This book highlights major problems in the statistical analysis of compositions that have been known for over a century, as well as the corresponding solutions that have been put forward by specialists over the past 30 years. The basic assumptions of normality or multi-normality are pointed out and methods to test and achieve them are also covered. The conventional major and trace element geochemistry and modeling equations are discussed, and are followed by a more sophisticated multidimensional...
The Information Revolution: Impact on Science and Technology (Data and Knowledge in a Changing World)
J.-E. Dubois and N. Gershon This book was inspired by the Symposium on "Communications and Computer Aided Systems" held at the 14th International CODATA Conference in September 1994 in Chambery, France. It was conceived and influenced by the discussions at the symposium and most of the contributions were written following the Conference. This is the first comprehensive book, published in one volume, of issues concerning the challenges and the vital impact of the information revolution (including...
Introduction to Mathematica® for Physicists (Graduate Texts in Physics)
by Andrey Grozin
The basics of computer algebra and the language of Mathematica are described in this textbook, leading towards an understanding of Mathematica that allows the reader to solve problems in physics, mathematics, and chemistry. Mathematica is the most widely used system for doing mathematical calculations by computer, including symbolic and numeric calculations and graphics. It is used in physics and other branches of science, in mathematics, education and many other areas.
Meßtechnik mit dem Personal Computer
Personal Computer (PC) werden immer h{ufiger als "Arbeitsplatzcomputer" auchin technischen Bereichen eingesetzt. Ihre Verwendung in Labor, Versuchs- undPr}ffeld st|~t jedoch auf Schwierigkeiten oder f}hrt gar zu Fehlschl{gen, weil M|glichkeiten und Grenzen dieser Ger{te falsch eingesch{tzt werden, weil die Anpassung an den technischen Proze~ unzureichend ist oder die Programmierung des Rechners unzweckm{~ig. Hiersetzt das Buch an, vermittelt Grundlagen, zeigt Wege und Beispiele auf, wie bislang...
Applied Computer-Aided Drug Design: Models and Methods
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...
Chemoinformatics – A Textbook
Bitte beachten Sie, dass dieses Buch nur auf Deutsch erhaltlich ist. Please note that this is a German-language title.
Perceptual Issues in Visualization (IFIP Series on Computer Graphics)
With the increase in the amount and dimensionality of scientific data collected, new approaches to the design of displays of such data have become essential. The designers of visual and auditory displays of scientific data seek to harness perceptual processes for data exploration. The general aim is to provide ways for raw data, and the statistical and mathematical structures they comprise, to "speak for themselves" and, thereby, enable scientists to conduct exploratory, in addition to confirmat...
Organic Chemistry Hexagonal Graph Paper Notebook
by Sardine Designs Science
Gaussian Basis Sets for Molecular Calculations (Physical Sciences Data)
Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions. This book discusses the polarization functions prepared for lithium through radon for further improvement of the basis sets. Organized into three chapters, this volume begins with an overview of the basis set for the most stable negative and positive ions. This text then explores the total atomic energie...
Molecular Design (Studies in Physical and Theoretical Chemistry, v. 75)
by A.L. Horvath
This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in suf...
Solving The Schrodinger Equation: Has Everything Been Tried?
The Schrödinger equation is the master equation of quantum chemistry. The founders of quantum mechanics realised how this equation underpins essentially the whole of chemistry. However, they recognised that its exact application was much too complicated to be solvable at the time. More than two generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electr...
Real-Time Parallel Computing
This book is concerned with the aspects of real-time, parallel computing which are specific to the analysis of digitized images including both the symbolic and semantic data derived from such images. The subjects covered encompass processing, storing, and transmitting images and image data. A variety of techniques and algorithms for the analysis and manipulation of images are explored both theoretically and in terms of implementation in hardware and software. The book is organized into four topi...
Artificial Chemistries (The MIT Press) (Artificial Chemistries)
by Wolfgang Banzhaf and Lidia Yamamoto
An introduction to the fundamental concepts of the emerging field of Artificial Chemistries, covering both theory and practical applications.The field of Artificial Life (ALife) is now firmly established in the scientific world, but it has yet to achieve one of its original goals: an understanding of the emergence of life on Earth. The new field of Artificial Chemistries draws from chemistry, biology, computer science, mathematics, and other disciplines to work toward that goal. For if, as it ha...
Quantum Information and Computation for Chemistry, Volume 154 (Advances in Chemical Physics)
Examines the intersection of quantum information and chemical physics The Advances in Chemical Physics series is dedicated to reviewing new and emerging topics as well as the latest developments in traditional areas of study in the field of chemical physics. Each volume features detailed comprehensive analyses coupled with individual points of view that integrate the many disciplines of science that are needed for a full understanding of chemical physics. This volume of the series explores the l...
Natural Computing for Simulation and Knowledge Discovery
Nature has long provided the inspiration for a variety of scientific discoveries in engineering, biomedicine, and computing, though only recently have these elements of nature been used directly in computational systems. Natural Computing for Simulation and Knowledge Discovery investigates the latest developments in nature-influenced technologies. Within its pages, readers will find an in-depth analysis of such advances as cryptographic solutions based on cell division, the creation and manipul...
Molecular Excitation Dynamics and Relaxation
by Leonas Valkunas, Darius Abramavicius, and Tomas Mancal
Meeting the need for a work that brings together quantum theory and spectroscopy to convey excitation processes to advanced students and specialists wishing to conduct research and understand the entire field rather than just single aspects. Written by an experienced author and recognized authority in the field, this text covers numerous applications and offers examples taken from different disciplines. As a result, spectroscopists, molecular physicists, physical chemists, and biophysicists will...
The material world is made of atoms, and the majority of chemical elements has two or more stable isotopes. The existence of isotopes and their applications are well known. Yet, there is little appreciation of isotopic diversity as a singular phenomenon of nature. This book discusses aspects of isotopic diversity in terms of a singular principle: "isotopicity".
Software and Programming Tools in Pharmaceutical Research
by Dilpreet Singh
Computational Approaches in Supramolecular Chemistry (NATO Science Series C, #426)
Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami~s, which may be translated into structural features. The purpose of the NATO wor...
Combinatorial Catalysis and High Throughput Catalyst Design and Testing (NATO Science Series C, #560)
Catalysts are central in modern industrial chemistry and there is an urgent need to develop new catalysts. Such a rapid pace of development brings with it a new set of challenges at all levels of research, from synthesis and characterization to testing and modelling. This book reviews the current status of combinatorial catalysis, scientific catalyst design techniques, methods for preparing inorganic combinatorial libraries, experimental design methods, data processing, system modelling...
Density Functional Theory III (Topics in Current Chemistry, #182)
Hydrogen Bonding – New Insights is an extensive text which takes numerous examples from experimental studies and uses these to illustrate theoretical investigations to allow a greater understanding of hydrogen bonding phenomenon. The most important topics in recent studies are considered including: Intra-molecular H-bonds Differences between H-bond and van der Waals interactions from one side and covalent bonds from the other Bader theory to analyze H-bonding Influence of weak H-bonds upon stru...