Quantum and theoretical chemistry Books
Springer Energy and Entropy Equilibrium to Stationary States
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£64.99
Springer The Pleasures of Probability
Book Synopsis1: Cars, Goats, and Sample Spaces. 2: How to Count: Birthdays andLotteries. 3: Conditional Probability: From Kings to Prisoners. 4: TheFormula of Thomas Bayes and Other Matters. 5: The Idea ofIndependence, with Applications. 6: A Little Bit About Games. 7:Random Variables, Expectations, and More About Games. 8: BaseballCards, The Law of Large Numbers, and Bad News for Gamblers. 9: FromTraffic to Chocolate Chip Cookies with the Poisson Distribution. 10:The Desperate Case of the Gambler's Ruin. 11: Breaking Sticks, TossingNeedles, and More: Probability on Continuous Sample Spaces. 12: NormalDistribution, and Order from Diversity via the Central Limit Theorem.13: Random Numbers: What They Are and How to Use Them. 14: Computersand Probability. 15: Statistics: Applying Probability to MakeDecisions. 16: Roaming the Number Line with a Markov Chain:Dependence. 17: The Brownian Motion, and Other Processes in ContinuousTime.Table of Contents1 Cars, Goats, and Sample Spaces.- 1.1 Getting your goat.- 1.2 Nutshell history and philosophy lesson.- 1.3 Let those dice roll. Sample spaces.- 1.4 Discrete sample spaces. Probability distributions and spaces.- 1.5 The car-goat problem solved.- 1.6 Exercises for Chapter 1.- 2 How to Count: Birthdays and Lotteries.- 2.1 Counting your birthdays.- 2.2 Following your dreams in Lottoland.- 2.3 Exercises for Chapter 2.- 3 Conditional Probability: From Kings to Prisoners.- 3.1 Some probability rules. Conditional Probability.- 3.2 Does the king have a sister?.- 3.3 The prisoner’s dilemma.- 3.4 All about urns.- 3.5 Exercises for Chapter 3.- 4. The Formula of Thomas Bayes and Other Matters.- 4.1 On blood tests and Bayes’s formula.- 4.2 An urn problem.- 4.3 Laplace’s law of succession.- 4.4 Subjective probability.- 4.5 Questions of paternity.- 4.6 Exercises for Chapter 4.- 5 The Idea of Independence, with Applications.- 5.1 Independence of events.- 5.2 Waiting for the first head to show.- 5.3 On the likelihood of alien life.- 5.4 The monkey at the typewriter.- 5.5 Rare events do occur.- 5.6 Rare versus extraordinary events.- 5.7 Exercises for Chapter 5.- 6 A Little Bit About Games.- 6.1 The problem of points.- 6.2 Craps.- 6.3 Roulette.- 6.4 What are the odds?.- 6.5 Exercises for Chapter 6.- 7 Random Variables, Expectations, and More About Games.- 7.1 Random variables.- 7.2 The binomial random variable.- 7.3 The game of chuck-a-luck and de Méré’s problem of dice.- 7.4 The expectation of a random variable.- 7.5 Fair and unfair games.- 7.6 Gambling systems.- 7.7 Administering a blood test.- 7.8 Exercises for Chapter 7.- 8 Baseball Cards, The Law of Large Numbers, and Bad News for Gamblers.- 8.1 The coupon collector’s problem.- 8.2 Indicator variables and the expectation of a binomial variable.- 8.3 Independent random variables.- 8.4 The coupon collector’s problem solved.- 8.5 The Law of Large Numbers.- 8.6 The Law of Large Numbers and gambling.- 8.7 A gambler’s fallacy.- 8.8 The variance of a random variable.- 8.8.1 Appendix.- 8.8.2 The variance of the sum of independent random variables.- 8.8.3 The variance ofSn/n.- 8.9 Exercises for Chapter 8.- 9 From Traffic to Chocolate Chip Cookies with the Poisson Distribution.- 9.1 A traffic problem.- 9.2 The Poisson as an approximation to the binomial.- 9.3 Applications of the Poisson distribution.- 9.4 The Poisson process.- 9.5 Exercises for Chapter 9.- 10 The Desperate Case of the Gambler’s Ruin.- 10.1 Let’s go for a random walk.- 10.2 The gambler’s ruin problem.- 10.3 Bold play or timid play?.- 10.4 Exercises for Chapter 10.- 11 Breaking Sticks, Tossing Needles, and More: Probability on Continuous Sample Spaces.- 11.1 Choosing a number at random from an interval.- 11.2 Bus stop.- 11.3 The expectation of a continuous random variable.- 11.4 Normal numbers.- 11.5 Bertrand’s paradox.- 11.6 When do we have a triangle?.- 11.7 Buffon’s needle problem.- 11.8 Exercises for Chapter 11.- 12 Normal Distributions, and Order from Diversity via the Central Limit Theorem.- 12.1 Making sense of some data.- 12.2 The normal distributions.- 12.3 Some pleasant properties of normal distributions.- 12.4 The Central Limit Theorem.- 12.5 How many heads did you get?.- 12.6 Why so many quantities may be approximately normal.- 12.7 Exercises for Chapter 12.- 13 Random Numbers: What They Are and How to Use Them.- 13.1 What are random numbers?.- 13.2 When are digits random? Statistical randomness.- 13.3 Pseudo-random numbers.- 13.4 Random sequences arising from decimal expansions.- 13.5 The use of random numbers.- 13.6 The 1970 draft lottery.- 13.7 Exercises for Chapter 13.- 14 Computers and Probability.- 14.1 A little bit about computers.- 14.2 Frequency of zeros in a random sequence.- 14.3 Simulation of tossing a coin.- 14.4 Simulation of rolling a pair of dice.- 14.5 Simulation of the Buffon needle tosses.- 14.6 Monte Carlo estimate of ? using bombardment of a circle.- 14.7 Monte Carlo estimate for the broken stick problem.- 14.8 Monte Carlo estimate of a binomial probability.- 14.9 Monte Carlo estimate of the probability of winning at craps.- 14.10 Monte Carlo estimate of the gambler’s ruin probability.- 14.11 Constructing approximately normal random variables.- 14.12 Exercises for Chapter 14.- 15 Statistics: Applying Probability to Make Decisions.- 15.1 What statistics does.- 15.2 Lying with statistics?.- 15.3 Deciding between two probabilities.- 15.4 More complicated decisions.- 15.5 How many fish in the lake, and other problems of estimation.- 15.6 Polls and confidence intervals.- 15.7 Random sampling.- 15.8 Some concluding remarks.- 15.9 Exercises for Chapter 15.- 16 Roaming the Number Line with a Markov Chain: Dependence.- 16.1 A picnic in Alphaville?.- 16.2 One-dimensional random walks.- 16.3 The probability of ever returning “home”.- 16.4 About the gambler recouping her losses.- 16.5 The dying out of family names.- 16.6 The number of parties waiting for a taxi.- 16.7 Stationary distributions.- 16.8 Applications to genetics.- 16.9 Exercises for Chapter 16.- 17 The Brownian Motion, and Other Processes in Continuous Time.- 17.1 Processes in continuous time.- 17.2 A few computations for the Poisson process.- 17.3 The Brownian motion process.- 17.4 A few computations for Brownian motion.- 17.5 Brownian motion as a limit of random walks.- 17.6 Exercises for Chapter 17.- Answers to Exercises.
£44.99
Springer Mathematical Approaches to Biomolecular Structure and Dynamics
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£85.49
Springer New York Mathematical Methods Using Mathematica For Students of Physics and Related Fields Undergraduate Texts in Contemporary Physics by Hassani Sadri 2003 Paperback
Book SynopsisIntended as a companion for textbooks in mathematical methods for science and engineering, this book presents a large number of numerical topics and exercises together with discussions of methods for solving such problems using Mathematica(R).Trade ReviewFrom the reviews:"From a stylistic perspective the book strikes a comfortable balance between explanation and example which makes it easy to dip into and attractive to work through. For the eager reader there is always the promise of an interesting result after half an hour of labour. … The target audience of this book is likely to be a Physics undergraduate finishing his or her first year of study." (Dr. E. J. Grace, Contemporary Physics, Vol. 45 (2), 2004)"Initially this book has been designed as a companion to the undergraduate textbook ‘Mathematical methods’ … and later on developed into a self-contained introduction to the use of computer algebra system (CAS) Mathematica tailored specifically for undergraduate students in physics and related fields. … The book is written in a transparent manner and does not require any prior knowledge of physics for mastering computational techniques. … thanks to a massive array of carefully selected and nicely explained examples from undergraduate physics." (Yuri V. Rogovchenko, Zentralblatt MATH, Vol. 1028, 2004)"This book is intended to be a companion for textbooks in mathematical methods for undergraduate science and engineering students. It presents a number of numerical topics and exercises together with discussions of methods needed for solving problems with Mathematica. … In conclusion, this very well produced and illustrated book is heartily recommended … ." (André Hautot, Gary J. Long, Physicalia, Vol. 26 (1), 2004)Table of ContentsMathematica in a Nutshell / Vectors and Matrices in Mathematica / Integration / Infinite Series and Finite Sums / Numerical Solutions of ODE's: Theory / Numerical Solutions of ODE's: Examples Using Mathematica
£44.99
Springer Mathematical Problems from Combustion Theory
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£44.99
Springer Spectral and Scattering Theory for Wave Propagation in Perturbed Stratified Media
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£85.49
Springer Mathematics of Multiscale Materials
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£85.49
Springer Spectroscopic and Computational Studies of Supramolecular Systems 4 Topics in Inclusion Science
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£123.49
Springer Recent Experimental and Computational Advances in Molecular Spectroscopy Proceedings of the NATO Advanced Study Institute on Molecular Spectroscopy 11 1992 406 Nato Science Series C
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£237.49
Springer Numerical Grid Methods and Their Application to Schrdingers Equation Proceedings of the NATO Advanced Research Workshop on Grid Methods in Atomic 3 1992 412 Nato Science Series C
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£170.99
Springer Conceptual Trends in Quantum Chemistry
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£86.62
Springer Computational Approaches in Supramolecular Chemistry Proceedings of the NATO Advanced Research Workshop The BischenbergNear Strasbourg France September 15 1993 426 Nato Science Series C
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£237.49
Springer IllPosed Problems Theory and Applications 301 Mathematics and Its Applications
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£78.89
Springer Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
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£143.62
Springer Structure and Dynamics of Atoms and Molecules
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£109.72
Springer Free Radicals in Biology and Environment Proceedings of the NATO Advanced Research Workshop Bardolino Italy 2126June 1996 27 Nato Science Partnership Subseries 3
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£170.99
Springer Structurebased Drug Design Experimental and Computational Approaches Proceedings of the NATO Advanced Study Institute on Experimental and May 119 1996 NATO Science Series E 352
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£123.49
Springer Molecular Diversity in Drug Design
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£85.49
Springer Electron Spin and Momentum Densities and Chemical Reactivity 21 Understanding Chemical Reactivity
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£123.49
Springer The Theory of Classes of Groups 505 Mathematics and Its Applications
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£44.99
OUP USA Pioneers of Quantum Chemistry 1122 ACS Symposium Series
Book SynopsisDiscusses the early history of quantum chemistry, stemming from 241st ACS National Meeting in Anaheim, California.
£154.38
Packt Publishing Limited Quantum Chemistry and Computing for the Curious: Illustrated with Python and Qiskit® code
Book SynopsisAcquire knowledge of quantum chemistry concepts, the postulates of quantum mechanics, and the foundations of quantum computing, and execute illustrations made with Python code, Qiskit, and open-source quantum chemistry packagesKey Features Be at the forefront of a quest for increased accuracy in chemistry applications and computing Get familiar with some open source quantum chemistry packages to run your own experiments Develop awareness of computational chemistry problems by using postulates of quantum mechanics Book DescriptionExplore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you'll relate these concepts to quantum information theory and computation. We build a framework of computational tools that lead you through traditional computational methods and straight to the forefront of exciting opportunities. These opportunities will rely on achieving next-generation accuracy by going further than the standard approximations such as beyond Born-Oppenheimer calculations.Discover how leveraging quantum chemistry and computing is a key enabler for overcoming major challenges in the broader chemical industry. The skills that you will learn can be utilized to solve new-age business needs that specifically hinge on quantum chemistryWhat you will learn Understand mathematical properties of the building blocks of matter Run through the principles of quantum mechanics with illustrations Design quantum gate circuit computations Program in open-source chemistry software packages such as Qiskit® Execute state-of-the-art-chemistry calculations and simulations Run companion Jupyter notebooks on the cloud with just a web browser Explain standard approximations in chemical simulations Who this book is forProfessionals interested in chemistry and computer science at the early stages of learning, or interested in a career of quantum computational chemistry and quantum computing, including advanced high school and college students. Helpful to have high school level chemistry, mathematics (algebra), and programming. An introductory level of understanding Python is sufficient to read the code presented to illustrate quantum chemistry and computingTable of ContentsTable of Contents Introduction Postulates of quantum mechanics Quantum circuit model of computation Molecular Hamiltonians Variational Quantum Eigensolver (VQE) algorithm Beyond Born-Oppenheimer Conclusion References Glossary
£34.19
Springer Nature Switzerland AG Practical Geochemistry
Book SynopsisThis book is a marked departure from typical introductory geochemistry books available: It provides a simple, straightforward, applied, and down-to-earth no-nonsense introduction to geochemistry. It is for the undergraduate students who are introduced to the subject for the first time, but also for practicing geologists who do not need the heavy-duty theory, but some clear, simple, and useful practical tips and pointers.This book, written from the point of view of a practicing geologist, introduces the fundamental and most relevant principles of geochemistry, explaining them whenever possible in plain terms. Crucially, this textbook covers – in a single volume! – practical and useful topics that other introductory geochemistry books ignore, such as sampling and sample treatment, analytical geochemistry, data treatment and geostatistics, classification and discrimination diagrams, geochemical exploration, and environmental geochemistry. The main strengths of this book are the breadth of useful and practical topics, the straightforward and approachable way in which it is written, the numerous real-world and specific geological examples, and the exercises and review questions (using real-world data and providing on-line answers). It is therefore easily understood by the beginner geochemist or any geologist who desires to use geochemistry in their daily work.Table of Contents1. The elements.- Nucleosynthesis.- Characteristics.- Isotopes.- Behaviour.- Substitutions.- 2. Analytical techniques.- Whole rock.- Microbeam.- Isotopes.- Data treatment and statistics.- 3. Applications.- Chemical composition of the Earth.- Lithogeochemistry and rock classification.- Geodynamic setting.- Alterations and metamorphism.- Mineral exploration.
£44.99
Springer Nature Switzerland AG Stereochemistry of Organic Compounds
Book SynopsisThis textbook provides a simple approach to understand the various complex aspects of stereochemistry. It deals with basic static stereochemistry and gives an overview of the different isomeric forms and nomenclatures. With simple writing style and many examples, this book covers the topics such as stereochemistry of hydrocarbons, alkenes, cycloalkenes, optically active compounds, trivalent carbon, fused, bridged and caged rings and related compounds. This textbook also covers the additional topics such as optical rotatory dispersion and circular dichroism, steroechemistry of elimination reactions, substitution reactions, rearrangement reactions and pericyclic reactions. The book includes pedagogical features like end-of-chapter problems and key concepts to help students in self-learning. The textbook is extremely useful for the senior undergraduate and postgraduate students pursuing course in chemistry, especially organic chemistry. Besides, this book will also be a useful reference book for professionals working in various chemical industries, biotechnology, bioscience and pharmacy.Table of Contents1. Introduction 2.- Stereochemistry of Organic Compounds Containing Carbon- Carbon Single Bonds (Hydrocarbons) 3.- Stereochemistry of Organic Alicyclic Compounds Containing Carbon-Carbon Double Bonds (Alkenes and Cycloalkenes) 4.- Stereochemistry of Organic Compounds containing Asymmetric Carbon 5.- Symmetry Elements 6.- Stereochemistry of Optically Active Compounds having no Asymmetric Carbon Atoms 7.- Stereochemistry of Trivalent Carbon 8.- Stereochemistry of Fused, Bridged and Caged Rings and Related Compounds 9.- Optical Rotatory Dispersion and Circular Dichroism 10.- Stereochemistry of Addition Reactions 11.- Stereochemistry of Elimination Reactions 12.- Stereochemistry of Substitution Reactions 13.- Stereochemistry of Rearrangement Reactions 14.- Stereochemistry of Pericyclic Reactions 15.- Stereochemistry of Some Compound Containing Heteroatoms 16.- Stereochemistry of Some Heterocyclic Compounds 17.- Stereochemistry of Some Biomolecules 18.- Stereoselective Synthesis 19.- Enantioselective– Stereoselective Organic Reactions.
£59.99
Springer Statistical Field Theory of IonMolecular Fluids
Book SynopsisMathematical Introduction.- Statistical Field Theory of Simple Fluids.- Self-consistent Field Theory of Ionic Fluids. Canonical Ensemble Formulation.- Self-consistent Field Theory of Ionic Fluids. Grand Canonical Ensemble Formulation.- Nonlocal Statistical Theory of Solutions of Multipolar Molecules.- Further Developments in Modified Poisson-Boltzmann Equations Accounting for Ionic Specificity.
£169.99
Springer Nonequilibrium and Irreversibility
Book SynopsisEquilibrium.- Stationary Nonequilibrium.- Discrete phase space.- Fluctuations.- Applications.- Historical comments.- Appendices.- References.- Index.
£104.49
Springer Nature Switzerland AG Global Trends in Health Technology and Management II
£142.49
De Gruyter Sonochemistry: Fundamentals and Evolution
Book SynopsisIn the 1980’s sonochemistry was considered to be a rather restricted branch of chemistry mainly involving the ways in which ultrasound could improve synthetic procedures, predominantly in heterogeneous systems and particularly for organometallic reactions. This volume traces the evolution of sonochemistry from a century ago when the effects of acoustic cavitation were first reported almost as a scientific curiosity, through the 1980’s to the present. It describes the ways in which scientific interest grew rapidly during the 1990’s with the formation of the European Society of Sonochemistry in 1990 and the launch of a new journal Ultrasonics Sonochemistry in 1994. It also includes two chapters relating to the evolution of the subject as seen through the particular experiences of the authors Tim Mason and Mircea Vinatoru, both pioneers of sonochemistry. One chapter is devoted to the ultrasonically assisted extraction (UAE) of chemicals from plant material. This also illustrates the different ways in which sonochemical technologies can be applied in both batch and flow systems leading to the development of large-scale processing. The other chapter relating to environmental protection shows the wide range of applications of sonochemistry in this important field for both biological and chemical decontamination.
£64.60
De Gruyter Quantum Chemistry: An Introduction
Book SynopsisThis textbook introduces the reader to quantum theory and quantum chemistry. The textbook is meant for 2nd – 3rd year bachelor students of chemistry or physics, but also for students of related disciplines like materials science, pharmacy, and bioinformatics. At first, quantum theory is introduced, starting with experimental results that made it inevitable to go beyond classical physics. Subsequently, the Schrödinger equation is discussed in some detail. Some few examples for which the Schrödinger equation can be solved exactly are treated with special emphasis on relating the results to real systems and interpreting the mathematical results in terms of experimental observations. Ultimately, approximate methods are presented that are used when applying quantum theory in the field of quantum chemistry for the study of real systems like atoms, molecules, and crystals. Both the foundations for the different methods and a broader range of examples of their applications are presented. The textbook assumes no prior knowledge in quantum theory. Moreover, special emphasis is put on interpreting the mathematical results and less on an exact mathematical derivations of those. Finally, each chapter closes with a number of questions and exercises that help in focusing on the main results of the chapter. Many of the exercises include answers.
£65.55
De Gruyter Sonochemistry: Applications and Developments
Book SynopsisIn the 1980’s sonochemistry was considered to be a rather restricted branch of chemistry involving the ways in which ultrasound could improve synthetic procedures, predominantly in heterogeneous systems and particularly for organometallic reactions. Within a few years the subject began to expand into other disciplines including food technology, environmental protection and the extraction of natural materials. Scientific interest grew and led to the formation of the European Society of Sonochemistry in 1990 and the launch of a new journal Ultrasonics Sonochemistry in 1994. The subject continues to develop as an exciting and multi-disciplinary science with the participation of not only chemists but also physicists, engineers and biologists. The resulting cross-fertilisation of ideas has led to the rapid growth of interdisciplinary research and provided an ideal way for young researchers to expand their knowledge and appreciation of the ways in which different sciences can interact. It expands scientific knowledge through an opening of the closed doors that sometimes restrict the more specialist sciences. The journey of exploration in sonochemistry and its expansion into new fields of science and engineering is recounted in "Sonochemistry Evolution and Expansion" written by two pioneers in the field. It is unlike other texts about sonochemistry in that it follows the chronological developments in several very different applications of sonochemistry through the research experiences of the two authors Tim Mason and Mircea Vinatoru. Designed for chemists and chemical engineers Written by two experts and practitioners in the subject Volume 1 covers the historical background and evolution of sonochemistry Volume 2 explains the wider applications and expansion of the subject VOLUME 2 Applications and Developments Volume 2 contains six chapters which detail the developments of sonochemistry in fields which continue to attract considerable research and development interest from academia and industry. The topics range from the important developments in chemical synthesis through food technology and materials processing to therapeutic ultrasound. The authors have made contributions to all of these and so the content is written in a way which should be understandable to readers whose expertise may not necessarily be in the individual topic. Each of the applications and developments described help to illustrate not only the diverse nature of sonochemistry but also the unifying theme of the effects of acoustic cavitation on a wide range of procedures.
£66.50
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Patterns and Interfaces in Dissipative Dynamics
Book SynopsisSpontaneous pattern formation in nonlinear dissipative systems far from equilibrium occurs in a variety of settings in nature and technology, and has applications ranging from nonlinear optics through solid and fluid mechanics, physical chemistry and chemical engineering to biology. This book explores the forefront of current research, describing in-depth the analytical methods that elucidate the complex evolution of nonlinear dissipative systems.Trade ReviewFrom the reviews: "This book presents thorough descriptions of analytical methods divulging the complex evolution of nonlinear dissipative systems, and introduces the reader to the forefront of current research. … This book addresses graduate students and non-specialists from the many related areas of applied mathematics, physical chemistry, chemical engineering and biology, as well as the seasoned scientist in search of a modern source of reference." (Ömer Kavaklioglu, Zentralblatt MATH, Vol. 1098 (24), 2006) "This substantial monograph summarizes a broad selection of results concerning the dynamics of model nonlinear dissipative partial differential equations. … The layout and figures are generally very clear and the material is well-organised. … Overall I recommend this book as a very useful reference and guide to the literature. It will undoubtedly be of use to those working in very different areas of nonlinear science." (Jonathan Dawes, Fluid Mechanics, Vol. 584, 2007) "The book begins with a brief overview of dynamical systems theory, which is helpful for understanding the bulk of the book. … In summary, this book is a clear and comprehensive review of this interesting area of pattern formation, and usefully complements existing texts. It is particularly useful as a reference to the development of the theory of stability of fronts and defects." (Alastair M. Rucklidge, Mathematical Reviews, Issue 2008 f)Table of ContentsDynamics, Stability and Bifurcations.- Fronts and Interfaces.- Systems with Separated Scales.- Amplitude Equations for Patterns.- Amplitude Equations for Waves.
£44.99
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Luminescent Materials
Book SynopsisEveryone starting work in this field is faced with the lack of basic books. Here, two renowned researchers introduce the reader to luminescence and its applications, describing the principles of the luminescence processes in a clear way and dealing not only with physics, but also with the chemistry of systems. Particular attention is paid to materials such as lamp phosphors, cathode-ray and X-ray phosphors, scintillators and many other applications.Table of Contents1 A General Introduction to Luminescent Materials.- 2 How Does a Luminescent Material Absorb Its Excitation Energy?.- 2.1 General Considerations.- 2.2 The Influence of the Host Lattice.- 2.3 The Energy Level Diagrams of Individual Ions.- 2.3.1 The Transition Metal Ions (dn).- 2.3.2 The Transition Metal Ions with d0 Configuration.- 2.3.3 The Rare Earth Ions (4fn).- 2.3.4 The Rare Earth Ions (4f-5d and Charge-Transfer Transitions)….- 2.3.5 Ions with s2 Configuration.- 2.3.6 Ions with d10 Configuration.- 2.3.7 Other Charge-Transfer Transitions.- 2.3.8 Color Centers.- 2.4 Host Lattice Absorption.- References.- 3 Radiative Return to the Ground State: Emission.- 3.1 Introduction.- 3.2 General Discussion of Emission from a Luminescent Center.- 3.3 Some Special Classes of Luminescent Centers.- 3.3.1 Exciton Emission from Alkali Halides.- 3.3.2 Rare Earth Ions (Line Emission).- 3.3.3 Rare Earth Ions (Band Emission).- 3.3.4 Transition Metal Ions.- 3.3.5d0 Complex Ions.- 3.3.6d10 Ions.- 3.3.7s2 Ions.- 3.3.8 The U6+ ion.- 3.3.9 Semiconductors.- 3.3.10 Cross-Luminescence.- 3.4 Afterglow.- 3.5 Thermoluminescence.- 3.6. Stimulated emission.- References.- 4 Nonradiative Transitions.- 4.1 Introduction.- 4.2 Nonradiative Transitions in an Isolated Luminescent Centre.- 4.2.1 The Weak-Coupling Case.- 4.2.2 The Intermediate- and Strong-Coupling Cases.- 4.3 Efficiency.- 4.4 Maximum Efficiency for High Energy Excitation [13].- 4.5 Photoionization and Electron-Transfer Quenching.- 4.6 Nonradiative Transitions in Semiconductors.- References.- 5 Energy Transfer.- 5.1 Introduction.- 5.2 Energy Transfer Between Unlike Luminescent Centers.- 5.3 Energy Transfer Between Identical Luminescent Centers.- 5.3.1 Weak-Coupling Scheme Ions.- 5.3.2 Intermediate-and strong-coupling scheme ions.- 5.4 Energy Transfer in Semiconductors.- References.- 6 Lamp Phosphors.- 6.1 Introduction.- 6.2 Luminescent Lighting [1–3].- 6.3 The Preparation of Lamp Phosphors.- 6.4 Photoluminescent Materials.- 6.4.1. Lamp Phosphors for Lighting.- 6.4.2 Phosphors for Other Lamp Applications.- 6.4.3 Phosphors for High-Pressure Mercury Vapour Lamps.- 6.4.4 Phosphors with Two-Photon Emission.- 6.5 Outlook.- References.- 7 Cathode-Ray Phosphors.- 7.1 Cathode-Ray Tubes: Principles and Display.- 7.2 Preparation of Cathode-Ray Phosphors.- 7.3 Cathode-Ray Phosphors.- 7.3.1 Some General Remarks.- 7.3.2 Phosphors for Black-and-White Television.- 7.3.3 Phosphors for Color Television.- 7.3.4 Phosphors for Projection Television.- 7.3.5 Other Cathode-Ray Phosphors.- 7.4 Outlook.- References.- 8 X-Ray Phosphors and Scintillators (Integrating Techniques).- 8.1 Introduction.- 8.1.1 X-Ray Absorption.- 8.1.2 The Conventional Intensifying Screen.- 8.1.3 The Photostimulable Storage Phosphor Screen.- 8.1.4 Computed Tomography.- 8.2 Preparation of X-ray Phosphors.- 8.2.1 Powder Screens.- 8.2.2 Ceramic Plates.- 8.2.3 Single Crystals.- 8.3 Materials.- 8.3.1 X-Ray Phosphors for Conventional Intensifying Screens.- 8.3.2 X-Ray Phosphors for Photostimulable Storage Screens.- 8.3.3 X-Ray Phosphors for Computed Tomography.- 8.4 Outlook.- References.- 9 X-Ray Phosphors and Scintillators (Counting Techniques).- 9.1 Introduction.- 9.2 The Interaction of Ionizing Radiation with Condensed Matter.- 9.3 Applications of Scintillator Crystals.- 9.4 Material Preparation (Crystal Growth).- 9.5 Scintillator Materials.- 9.5.1 Alkali Halides.- 9.5.2 Tungstates.- 9.5.3 Bi4Ge3O12 (BGO).- 9.5.4 Gd2SiO5: Ce3+ and Lu2SiO5: Ce3+.- 9.5.5 CeF3.- 9.5.6 Other Ce3+ Scintillators and Related Materials.- 9.5.7 BaF2 (Cross Luminescence; Particle Discrimination).- 9.5.8 Other Materials with Cross Luminescence.- 9.6 Outlook.- References.- 10 Other Applications.- 10.1 Upconversion: Processes and Materials.- 10.1.1 Upconversion Processes.- 10.1.2 Upconversion Materials.- 10.2 The Luminescent Ion as a Probe.- 10.3 Luminescence Immuno-Assay.- 10.3.1 Principle.- 10.3.2 Materials.- 10.4 Electroluminescence.- 10.4.1 Introduction.- 10.4.2 Light-Emitting Diodes and Semiconductor Lasers.- 10.4.3 High-Field Electroluminescence.- 10.5 Amplifiers and Lasers with Optical Fibers.- 10.6 Luminescence of Very Small Particles.- References.- Appendix 1. The Luminescence Literature.- Appendix 2. From Wavelength to Wavenumber and Some Other Conversions.- Appendix 3. Luminescence, Fluorescence, Phosphoresence.- Appendix 4. Plotting Emission Spectra.
£113.99
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Quantenmechanik (QM I): Eine Einführung
Book SynopsisDas bewährte Standardlehrbuch in umfassend überarbeiteter und ergänzter 7. Auflage mit zahlreichen neu gestalteten Abbildungen, neuen Kapiteln zur supersymmetrischen Quantenmechanik und Theorie des Messprozesses sowie über 100 Aufgaben. Neben den Grundlagen und vielen Anwendungen erörtert der Autor neue Aspekte der Quantentheorie und ihrer experimentellen Überprüfung. Die explizite Ausführung aller Zwischenrechnungen hilft Studierenden, Quantenmechanik schneller und leichter zu verstehen. Die optimale Vorbereitung auf "Quantenmechanik für Fortgeschrittene (QM II)" desselben Autors. Im Anhang: mathematische Hilfsmittel und ergänzende Formeln.Table of ContentsHistorische und experimentelle Grundlagen.- Wellenfunktion und Schrödinger-Gleichung.- Eindimensionale Probleme.- Unschärferelation.- Der Drehimpuls.- Zentralpotential I.- Bewegung im elektromagnetischen Feld.- Operatoren, Matrizen, Zustandsvektoren.- Spin.- Addition von Drehimpulsen.- Näherungsmethoden für stationäre Zustände.- Relativistische Korrekturen.- Atome mit mehreren Elektronen.- Zeeman-Effekt und Stark-Effekt.- Moleküle.- Zeitabhängige Phänomene.- Zentralpotential II.- Streutheorie.- Supersymmetrische Quantentheorie.- Zustand und Meßprozeß in der Quantenmechanik.
£39.99
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Advanced Quantum Mechanics
Book SynopsisCharacteristic of Schwabl’s work, this volume features a compelling mathematical presentation in which all intermediate steps are derived and where numerous examples for application and exercises help the reader to gain a thorough working knowledge of the subject. The treatment of relativistic wave equations and their symmetries and the fundamentals of quantum field theory lay the foundations for advanced studies in solid-state physics, nuclear and elementary particle physics. New material has been added to this third edition.Table of ContentsNonrelativistic Many-Particle Systems.- Second Quantization.- Spin-1/2 Fermions.- Bosons.- Correlation Functions, Scattering, and Response.- Relativistic Wave Equations.- Relativistic Wave Equations and their Derivation.- Lorentz Transformations and Covariance of the Dirac Equation.- Orbital Angular Momentum and Spin.- The Coulomb Potential.- The Foldy–Wouthuysen Transformation and Relativistic Corrections.- Physical Interpretation of the Solutions to the Dirac Equation.- Symmetries and Further Properties of the Dirac Equation.- Relativistic Fields.- Quantization of Relativistic Fields.- Free Fields.- Quantization of the Radiation Field.- Interacting Fields, Quantum Electrodynamics.
£71.24
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Quantum Mechanics
Book SynopsisThis introductory course on quantum mechanics is the basic lecture that precedes and completes the author's second book Advanced Quantum Mechanics. This new edition is up-to-date and has been revised. Coverage meets the needs of students by giving all mathematical steps and worked examples with applications throughout the text as well as many problems at the end of each chapter. It contains nonrelativistic quantum mechanics and a short treatment of the quantization of the radiation field. Besides the essentials, the book also discusses topics such as the theory of measurement, the Bell inequality, and supersymmetric quantum mechanics.Trade ReviewFrom the reviews: "Any student wishing to develop mathematical skills and deepen their understanding of the technical side of quantum theory will find Schwabl's Quantum Mechanics very helpful". Contemporary Physics From the reviews of the fourth edition: "Quantum Mechanics … presents a nice balance between theory and practical applications in this work that is intended for introductory coursework. It is designed to complement the author’s Advanced Quantum Mechanics (2005). Schwabl (Technische Universität München) succinctly covers a wide range of topics in 20 chapters … . The book also includes worked examples and applications. Summing Up: Recommended. Upper-division undergraduates through researchers and faculty." (D. B. Moss, CHOICE, Vol. 45 (10), June, 2008) "It is an excellent introduction for students of physics or mathematics into the fundamentals of quantum mechanics covering the methods used in applications. … The main point is that the fundamentals and methods of quantum mechanics are mediated very well and guide the reader to apply them successfully. This book can be best recommended to students and lecturers." (K.-E. Hellwig, Zentralblatt MATH, Vol. 1166, 2009)Table of ContentsHistorical and Experimental Foundations.- The Wave Function and the Schrödinger Equation.- One-Dimensional Problems.- The Uncertainty Relation.- Angular Momentum.- The Central Potential I.- Motion in an Electromagnetic Field.- Operators, Matrices, State Vectors.- Spin.- Addition of Angular Momenta.- Approximation Methods for Stationary States.- Relativistic Corrections.- Several-Electron Atoms.- The Zeeman Effect and the Stark Effect.- Molecules.- Time Dependent Phenomena.- The Central Potential II.- Scattering Theory.- Supersymmetric Quantum Theory.- State and Measurement in Quantum Mechanics.
£44.99
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Chemistry
Book SynopsisTable of ContentsStereospecific polymerization of alpha-substituted acrylic acid esters polymerization.- Molecular sieves as polymerization catalysts.- Modified polyethylene terephthalate fibers.- A theoretical consideration of the kinetics and statistics of reactions of functional groups of macromolecules.
£44.99
Springer Nature Singapore An Elementary Introduction to NFold Groupoids
Book SynopsisChapter 1 What is a groupoid?.- Chapter 2 A surgical-mechanical imagery.- Chapter 3 The material groupoid.- Chapter 4 Double groupoids.-Chapter 5 Binary composites.- Chapter 6 Hypercubes abd skeletons.- Chapter 7 Coarse n-groupoids.- Chapter 8 Material n-groupoids.
£39.99
Apple Academic Press Inc. Molecular Chemistry and Biomolecular Engineering:
Book SynopsisThis new volume is devoted to molecular chemistry and its applications to the fields of biology. It looks at the integration of molecular chemistry with biomolecular engineering, with the goal of creating new biological or physical properties to address scientific or societal challenges. It takes a both multidisciplinary and interdisciplinary perspective on the interface between molecular biology, biophysical chemistry, and chemical engineering. Molecular Chemistry and Biomolecular Engineering: Integrating Theory and Research with Practice provides effective support for the development of the laboratory and data analysis skills that researchers will draw on time and again for the practical aspects and also gives a solid grounding in the broader transferable skills.Table of Contents1. Some Remarks about Matrix and Convolution Kinetics 2. Analysis of Chemical and Biological Kinetic Reactor Systems to Remove Hexavalent Chromium via Sulfate-Reducing Process: A Modeling and Control Approach 3. Fluorescence Excitation and Emission: Comparison with Absorption 4. Ethnobotanical Studies of Medicinal Plants: Underutilized Wild Edible Plants, Food, and Medicine 5. Chemical Components from Artemisia austro-yunnanensis: Anti-Inflammatory Effects and Lactones 6. Spectroscopic and Lattice Properties of Lanthanide Complex Oxides 7. World of Biological Activities and Safety of Citrus Spp. Essential Oils 8. Health in Solitude and Thrill of Fragility: Living Agreement 9. Cancer and Hypotheses on Cancer 10. Pain and Pleasure 11. Lipidic Nanoparticles: A Platform for Advancement in Drug Delivery System 12. Manhattan Project, Atoms for Peace, Nuclear Weapons, and Accidents
£117.80
Springer Nature Switzerland AG Practical Aspects of Computational Chemistry V
Book SynopsisThis book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.Table of ContentsIntroductory Roadmap to Current Reactive Force-field Methodologies.- Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry.- First-Principles Modeling of Non-Covalent Interactions in Molecular Systems and Extended Materials.- DNA Damage Radiosensitizers Geared Towards Hydrated Electrons.- Application of Computational Chemistry for Contaminant Adsorption on the Components of Soil Surfaces.- Application of Computational Approaches to Analysis of Multistep Chemical Reactions of Energetic Materials: Hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX).- Dataset Modelability by QSAR: Continuous Response Variable.- A Cluster Model for Interpretation of Surface-Enhanced Raman Scattering of Organic Compounds Interacting with Silver Nanoparticles.
£134.99
De Gruyter Chemical Bonding: From Plane Waves via Atomic
Book SynopsisModern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chemists and as well for physicists and engineers shows how to simply extract the chemistry and, hence, truly understand a plethora of real-world materials The goal of this humorous primer entertaining to read is to truly serve but not repel the reader. Recent in-person and also virtual summer schools in Europe and Asia have demonstrated the need for such a primer, also to be used for self-training
£60.80
Springer International Publishing AG Advances in QSAR Modeling: Applications in
Book SynopsisThe book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.Table of ContentsPerformance parameters and validation practices in QSAR modeling.- Towards interpretable QSAR models.- The use of topological indices in QSAR and QSPR modeling.- The Maximum Common Substructure (MCS) search as a new tool for SAR and QSAR.- The universal approach for structural and physico-chemical interpretation of QSAR/QSPR models.- Generative Topographic Mapping approach.- Monte Carlo methods for solution of tasks in Environmental Sciences.- QSAR in Environmental Research.- QSAR applications for environmental chemical prioritization: Biotransformation of chemicals.- QSAR modeling in environmental risk assessment: application to the prediction of pesticide toxicity.- Counter propagation artificial neural network (CP ANN) models for prediction of carcinogenicity of non congeneric chemicals for regulatory uses.- Strategy for identification of critical nanomaterials properties linked to biological impacts: interlinking of experimental and computational approaches.- QSAR/QSPR modeling in the design of drug candidates with balanced pharmacodynamics and pharmacokinetic properties.- Molecular modeling of food chemicals as potential bioactive compounds.- On application QSARs in Food and Agricultural Sciences: History and Recent Developments.
£999.99
Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Quantum Mechanics
Book SynopsisThis introductory course on quantum mechanics is the basic lecture that precedes and completes the author's second book Advanced Quantum Mechanics. This new edition is up-to-date and has been revised. Coverage meets the needs of students by giving all mathematical steps and worked examples with applications throughout the text as well as many problems at the end of each chapter. It contains nonrelativistic quantum mechanics and a short treatment of the quantization of the radiation field. Besides the essentials, the book also discusses topics such as the theory of measurement, the Bell inequality, and supersymmetric quantum mechanics.Trade ReviewFrom the reviews: "Any student wishing to develop mathematical skills and deepen their understanding of the technical side of quantum theory will find Schwabl's Quantum Mechanics very helpful". Contemporary Physics From the reviews of the fourth edition: "Quantum Mechanics … presents a nice balance between theory and practical applications in this work that is intended for introductory coursework. It is designed to complement the author’s Advanced Quantum Mechanics (2005). Schwabl (Technische Universität München) succinctly covers a wide range of topics in 20 chapters … . The book also includes worked examples and applications. Summing Up: Recommended. Upper-division undergraduates through researchers and faculty." (D. B. Moss, CHOICE, Vol. 45 (10), June, 2008) "It is an excellent introduction for students of physics or mathematics into the fundamentals of quantum mechanics covering the methods used in applications. … The main point is that the fundamentals and methods of quantum mechanics are mediated very well and guide the reader to apply them successfully. This book can be best recommended to students and lecturers." (K.-E. Hellwig, Zentralblatt MATH, Vol. 1166, 2009)Table of ContentsHistorical and Experimental Foundations.- The Wave Function and the Schrödinger Equation.- One-Dimensional Problems.- The Uncertainty Relation.- Angular Momentum.- The Central Potential I.- Motion in an Electromagnetic Field.- Operators, Matrices, State Vectors.- Spin.- Addition of Angular Momenta.- Approximation Methods for Stationary States.- Relativistic Corrections.- Several-Electron Atoms.- The Zeeman Effect and the Stark Effect.- Molecules.- Time Dependent Phenomena.- The Central Potential II.- Scattering Theory.- Supersymmetric Quantum Theory.- State and Measurement in Quantum Mechanics.
£56.99
John Wiley & Sons Inc Inorganic Structural Chemistry
Book SynopsisInorganic Structural Chemistry describes the structural principles of inorganic molecules and solids using traditional concepts as well as modern approaches. It includes the systematic ordering of the recognized structure types, relationships amongst them, and the link between structure and properties.Trade Review"I found this book useful and I would use it in courses of chemistry or physics of the solid state, advanced inorganic chemistry for undergraduate and postgraduate students." (The Higher Education Academy Physical Sciences Centre, June 2008) "…quite useful for…advanced undergraduate and graduate chemistry students." (CHOICE, July 2007) " … very useful reading for graduate student coursework … recommend the work … with its compact yet broad coverage review of the subject." (Applied Organometallic Chemistry, December 2006)Table of ContentsPreface. 1 Introduction. 2 Description of Chemical Structures. 3 Symmetry. 4 Polymorphism and Phase Transitions. 5 Chemical Bonding and Lattice Energy. 6 The Effective Size of Atoms. 7 Ionic Compounds. 8 Molecular Structures I: Compounds of Main Group Elements. 9 Molecular Structures II: Compounds of Transition Metals. 10 Molecular Orbital Theory and Chemical Bonding in Solids. 11 The Element Structures of the Nonmetals. 12 Diamond-like Structures. 13 Polyanionic and Polycationic Compounds. Zintl Phases. 14 Packings of Spheres. Metal Structures. 15 The Sphere-packing Principle for Compounds. 16 Linked Polyhedra. 17 Packings of Spheres with Occupied Interstices. 18 Symmetry as the Organizing Principle for Crystal Structures. 19 Physical Properties of Solids. 20 Nanostructures. 21 Pitfalls and Linguistic Aberrations. References. Answers to the Problems. Index.
£136.76
John Wiley & Sons Inc Inorganic Structural Chemistry
Book SynopsisInorganic Structural Chemistry describes the structural principles of inorganic molecules and solids using traditional concepts as well as modern approaches. It includes the systematic ordering of the recognized structure types, relationships amongst them, and the link between structure and properties.Trade ReviewThis book is a good teaching resource. (Reviews, June 2008)Table of ContentsPreface. 1. Introduction. 2. Description of Chemical Structures. 3. Symmetry. 4. Polymorphism and Phase Transition. 5. Structure, Energy and Chemical Bonding. 6. The Effective Size of Atoms. 7. Ionic Compounds. 8. Molecular Structures I: Compounds of Main Group Elements. 9. Molecular Structures II: Compounds of Transition Metals. 10. Molecular Orbital Theory and Chemical Bonding in Solids. 11. The Elements Structures of the Nonmetals. 12. Diamonds-like Structures. 13. Polyaniotic and Polycationic Compounds, Zintl Phases. 14. Packing of Spheres, Metal Structures. 15. The Sphere-packing Principle for Compounds. 16. Linked Polyhedra. 17. Packings of Spheres with Occupied Interstices. 18. Symmetry as the Organizing Principle for Crystal Structures. 19. Physical Properties of Solids. 20. Nanostructures. 21. Pitfalls and Linguistic Aberrations. References. Answers to the Problems. Index.
£47.45
John Wiley & Sons Inc Introduction to Coordination Chemistry
Book SynopsisIntroduction to Coordination Chemistry examines and explains how metals and molecules that bind as ligands interact, and the consequences of this assembly process. This book describes the chemical and physical properties and behavior of the complex assemblies that form, and applications that may arise as a result of these properties.Trade Review""Recommended. Lower-and upper-division undergraduates, two-year technical program students, and general readers." (Choice, 1 March 2011) "Overall then, I applaud this attempt to produce a slightly different and distinctive introduction to a major area of modern chemistry." (Reviews, December 2010)Table of ContentsPreface Preamble 1 The Central Atom 1.1 Key Concepts in Coordination Chemistry 1.2 A Who’s Who of Metal Ions 1.3 Metals in Molecules 1.4 The Road Ahead Concept Keys Further Reading 2 Ligands 2.1 Membership: Being a Ligand 2.2 Monodentate Ligands – The Simple Type 2.3 Greed is Good – Polydentate Ligands 2.4 Polynucleating Species – Molecular Bigamists 2.5 A Separate Race — Organometallic Species Concept Keys Further Reading 3 Complexes 3.1 The Central Metal Ion 3.2 Metal-Ligand Marriage 3.3 Holding On — The Nature of Bonding in Metal Complexes 3.4 Coupling – Polymetallic Complexes 3.5 Making Choices 3.6 Complexation Consequences Concept Keys Further Reading 4 Shape 4.1 Getting in Shape 4.2 Forms of Complex Life 4.3 Influencing Shape 4.4 Isomerism – Real 3D Effects 4.5 Sophisticated Shapes 4.6 Defining Shape Concept Keys Further Reading 5 Stability 5.1 The Makings of a Stable Relationship 5.2 Complexation – Will it Last? 5.3 Reactions Concept Keys Further Reading 6 Synthesis 6.1 Molecular Creation — Ways to Make Complexes 6.2 Core Metal Chemistry — Periodic Table Influences 6.3 Reactions Involving the Coordination Shell 6.4 Reactions Involving the Metal Oxidation State 6.5 Reactions Involving Coordinated 6.6 Organometallic Synthesis Concept Keys Further Reading 7 Properties 7.1 Finding Ways to Make Complexes Talk — Investigative Methods 7.2 Getting Physical — Methods and Outcomes 7.3 Probing the Life of Complexes — Using Physical Methods Concept Keys Further Reading 8 A Complex Life 8.1 Life’s a Metal Ion 8.2 Metalloproteins and Metalloenzymes 8.3 Doing What Comes Unnaturally 8.4 A Laboratory-free Approach — In Silico Prediction Concept Keys Further Reading 9 Complexes and Commerce 9.1 Kill or Cure? — Complexes as Drugs 9.2 How Much? — Analysing with Complexes 9.3 Profiting from Complexation 9.4 Being Green 9.5 Complex Futures Concept Keys Further Reading Appendix One Nomenclature Appendix Two Molecular Symmetry: The Point Group Index
£43.65
John Wiley & Sons Inc Methods of Molecular Quantum Mechanics
Book SynopsisMethods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students fTable of ContentsPreface. 1. Principles. 1.1 The Orbital Model. 1.2 Mathematical Methods. 1.3 Basic Postulates. 1.4 Physical Interpretation of the Basic Principles. 2. Matrices. 2.1 Definitions and Elementary Properties. 2.2 Properties of Determinants. 2.3 Special Matrices. 2.4 The Matrix Eigenvalue Problem. 3. Atomic Orbitals. 3.1 Atomic Orbitals as a Basis for Molecular Calculations. 3.2 Hydrogen-like Atomic Orbitals. 3.3 Slater-type Orbitals. 3.4 Gaussian-type Orbitals. 4. The Variation Method. 4.1 Variation Principles. 4.2 Nonlinear Parameters. 4.3 Linear Parameters and the Ritz Method. 4.4 Applications of the Ritz Method. 5. Spin. 5.1 The Zeeman Effect. 5.2 The Pauli Equations for One-electron Spin. 5.3 The Dirac Formula for N-electron Spin. 6. Antisymmetry of Many-electron Wavefunctions. 6.1 Antisymmetry Requirement and the Pauli Principle. 6.2 Slater Determinants. 6.3 Distributions Functions. 6.4 Average Values of Operators. 7. Self-consistent-field Calculations and Model Hamiltonians. 7.1 Elements of Hartree-Fock Theory for Closed Shells. 7.2 Roothaan Formulation of the LCAO-MO-SCF Equations. 7.3 Molecular Self-consistent-field Calculations. 7.4 Hückel Theory. 7.5 A Model for the One-dimensional Crystal. 8. Post-Hartree-Fock Methods. 8.1 Configuration Interaction. 8.2 Multiconfiguration Self-consistent-field. 8.3 Møller-Plesset Theory. 8.4 The MP2-R12 Method. 8.5 The CC-R12 Method. 8.6 Density Functional Theory. 9. Valence Bond Theory and the Chemical Bond. 9.1 The Born-Oppenheimer Approximation. 9.2 The Hydrogen Molecule H2. 9.3 The Origin of the Chemical Bond. 9.4 Valence Bond Theory and the Chemical Bond. 9.5 Hybridization and Molecular Structure. 9.6 Pauling’s Formula for Conjugated and Aromatic Hydrocarbons. 10. Elements of Rayleigh-Schroedinger Perturbation Theory. 10.1 Rayleigh-Schroedinger Perturbation Equations. 10.2 First-order Theory. 10.3 Second-order Theory. 10.4 Approximate E2 Calculations: The Hylleraas Functional. 10.5 Linear Pseudostates and Molecular Properties. 10.6 Quantum Theory of Magnetic Susceptibilities. 11. Atomic and Molecular Interactions. 11.1 The H-H Nonexpanded Interactions up to Second Order. 11.2 The H-H Expanded Interactions up to Second Order. 11.3 Molecular Interactions. 11.4 Van der Waals and Hydrogen Bonds. 11.5 The Keesom Interaction. 12. Symmetry. 12.1 Molecular Symmetry. 12.2 Group Theoretical Methods. 12.3 Illustrative Examples. References. Author Index. Subject Index.
£53.95
John Wiley & Sons Inc Advanced Molecular Dynamics and Chemical Kinetics
Book SynopsisA comprehensive, in-depth presentation of theoretical underpinnings and mathematical techniques This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source.Table of ContentsIntroduction to Molecular Dynamics and Chemical Kinetics Interaction Potentials. Relative Motion. Collisional Approach. Partition Functions. Transition State Theory. Generalized Transition State Theory. Theory for Unimolecular Reactions. Classical Dynamics. Nonadiabatic Transitions. Surface Kinetics. Chemical Reactions in Solution. Energetic Aspects of Solvent Effects on Solutes. Models for Chemical Reactions in Solution. Kramers' Theory. The Classical Model of Electron Transfer Reactions in Solution. Appendices. Index. Advanced Molecular Dynamics and Chemical Kinetics Second Quantization. Effective Hamiltonian Approaches. Semiclassical Theories. Wavepacket Propagation. Potential Energy Surfaces. The Reaction Path Method. Variational Transition State Theory. Quantum Theory for Rate Constants. Statistical and Phase Space Methods. Photodissociation. Density Operators. Evolution of a Total System. Nonequilibrium Solvation. Molecular Properties of Solvated Molecules. Magnetic Properties of Solvated Molecules. Quantum Model for Electron Transfer. Electron Transfer Coupling Elements. Electron Transfer Reactions Coupled to a Quantum Mechanical Radiation Field. Proton Transfer Reactions in Solution. Appendices. Bibliography. Index.
£167.36
John Wiley & Sons Inc LigandReceptor Energetics
Book SynopsisA foundation for quantitative perspectives and a framework for interpreting experimental observations. Researchers in the life sciences who are unaware of the origins of the fundamental concepts and theoretical constructs in ligand-receptor energetics may fail to recognize the hidden assumptions and premises in their interpretations of observed phenomena. This book offers a detailed exposition of these fundamentals and of the treatment of multiple equilibria in successive steps of the binding of ligands to receptors. It also describes the calculations and meanings of energetic quantities for ligand-receptor complexes. Ligand-Receptor Energetics is the only book on this topic that is both accessible to beginners and extremely useful for experienced investigators. It features numerous specific examples; tables of literature results; extensive, up-to-date thermodynamic data; graphical representations of ligand bonding concepts; and four helpful appendices. Topics coveredTable of ContentsNumber of Liganded Molecules. Affinities: From a Site Perspective. Affinities: From a Stoichiometric Perspective. Affinities: From a Ghost-Site Perspective. Facts and Fantasies from Graphical Analyses. Numerical Evaluations of Stoichiometric Binding Constants. Affinity Profiles. Thermodynamic Perspectives. Forces of Interaction. Molecular Scenarios. Appendices. Index.
£99.86
