Introduction to Computational Chemistry

Filename: introduction-to-computational-chemistry.pdf
ISBN: 9781118825983
Release Date: 2016-11-28
Number of pages: 664
Author: Frank Jensen
Publisher: John Wiley & Sons

Download and read online Introduction to Computational Chemistry in PDF and EPUB Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: * Polarizable force fields * Tight-binding DFT * More extensive DFT functionals, excited states and time dependent molecular properties * Accelerated Molecular Dynamics methods * Tensor decomposition methods * Cluster analysis * Reduced scaling and reduced prefactor methods


Computational Chemistry

Filename: computational-chemistry.pdf
ISBN: 9783319309163
Release Date: 2016-09-20
Number of pages: 728
Author: Errol G. Lewars
Publisher: Springer

Download and read online Computational Chemistry in PDF and EPUB This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. div“/div>


Essentials of Computational Chemistry

Filename: essentials-of-computational-chemistry.pdf
ISBN: 9781118712276
Release Date: 2013-04-29
Number of pages: 624
Author: Christopher J. Cramer
Publisher: John Wiley & Sons

Download and read online Essentials of Computational Chemistry in PDF and EPUB Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.


Introduction to Computational Physical Chemistry

Filename: introduction-to-computational-physical-chemistry.pdf
ISBN: 1938787900
Release Date: 2017-06-16
Number of pages: 520
Author: Joshua Schrier
Publisher: University Science Books

Download and read online Introduction to Computational Physical Chemistry in PDF and EPUB This book will revolutionize the way physical chemistry is taught by bridging the gap between the traditional "solve a bunch of equations for a very simple model" approach and the computational methods that are used to solve research problems. While some recent textbooks include exercises using pre-packaged Hartree-Fock/DFT calculations, this is largely limited to giving students a proverbial black box. The DIY (do-it-yourself) approach taken in this book helps student gain understanding by building their own simulations from scratch. The reader of this book should come away with the ability to apply and adapt these techniques in computational chemistry to his or her own research problems, and have an enhanced ability to critically evaluate other computational results. This book is mainly intended to be used in conjunction with an existing physical chemistry text, but it is also well suited as a stand-alone text for upper level undergraduate or intro graduate computational chemistry courses.


Computational Chemistry

Filename: computational-chemistry.pdf
ISBN: 0471279498
Release Date: 1981
Number of pages: 454
Author: Anthony C. Norris
Publisher: John Wiley & Sons

Download and read online Computational Chemistry in PDF and EPUB


Molecular Electromagnetism A Computational Chemistry Approach

Filename: molecular-electromagnetism-a-computational-chemistry-approach.pdf
ISBN: 9780199575398
Release Date: 2011-08-25
Number of pages: 306
Author: Stephan P. A. Sauer
Publisher: Oxford University Press

Download and read online Molecular Electromagnetism A Computational Chemistry Approach in PDF and EPUB A textbook for a one-semester course for students in chemistry, physics and nanotechnology, on the interaction of molecules with electric and magnetic fields as, for example, in light. The book provides the necessary background knowledge for simulating these interactions on computers with modern quantum chemical software.


Computational Chemistry Using the PC

Filename: computational-chemistry-using-the-pc.pdf
ISBN: 047118599X
Release Date: 1995-01-18
Number of pages: 240
Author: Donald W. Rogers
Publisher: Wiley-VCH

Download and read online Computational Chemistry Using the PC in PDF and EPUB This book offers an introduction to computational chemistry, molecular orbital calculations and molecular mechanics. Hands-on problems in molecular mechanics, semi-empirical, ab initio and MO calculations are given. The need for a 2nd edition is dictated by the fast development of hardware and software over the past 3 years. It covers the great advances made in both hardware and software. A sophisticated background is not assumed in either mathematics or computer programming. Where needed, the mathematical substructure is built up gradually. The book includes a disk with about 50 complete projects and selected output files suitable for self- study.


Theory and Applications of Computational Chemistry

Filename: theory-and-applications-of-computational-chemistry.pdf
ISBN: 9780080456249
Release Date: 2011-10-13
Number of pages: 1336
Author: Clifford Dykstra
Publisher: Elsevier

Download and read online Theory and Applications of Computational Chemistry in PDF and EPUB 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


Computational Methods in Physics Chemistry and Biology

Filename: computational-methods-in-physics-chemistry-and-biology.pdf
ISBN: 047149562X
Release Date: 2001-11-28
Number of pages: 201
Author: Paul Harrison
Publisher: John Wiley & Sons

Download and read online Computational Methods in Physics Chemistry and Biology in PDF and EPUB Providing an accessible introduction to a range of modern computational techniques, this book is perfect for anyone with only a limited knowledge of physics. It leads readers through a series of examples, problems, and practical-based tasks covering the basics to more complex ideas and techniques. The focus is placed on the dynamic area of modern physics, helping readers understand the power and uses of computational physics. * Leads the reader from a basic introduction to more sophisticated techniques * Provides the skill-building exercises necessary to tackle more complex problems * Applies essential techniques to a wide range of key problems


Computational Chemistry

Filename: computational-chemistry.pdf
ISBN: 9780471458432
Release Date: 2004-04-07
Number of pages: 408
Author: David Young
Publisher: John Wiley & Sons

Download and read online Computational Chemistry in PDF and EPUB A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics in computational chemistry. Focuses on when and how to apply different computational techniques. Addresses computational chemistry connections to biochemical systems and polymers. Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques. Describes how the choice of methods of software affects requirements for computer memory and processing time.


Molecular Modeling of Geochemical Reactions

Filename: molecular-modeling-of-geochemical-reactions.pdf
ISBN: 9781118845165
Release Date: 2016-07-22
Number of pages: 440
Author: James D. Kubicki
Publisher: John Wiley & Sons

Download and read online Molecular Modeling of Geochemical Reactions in PDF and EPUB Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.


Mathematical Challenges from Theoretical Computational Chemistry

Filename: mathematical-challenges-from-theoretical-computational-chemistry.pdf
ISBN: NAP:12877
Release Date: 1995-03-29
Number of pages: 131
Author:
Publisher: National Academies

Download and read online Mathematical Challenges from Theoretical Computational Chemistry in PDF and EPUB 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.


Oversexed and underfucked

Filename: oversexed-and-underfucked.pdf
ISBN: 9783531928654
Release Date: 2011-03-29
Number of pages: 272
Author: Iris Osswald-Rinner
Publisher: Springer-Verlag

Download and read online Oversexed and underfucked in PDF and EPUB Oversexed and underfucked! Diese sicherlich pointiert formulierte und auch provozierende Diagnose über den gegenwärtigen Zustand des ‚sexuellen Begehrens’ unterstellt, dass die Lust der Geschlechter aufeinander heute weitgehend abhanden gekommen sei und dass die vermeintliche, ganz wesentlich durch die Medien getragene, Übersexualisierung daran einen erheblichen Anteil habe. Und sie impliziert, dass ‚wir’ alle wissen (wollen), was guter Sex ist. Entlang dieser Leitnahmen geht die vorliegende Arbeit der gesellschaftlichen Konstruktion der Lust auf den Grund. Sie analysiert die Ideen einer ‚gelingenden Sexualität’ aus der Sicht der Wissenschaft ebenso wie das Rezeptwissen erfolgreicher Sexualratgeber von 1950 bis heute. Die aus diesen Quellen ‚rekonstruierten’ sexuellen Skripte (Dornröschen-Skript, Ken&Barbie-Skript, Adam&Eva-Skript und Ich&Ich-Skript) weisen – insgesamt betrachtet – eine typische Entwicklungslinie auf, die von der Darstellung des Geschlechtsverkehrs als Drama im Dornröschen-Skript bis hin zur als Porncast inszenierten Selbstbefriedigung im Ich&Ich-Skript führt. Der Begriff ‚underfucked’ zeigt somit nicht einen Mangel an Geschlechtsverkehr an, sondern beschreibt vielmehr seinen fortschreitenden ‚sozialen Tod’.


Computational Chemistry and Molecular Modeling

Filename: computational-chemistry-and-molecular-modeling.pdf
ISBN: 9783540773023
Release Date: 2008-06-13
Number of pages: 398
Author: K. I. Ramachandran
Publisher: Springer Science & Business Media

Download and read online Computational Chemistry and Molecular Modeling in PDF and EPUB The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.


Computational Organic Chemistry

Filename: computational-organic-chemistry.pdf
ISBN: 0470148128
Release Date: 2007-07-27
Number of pages: 677
Author: Steven M. Bachrach
Publisher: John Wiley & Sons

Download and read online Computational Organic Chemistry in PDF and EPUB