Introduction to Computational Chemistry

Author: Frank Jensen

Publisher: John Wiley & Sons

ISBN: 0470058048

Category: Science

Page: 624

View: 6178

Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.

Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author: Errol G. Lewars

Publisher: Springer Science & Business Media

ISBN: 9048138604

Category: Science

Page: 664

View: 1910

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "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 Hueckel 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.

Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics

Author: Errol Lewars

Publisher: Springer Science & Business Media

ISBN: 9781402074226

Category: Science

Page: 471

View: 4670

This work provides an overview of computational chemistry, explaining the basic underlying theory at a meaningful level that is not beyond beginners. The large number of references should make this book useful not only to undergraduates but also to graduate students and researchers.

Computational Chemistry

An Introduction to Numerical Analysis

Author: Anthony C. Norris

Publisher: John Wiley & Sons

ISBN: 9780471279495

Category: Science

Page: 454

View: 7691

Essentials of Computational Chemistry

Theories and Models

Author: Christopher J. Cramer

Publisher: John Wiley & Sons

ISBN: 1118712277

Category: Science

Page: 624

View: 4633

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

Author: Joshua Schrier

Publisher: University Science Books

ISBN: 9781938787904

Category: Science

Page: 520

View: 8535

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.

Numerische Simulation in der Moleküldynamik

Numerik, Algorithmen, Parallelisierung, Anwendungen

Author: Michael Griebel,Stephan Knapek,Gerhard Zumbusch,Attila Caglar

Publisher: Springer-Verlag

ISBN: 364218779X

Category: Mathematics

Page: 480

View: 869

Das Buch behandelt Methoden des wissenschaftlichen Rechnens in der Moleküldynamik, einem Bereich, der in vielen Anwendungen der Chemie, der Biowissenschaften, der Materialwissenschaften, insbesondere der Nanotechnologie, sowie der Astrophysik eine wichtige Rolle spielt. Es führt in die wichtigsten Simulationstechniken zur numerischen Behandlung der Newtonschen Bewegungsgleichungen ein. Der Schwerpunkt liegt hierbei auf der schnellen Auswertung kurz- und langreichweitiger Kräfte mittels Linked Cell-, P$/\3$M-, Baum- und Multipol-Verfahren, sowie deren paralleler Implementierung und Lastbalancierung auf Rechensystemen mit verteiltem Speicher. Die einzelnen Kapitel beinhalten darüberhinaus detailierte Hinweise, um die Verfahren Schritt für Schritt in ein Programmpaket umzusetzen. In zahlreichen farbigen Abbildungen werden Simulationsergebnisse für eine Reihe von Anwendungen präsentiert.

Theory and Applications of Computational Chemistry

The First Forty Years

Author: Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria

Publisher: Elsevier

ISBN: 0080456243

Category: Science

Page: 1336

View: 599

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: Claude Cohen-Tannoudji,Bernard Diu,Franck Laloë

Publisher: Walter de Gruyter

ISBN: 9783110193244

Category: Science

Page: 739

View: 6188

Die Übersetzung des bekannten französischen Lehrbuchs führt Studierende der Physik in die Quantenmechanik ein. Es erscheint nun bereits in dritter Auflage. Jedes Kapitel besteht aus zwei Teilen. Im ersten Teil werden die grundlegenden Postulate und Begriffe vorgestellt, im zweiten wird anhand zahlreicher Anwendungen der Umgang mit dem quantenmechanischen Grundwissen vermittelt. Das Werk ist Lehr- und Übungsbuch zugleich und auch in der Berufspraxis als Nachschlagewerk einsetzbar. Übersetzung des bekannten und zeitlosen Werkes des Nobelpreisträgers Cohen-Tannoudji und seiner Co-Autoren. Einzigartiges Konzept der zweigeteilten Kapitel mit den grundlegenden Begriffen im ersten Teil sowie Aufgaben und physikalischen Anwendungen im zweiten Teil.

Computational Chemistry

A Practical Guide for Applying Techniques to Real World Problems

Author: David Young

Publisher: John Wiley & Sons

ISBN: 0471458430

Category: Science

Page: 408

View: 8449

A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.

Introduction to Computational Mass Transfer

With Applications to Chemical Engineering

Author: Kuo-Tsung Yu,Xigang Yuan

Publisher: Springer

ISBN: 9811024987

Category: Science

Page: 417

View: 5174

This book offers an easy-to-understand introduction to the computational mass transfer (CMT) method. On the basis of the contents of the first edition, this new edition is characterized by the following additional materials. It describes the successful application of this method to the simulation of the mass transfer process in a fluidized bed, as well as recent investigations and computing methods for predictions for the multi-component mass transfer process. It also demonstrates the general issues concerning computational methods for simulating the mass transfer of the rising bubble process. This new edition has been reorganized by moving the preparatory materials for Computational Fluid Dynamics (CFD) and Computational Heat Transfer into appendices, additions of new chapters, and including three new appendices on, respectively, generalized representation of the two-equation model for the CMT, derivation of the equilibrium distribution function in the lattice-Boltzmann method, and derivation of the Navier-Stokes equation using the lattice-Boltzmann model. This book is a valuable resource for researchers and graduate students in the fields of computational methodologies for the numerical simulation of fluid dynamics, mass and/or heat transfer involved in separation processes (distillation, absorption, extraction, adsorption etc.), chemical/biochemical reactions, and other related processes.

Computational Chemistry

Author: Jeremy Harvey

Publisher: N.A

ISBN: 9780198755500


Page: 160

View: 9583

The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study orresearch.Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through thebasic principles before showing a variety of ways in which computational chemistry is applied in practice to study real molecules, all illustrated by frequent examples.

Elementare Wellenmechanik

Mit Anwendungen auf die Quantenchemie

Author: Walter Heitler

Publisher: Springer-Verlag

ISBN: 3663023907

Category: Juvenile Nonfiction

Page: 148

View: 789

Quantum Chemistry Aided Design of Organic Polymers

An Introduction to the Quantum Chemistry of Polymers and Its Applications

Author: Jean-Marie André,Joseph Delhalle,Jean-Luc Brédas

Publisher: World Scientific

ISBN: 9814507229


Page: 392

View: 2378

This book is intended for those who are interested in understanding the electronic structure and properties of polymers. The scope of the book is to provide the non-specialist reader with a comprehensive and unified description: (i) of quantum mechanical methods, mainly originating from quantum chemistry, to calculate the electronic properties of polymers, (ii) of their use for interpreting and predicting results in fields where the electronic structure is playing an important role, like the electrical conductivity and the non linear optical properties of conjugated polymers. It will also serve as a reference book to lecture graduate students on the electronic structure of polymers or more generally of quasi-one dimensional materials. In this framework, it is worth stressing that the quantum theory of polymers bridges the gap between chemistry and physics. Since no book of this kind involving a strong interaction between theoretical and experimental concepts is available at the moment, it will also meet a need for a timely monograph in a field of important and fast growing interest. Contents:The Band Theory of PolymersThe Computational Machinery of Band Theory of PolymersQuantum Approach to Electrical Conduction Phenomena in Conjugated Organic PolymersQuantum Chemistry Aided Design of Chains for Optoelectronics Readership: Theoretical chemists, physicists, materials scientists, solid state physicists, condensed matter physicists and physical chemists. Keywords:Quantum Chemistry;Polymers;Ab Initio Calculations;Novel Materials;Conducting Polymers;Semiconducting Polymers;Nonlinear Optics;Electron Spectroscopy;Organic Solid State;Electronic Structure of Polymers;Conjugated Polymers;Ab Initio Methods;Semiempirical Methods;Band Structure Calculations;Valence Effective Hamiltonian MethodReview: “… offers a good review of quantum mechanics as applied to the study of the electronic and optical properties of polymers … the discussions are clear and concise and easily understood. As high-performance computers become more available, calculations of the type described in this book will become an integral part of advanced materials research.” American Scientist

Chemistry with computation

an introduction to SPARTAN

Author: Warren J. Hehre,W. Wayne Huang

Publisher: N.A

ISBN: 9780964349520

Category: Science

Page: 105

View: 6044

Molecular Electromagnetism: A Computational Chemistry Approach

Author: Stephan P. A. Sauer

Publisher: OUP Oxford

ISBN: 0191621005

Category: Science

Page: 320

View: 6548

This is a textbook on the theory and calculation of molecular electromagnetic and spectroscopic properties designed for a one-semester course with lectures and exercise classes. The idea of the book is to provide thorough background knowledge for the calculation of electromagnetic and spectroscopic properties of molecules with modern quantum chemical software packages. The book covers the derivation of the molecular Hamiltonian in the presence of electromagnetic fields, and of time-independent and time-dependent perturbation theory in the form of response theory. It defines many molecular properties and spectral parameters and gives an introduction to modern computational chemistry methods.

Computational Inorganic and Bioinorganic Chemistry

Author: Edward I. Solomon,Robert A. Scott,R. Bruce King

Publisher: John Wiley & Sons

ISBN: 111861724X

Category: Science

Page: 616

View: 4264

Over the past several decades there have been major advances in ourability to computationally evaluate the electronic structure ofinorganic molecules, particularly transition metal systems. Thisadvancement is due to the Moore’s Law increase in computingpower as well as the impact of density functional theory (DFT) andits implementation in commercial and freeware programs for quantumchemical calculations. Improved pure and hybrid density functionalsare allowing DFT calculations with accuracy comparable tohigh-level Hartree-Fock treatments, and the results of thesecalculations can now be evaluated by experiment. When calculations are correlated to, and supported by,experimental data they can provide fundamental insight intoelectronic structure and its contributions to physical propertiesand chemical reactivity. This interplay continues to expand andcontributes to both improved value of experimental results andimproved accuracy of computational predictions. The purpose of this EIC Book is to provide state-of-the-artpresentations of quantum mechanical and related methods and theirapplications, written by many of the leaders in the field. Part 1of this volume focuses on methods, their background andimplementation, and their use in describing bonding properties,energies, transition states and spectroscopic features. Part 2focuses on applications in bioinorganic chemistry and Part 3discusses inorganic chemistry, where electronic structurecalculations have already had a major impact. This addition to theEIC Book series is of significant value to both experimentalistsand theoreticians, and we anticipate that it will stimulate bothfurther development of the methodology and its applications in themany interdisciplinary fields that comprise modern inorganic andbioinorganic chemistry. This volume is also available as part of Encyclopedia ofInorganic Chemistry, 5 Volume Set. This set combines all volumes published as EIC Books from 2007to 2010, representing areas of key developments in the field ofinorganic chemistry published in the Encyclopedia of InorganicChemistry. ahref=""Findout more/a.