Providing the quantum-mechanical foundations of chemical bonding, this unique textbook emphasizes key concepts such as superposition, degeneracy of states and the role of the electron spin. These quantum mechanical notions are usually oversimplified or meticulously circumvented in other books, to the frustration of serious readers who want to understand, for example, why two protons can be stably bound with only one electron to make the simplest molecule H2+. An initial, concise and compact presentation of the rudiments of quantum mechanics enables readers to progress through the book with a firm grounding. Experimental examples are included to illustrate how the abstract concepts are manifest in real systems.

For courses in organic chemistry (2-semester).

This volume compiles student reports from the 2023 Simula Summer School in Computational Physiology. The reports provide an overview of some tools available to model physiology in excitable tissues across scales and scientific questions.

This book presents an updated account on the status of the computational modeling of homogeneous catalysis at the beginning of the 21 st century. The development of new methods and the increase of computer power have opened up enormously the reliability of the calculations in this field, and a number of research groups from around the world have seized this opportunity to expand enormously the range of applications. This text collects a good part of their work.

This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.

This collection explores the methods and challenges of containing corrosive and abrasive materials at extreme temperatures, whether they are used across commodities or technology specific. There is much to be learned from cross-commodity and cross-technology perspectives and this collection creates a platform for the exchange of ideas on the challenges, solutions, failures, and successes in furnace containment designs and applications while bringing together perspectives from industry, design houses, and research institutions. Topics include, but are not limited to:

A new app and website makes this classic Schaum's bestseller better than ever—like having your own virtual tutor!