Computational Methods In Chemistry PDF Download
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Author | : Philippe B. Wilson |
Publisher | : Royal Society of Chemistry |
Total Pages | : 383 |
Release | : 2020-12-10 |
Genre | : Science |
ISBN | : 1788014618 |
Download Computational Techniques for Analytical Chemistry and Bioanalysis Book in PDF, ePub and Kindle
This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory for graduates and postgraduate researchers.
Author | : Ponnadurai Ramasami |
Publisher | : Walter de Gruyter GmbH & Co KG |
Total Pages | : 227 |
Release | : 2020-08-10 |
Genre | : Science |
ISBN | : 3110629925 |
Download Computational Chemistry Methods Book in PDF, ePub and Kindle
This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.
Author | : Clifford Dykstra |
Publisher | : Elsevier |
Total Pages | : 1336 |
Release | : 2011-10-13 |
Genre | : Science |
ISBN | : 0080456243 |
Download Theory and Applications of Computational Chemistry Book in PDF, ePub and Kindle
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field
Author | : Tanmoy Chakraborty |
Publisher | : CRC Press |
Total Pages | : 346 |
Release | : 2017-10-03 |
Genre | : Science |
ISBN | : 1351800361 |
Download Computational Chemistry Methodology in Structural Biology and Materials Sciences Book in PDF, ePub and Kindle
Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.
Author | : Errol G. Lewars |
Publisher | : Springer Science & Business Media |
Total Pages | : 474 |
Release | : 2007-05-08 |
Genre | : Science |
ISBN | : 0306483912 |
Download Computational Chemistry Book in PDF, ePub and Kindle
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Author | : Jerzy Leszczynski |
Publisher | : World Scientific |
Total Pages | : 288 |
Release | : 1996 |
Genre | : Science |
ISBN | : 9789810225728 |
Download Computational Chemistry Book in PDF, ePub and Kindle
This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.
Author | : Michael Dolg |
Publisher | : John Wiley & Sons |
Total Pages | : 650 |
Release | : 2015-02-17 |
Genre | : Science |
ISBN | : 1118688287 |
Download Computational Methods in Lanthanide and Actinide Chemistry Book in PDF, ePub and Kindle
The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.
Author | : National Research Council |
Publisher | : National Academies Press |
Total Pages | : 143 |
Release | : 1995-03-29 |
Genre | : Mathematics |
ISBN | : 030917662X |
Download Mathematical Challenges from Theoretical/Computational Chemistry Book in PDF, ePub and Kindle
Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Author | : Paul Harrison |
Publisher | : John Wiley & Sons |
Total Pages | : 226 |
Release | : 2001-11-28 |
Genre | : Science |
ISBN | : 9780471495628 |
Download Computational Methods in Physics, Chemistry and Biology Book in PDF, ePub and Kindle
Eine gut verständliche Einführung in moderne naturwissenschaftliche Rechenmethoden! Nur geringe physikalische Vorkenntnisse voraussetzend, vermittelt der Autor Grundlagen und komplexere Ansätze anhand vieler Beispiele und ausgesprochen praxisnaher Übungsaufgaben. Besprochen werden alle Rechenmethoden, die im Grundstudium erlernt werden sollen, hinsichtlich ihrer Leistungsfähigkeit und ihrer Anwendungsgebiete.
Author | : Richard Dronskowski |
Publisher | : John Wiley & Sons |
Total Pages | : 300 |
Release | : 2008-01-08 |
Genre | : Science |
ISBN | : 3527612297 |
Download Computational Chemistry of Solid State Materials Book in PDF, ePub and Kindle
This is the first book to present both classical and quantum-chemical approaches to computational methods, incorporating the many new developments in this field from the last few years. Written especially for "non"-theoretical readers in a readily comprehensible and implemental style, it includes numerous practical examples of varying degrees of difficulty. Similarly, the use of mathematical equations is reduced to a minimum, focusing only on those important for experimentalists. Backed by many extensive tables containing detailed data for direct use in the calculations, this is the ideal companion for all those wishing to improve their work in solid state research.