureate G Ertl, provides a broad overview on current studies in the understanding of design and control of complex chemical systems of various origins, on scales ranging from single molecules and nano-phenomena to macroscopic chemical reactors. Self-organizational behavior and the emergence of coherent collective dynamics in reaction-diffusion systems, reactive soft matter and chemical networks are covered. Special attention is paid to the applicatio...