Quantum Theory of Transport Properties of Single Molecules
by Yoshihiro Asai and Marius Buerkle
Having earned chemical accuracy and physical reality, quantum transport theory, which dates back to the Landauer theory in the mesoscopic physics field, is expanding its power over material science and chemistry, forming a new subject of non-equilibrium quantum transport theory for charge and heat at the nanoscale. This growing subject invites cross-disciplinary developments: for example, the local heating theory developed there was examined and applied to the self-heating problem in the field o...
Addressing chemical and biological concepts that are critical in medicinal chemistry, this book illustrates scientific challenges in understanding the molecular basis of diseases and shows technological solutions available to medicinal chemists when tackling diseases. Covers drug design from chemistry fundamentals, history, biology, pharmacy, and case studies Has margin notes encapsulating main point, and boxed material with biographical sketches and stories pertinent to the material Includes bo...
Advances in Quantum Chemistry (Advances in Quantum Chemistry)
by John Sabin
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
DFT Based Studies on Bioactive Molecules
by Neeraj Misra and Ambrish Kumar Srivastava
Quick Guideline for Computational Drug Design
by A Hammad Mirza, Rana Adnan Tahir, and Asif Mir
Computational Chemistry
Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool.
Advances in Chemical Engineering (Advances in Chemical Engineering)
by Guy B. Marin
Understanding and modeling the kinetics of chemical reactions is crucial to any research and development effort aimed at process optimization and innovation. This volume of Advances in Chemical Engineering provides four complementary points of view. It reflects state-of-the-art developments as well as views on the way to proceed by reporting on the efforts of a representative, sample of research and development groups. A first contribution by W.H. Green Jr. sets the scene. The author advocates...
Dynamics of Biological Macromolecules by Neutron Scattering
by Federica Migliardo and Salvatore Magazu
Applied Theoretical Organic Chemistry
This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice.Authored by many of the world leaders in the field of applied theoretical...
Valence Bond Theory (Theoretical and Computational Chemistry, #10)
by David Cooper
Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Im...
This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus...
Green and Sustainable Processing
Based on "The Virtual Conference on Chemistry and its Applications (VCCA-2020) - Research and Innovations in Chemical Sciences: Paving the Way Forward" held in August 2020 and organized by the Computational Chemistry Group of the University of Mauritius. The chapters reflect a wide range of fundamental and applied research in the chemical sciences and interdisciplinary subjects.
For the first time ever, science gives us the answers to questions like "what's the chance of a team that wins the League or Premiership also winning the Cup? Can you predict how many goals will be scored? What's the best height for footballers? Is the winning team the best team?" The Science of Soccer is a fascinating book, dealing with a wide range of subjects where scientific analysis can be applied to football. Starting with a qualitative description of the basic physics that relate to the...
Advanced Chromatic Monitoring (Series in Sensors)
Advanced Chromatic Monitoring provides a major source of information about the novel approach of chromaticity with examples of how chromaticity may be deployed for various monitoring applications. It shows with examples what can be achieved with chromatic methods in producing relevant information with a variety of test techniques and in facilitating the interpretation of complex data about complicated situations. It will be of interest to postgraduates and researchers in a wide breadth of physic...
Comprehensive Medicinal Chemistry II, Volume 4
Computer-assisted Drug Design (CADD) reviews the use of computational methods and how these can aid the drug discovery process. Experts review in-silico approaches for the design and improvement of drug properties. Techniques for modelling, analysing and optimization of properties including potency, selectivity and ADMET are presented. Methods discussed include the Quantitative Structure Activity Relationship (QSAR), ligand and structure-based, lead discovery and new directions. Ideal for studen...