Advances in Quantum Chemistry (Advances in Quantum Chemistry)
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.
Computational Toxicology (Wiley Series on Technologies for the Pharmaceutical Industry)
A key resource for toxicologists across a broad spectrum of fields, this book offers a comprehensive analysis of molecular modelling approaches and strategies applied to risk assessment for pharmaceutical and environmental chemicals. Provides a perspective of what is currently achievable with computational toxicology and a view to future developmentsHelps readers overcome questions of data sources, curation, treatment, and how to model / interpret critical endpoints that support 21st century haz...
Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering. In particular, the integration of machine learning and first-principle models has demonstrated significant potential and success in the discovery of (bio)chemical kinetics, prediction and optimisation of complex reactions, and scale-up of industrial reactors. Summarising the latest research and illustra...
Mathematical Stereochemistry uses both chemistry and mathematics to present a challenge towards the current theoretical foundations of modern stereochemistry, that up to now suffered from the lack of mathematical formulations and minimal compability with chemoinformatics. The author develops novel interdisciplinary approaches to group theory (Fujita’s unit-subduced-cycle-index, USCI) and his proligand method before focussing on stereoisograms as a main theme. The concept of RS-stereoisomers func...
Metabolomics and proteomics allow deep insights into the chemistry and physiology of biological systems. This book expounds open-source programs, platforms and programming tools for analysing metabolomics and proteomics mass spectrometry data. In contrast to commercial software, open-source software is created by the academic community, which facilitates the direct interaction between users and developers and accelerates the implementation of new concepts and ideas. The first section of the book...
Complex Molecular Surfaces and Interfaces (Faraday Discussions, Volume 204)
The unique behavior of compounds confined at interfaces can be very different from those in bulk situations. Determining structure and chemical bonding at surfaces is central to continued progress in the field, and there are several questions yet to be answered: how can chemical reactivity be optimised for selective and efficient processes? How reliable are methods for determining molecular conformation at surfaces? How can the diffusion of molecules at surfaces be controlled in order to influen...
Halogen Bonding in Supramolecular and Solid State Chemistry (Faraday Discussions, Volume 203)
The halogen bond may be considered as a special case of sigma-hole bonding, wherein an electron donor interacts with the electrophilic region of a halogen atom. Within this broader picture, sigma-hole bonding can encompass a range of non-covalent interactions which are named after the atom bearing the electrophilic region, also known as the sigma-hole. This Faraday Discussion unites experimentalists and theoreticians, who are pushing the applicability of this broad class of interactions far beyo...
DFT Based Studies on Bioactive Molecules
by Neeraj Misra and Ambrish Kumar Srivastava
Join journalist Barry Werth as he pulls back the curtain on Vertex, a start-up pharmaceutical company, and witness firsthand the intense drama being played out in the pioneering and hugely profitable field of drug research. Founded by Joshua Boger, a dynamic Harvard- and Merck-trained scientific whiz kid, Vertex is dedicated to designing—atom by atom—both a new life-saving immunosuppressant drug, and a drug to combat the virus that causes AIDS. You will be hooked from start to finish, as you...
Nanomaterials (Theoretical and Computational Chemistry, #18)
by Perla B Balbuena
Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanos...
Continuum and Computational Mechanics for Geomechanical Engineers (ISRM Book)
by OEmer Aydan
The field of rock mechanics and rock engineering utilizes the basic laws of continuum mechanics and the techniques developed in computational mechanics. This book describes the basic concepts behind these fundamental laws and their utilization in practice irrespective of whether rock/rock mass contains discontinuities. This book consists of nine chapters and six appendices. The first four chapters are concerned with continuum mechanics aspects, which include the basic operations, definition of...
Quantitative Treatments of Solute/Solvent Interactions (Theoretical and Computational Chemistry, #1)
The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approaches to understanding, describing and predicting ways in which solutes and solvents interact and the effects they have upon each other. The treatment of solute/solvent interactions that is presented emphasizes a synergism between theory and experiment. Data obtained experimentally are used as a basis for developing quantitative theoretical models tha...
Quantum Chemistry (De Gruyter Textbook)
by Michael Springborg and Meijuan Zhou
This textbook introduces the reader to quantum theory and quantum chemistry. The textbook is meant for 2nd - 3rd year bachelor students of chemistry or physics, but also for students of related disciplines like materials science, pharmacy, and bioinformatics. At first, quantum theory is introduced, starting with experimental results that made it inevitable to go beyond classical physics. Subsequently, the Schroedinger equation is discussed in some detail. Some few examples for which the Schro...
Chemistry for University Students (Volume, #2)
by H C Ananda Murthy and Said a H Vuai
Response Theory and Molecular Properties (Advances in Quantum Chemistry)
by Jan Linderberg, Poul Jorgensen, John R Sabin, Erkki Brandas, and Jensen
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistr...
Intercalation Chemistry introduces the specialist reader to the breadth of intercalation chemistry and the newcomer to the diverse research opportunities and challenges available in synthetic and reaction chemistry and also in the controlled modification of physical properties. Topics covered range from graphite chemistry to sheet silicate intercalates, diffusion and shape-selective catalysis in zeolites, organic and organometallic intercalation compounds of the transition metal dichalcogenides,...
The cost of drug development is increasing, and investment returns are decreasing. The number of drugs approved by FDA is in decline in terms of the number of new molecular entities (NMEs). Amongst the reasons noted for this are the adverse side effects and reduced efficiency of many of the potential compounds. This is a problem both for the pharmaceutical industry and for those suffering from diseases for which there are no or few available treatments. Advances in computational chemistry, com...
Radioastronomy has painted an extraordinary picture of the Galactic interstellar medium, which displays an amazing organization and structuring of matter from very hot ultra-diluted media to very cold denser milieus considered as the cradles of stars. In these latter environments, the discovery of a chemical diversity of molecules, including those associated with precursors to life itself, immediately brought to light the question of the mechanisms leading to their formation and persistence at t...
What prompts a well-renowned scientist in molecular biology to write memoirs about a part of his life? In the case of Gunther Stent, it was not to reflect on his career as a scientist, but to come to an understanding of his own soul. In his seventies, he had come to see that he had been, throughout his life, an emotional sleepwalker, especially as regards women and, in addition, that he had been troubled by Jewish self-hatred. His story may have more to do with St. Augustine's Confessions than w...
The classic textbook. Now in its sixth, completely revised edition. Ernst-A. Reinsch continues the work started by the late Hans G. Zachmann such that all the features of the previous editions remain. All the math necessary for studying chemistry is conveyed in a lively, easily understandable fashion, dispensing with long and boring proofs as far as possible. Numerous illustrative examples from chemistry show how the material can be applied in practice, making the new "Zachmann" more than just...