Quantum and theoretical chemistry Books

Book SynopsisQuantum Theory is the most revolutionary discovery in physics since Newton. This book gives a lucid, exciting, and accessible account of the surprising and counterintuitive ideas that shape our understanding of the sub-atomic world. It does not disguise the problems of interpretation that still remain unsettled 75 years after the initial discoveries. The main text makes no use of equations, but there is a Mathematical Appendix for those desiring stronger fare. Uncertainty, probabilistic physics, complementarity, the problematic character of measurement, and decoherence are among the many topics discussed.ABOUT THE SERIES: The Very Short Introductions series from Oxford University Press contains hundreds of titles in almost every subject area. These pocket-sized books are the perfect way to get ahead in a new subject quickly. Our expert authors combine facts, analysis, perspective, new ideas, and enthusiasm to make interesting and challenging topics highly readable.Trade ReviewJohn Polkinghorne has brought to life that most mysterious and perplexing of revolutions in understanding and has made its mysteries accessible. * Peter Atkins, University of Oxford *John Polkinghorne has produced an excellent piece of work. ... Many authors of "popular" books on modern physics have the regrettable habit of mixing science fact with science fiction. Polkinghorne never does that: he always allows the truth to stand by itself and show its own fascination. ... I think that this is an excellent contribution to the literature on quantum theory for a general audience. * Chris Isham, Imperial College, London *This splendid book explains both the triumph and the mystery that is quantum theory. It is a triumph because of its towering mathematical structure, and amazing empirical accuracy. It is a mystery because of the conundrums about how to interpret it. John Polkinghorne, himself a distinguished quantum physicist, is a sure guide to all of this: he celebrates the successes of the theory, and shows unfailingly good judgement about the conundrums. * Jeremy Butterfield, University of Oxford *Table of Contents1. Classical cracks ; 2. The light dawns ; 3. Darkening Perplexities ; 4. Further developments ; 5. Togetherness ; 6. Lessons and meanings

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Book SynopsisGraduate-level text explains modern in-depth approaches to the calculation of the electronic structure and properties of molecules. Hartree-Fock approximation, electron pair approximation, much more. Largely self-contained, only prerequisite is solid course in physical chemistry. Over 150 exercises. 1989 edition.

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Book SynopsisThe 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 or research. The learning features provided, including questions at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Furthermore, frequent diagrams, margin notes, and glossary definitions all help to enhance a student''s understanding of these essential areas of chemistry.Chemical Bonding gives a clear and succinct explanation of this fundamental topic, which underlies the structure and reactivity of all molecules, and therefore the subject of chemistry itself. Little prior knowledge or mathematical ability is assumed, making this thTable of Contents1: Simple bonding schemes 2: Atomic Structure 3: Diatomic molecules 4: Molecular geometry: VSEPR 5: Hybrid orbital description of bonding 6: The molecular orbital approach and polyatomic molecules

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Book SynopsisThis book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.Table of ContentsChapter 1. Introduction.-What is photochemistry. -Primary and secondary processes, quantum yields.-Photochemical kinetics. Unimolecular and bimolecular processes..-Chapter 2. Molecular states.-The time-dependent Schrödinger equation.-Molecular dynamics and the separation of variables.-The Born-Oppenheimer approximation and its breakdown: the nonadiabatic couplings.-The electrostatic approximation: spin and magnetic couplings.-Vibrational and rotational states.-Electronic states of polyatomics and photoreactivity.-Environmental effects.-Computational note: the determination of electronic excited states.-Chapter 3. Electronic excitation and decay.-Perturbation theory and the time evolution of molecular states.-Light absorption and emission.-Light pulses and the excitation to non-stationary states.-Beyond perturbation theory.-Decay to a continuum or quasi-continuum of states: Fermi's golden rule.-Computational note: transition matrix elements.-Chapter 4. Fast nonadiabatic dynamics.-Non-crossing rule and avoided crossings.-Diabatic states.-Landau-Zener rule.-Conical intersections and other surface crossings.-Computational note: methods for nonadiabatic dynamics.-Chapter 5. Charge and energy transfer.-Localization of charge and excitation.-Charge transfer: Marcus theory.-Excitation transfer: Förster and Dexter mechanisms.-Excitonic coupling and antenna effect.-Spin changing processes.-Computational note: localization and couplings.-Chapter 6. Femtochemistry.-Time-resolved fluorescence.-Time-resolved differential absorption.-Time-resolved photoelectron spectroscopy.-Resonant Raman spectroscopy.-Computational note: the simulation of transient spectra.

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Book SynopsisMolecular electronic-structure theory uses quantum mechanics to calculate the energies and wave functions of molecules and their molecular properties. It uses sophisticated mathematics and computers to solved the wave equations. The calculations can be used to find out how the atoms of the molecule are linked together in a molecule.Table of ContentsPreface xxi Overview xxv Programs used in the preparation of this book xxix 1. Second Quantization 1 1.1 The Fock space 1 1.2 Creation and annihilation operators 2 1.3 Number-conserving operators 6 1.4 The representation of one- and two-electron operators 9 1.5 Products of operators in second quantization 14 1.6 First- and second-quantization operators compared 18 1.7 Density matrices 19 1.8 Commutators and anticommutators 25 1.9 Nonorthogonal spin orbitals 27 2. Spin in Second Quantization 34 2.1 Spin functions 34 2.2 Operators in the orbital basis 35 2.3 Spin tensor operators 41 2.4 Spin properties of determinants 46 2.5 Configuration state functions 51 2.6 The genealogical coupling scheme 53 2.7 Density matrices 61 3. Orbital Rotations 80 3.1 Unitary transformations and matrix exponentials 80 3.2 Unitary spin-orbital transformations 86 3.3 Symmetry-restricted unitary transformations 89 3.4 The logarithmic matrix function 93 4. Exact and Approximate Wave Functions 107 4.1 Characteristics of the exact wave function 107 4.2 The variation principle 111 4.3 Size-extensivity 126 4.4 Symmetry constraints 135 5. The Standard Models 142 5.1 One- and N-electron expansions 143 5.2 A model system: the hydrogen molecule in a minimal basis 146 5.3 Exact wave functions in Fock space 162 5.4 The Hartree-Fock approximation 167 5.5 Multiconfigurational self-consistent field theory 176 5.6 Configuration-interaction theory 181 5.7 Coupled-cluster theory 186 5.8 Perturbation theory 192 6. Atomic Basis Functions 201 6.1 Requirements on one-electron basis functions 201 6.2 One- and many-centre expansions 203 6.3 The one-electron central-field system 204 6.4 The angular basis 207 6.5 Exponential radial functions 218 6.6 Gaussian radial functions 229 7. Short-Range Interactions and Orbital Expansions 256 7.1 The Coulomb hole 256 7.2 The Coulomb cusp 259 7.3 Approximate treatments of the ground-state helium atom 262 7.4 The partial-wave expansion of the ground-state helium atom 267 7.5 The principal expansion of the ground-state helium atom 273 7.6 Electron-correlation effects summarized 278 8. Gaussian Basis Sets 287 8.1 Gaussian basis functions 287 8.2 Gaussian basis sets for Hartree-Fock calculations 288 8.3 Gaussian basis sets for correlated calculations 300 8.4 Basis-set convergence 315 8.5 Basis-set superposition error 327 9. Molecular Integral Evaluation 336 9.1 Contracted spherical-harmonic Gaussians 336 9.2 Cartesian Gaussians 338 9.3 The Obara-Saika scheme for simple integrals 344 9.4 Hermite Gaussians 349 9.5 The McMurchie-Davidson scheme for simple integrals 352 9.6 Gaussian quadrature for simple integrals 357 9.7 Coulomb integra;s over spherical Gaussians 361 9.8 The Boys function 365 9.9 The McMurchie-Davidson scheme for Coulomb integrals 372 9.10 The Obara-Saika scheme for Coulomb integrals 381 9.11 Rys quadrature for Coulomb integrals 387 9.12 Scaling properties of the molecular integrals 398 9.13 The multipole method for Coulomb integrals 405 9.14 The multipole method for large systems 417 10. Hartree-Fock Theory 433 10.1 Parametrization of the wave function and the energy 433 10.2 The Hartree-Fock wave function 438 10.3 Canonical Hartree-Fock theory 443 10.4 The RHF total energy and orbital energies 450 10.5 Koopmans’ theorem 454 10.6 The Roothaan-Hall self-consistent field equations 458 10.7 Density-based Hartree-Fock theory 465 10.8 Second-order optimization 478 10.9 The SCF method as an approximate second-order method 490 10.10 Singlet and triplet instabilities in RHF theory 496 10.11 Multiple solutions in Hartree-Fock theory 504 11. Configuration-Interaction Theory 523 11.1 The CI model 523 11.2 Size-extensivity and the CI model 527 11.3 A CI model system for noninteracting hydrogen molecules 535 11.4 Parametrization of the CI model 540 11.5 Optimization of the CI wave function 543 11.6 Slater determinants as products of alpha and beta strings 550 11.7 The determinantal representation of the Hamiltonian operator 552 11.8 Direct CI methods 554 11.9 CI orbital transformations 569 11.10 Symmetry-broken CI solutions 573 12. Multiconfigurational Self-Consistent Field Theory 498 12.1 The MCSCF model 498 12.2 The MCSCF energy and wave function 600 12.3 The MCSCF Newton trust-region method 610 12.4 The Newton cigenvector method 616 12.5 Computational considerations 621 12.6 Exponential parametrization of the configuration space 630 12.7 MCSCF theory for several electronic states 637 12.8 Removal of RHF instabilities in MCSCF theory 640 13. Coupled-Cluster Theory 648 13.1 The coupled-cluster model 648 13.2 The coupled-cluster exponential ansatz 654 13.3 Size-extensivity in coupled-cluster theory 665 13.4 Coupled-cluster optimization techniques 670 13.5 The coupled-cluster variational Lagrangian 674 13.6 The equation-of-motion coupled-cluster method 677 13.7 The closed-shell CCSD model 685 13.8 Special treatments of coupled-cluster theory 698 13.9 High-spin open-shell coupled-cluster theory 704 14. Perturbation Theory 724 14.1 Rayleigh-Schrödinger perturbation theory 725 14.2 Møller-Plesset perturbation theory 739 14.3 Coupled-cluster perturbation theory 749 14.4 Møller-Plesset theory for closed-shell systems 759 14.5 Convergence in perturbation theory 769 14.6 Perturbative treatments of coupled-cluster wave functions 783 14.7 Multiconfigurational perturbation theory 796 15. Calibration of the Electronic-Structure Models 817 15.1 The sample molecules 817 15.2 Errors in quantum-chemical calculations 819 15.3 Molecular equilibrium structures: bond distances 821 15.4 Molecular equilibrium structures; bond angles 832 15.5 Molecular dipole moments 836 15.6 Molecular and atomic energies 840 15.7 Atomization energies 854 15.8 Reaction enthalpies 865 15.9 Conformational barriers 874 15.10 Conclusions 879 List of Acronyms 885 Index 887

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Book SynopsisThis substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp.Trade Review"the best introduction to the subject, especially for those whose mathematics is weak." (Chemistry and Industry, 2nd April 2001) ".I recommend this book..." (Education in Chemistry, September 2002)Table of ContentsPreface to the Second Edition vii How to use the Programmes ix Programme 1: Symmetry Elements and Operations 1 Programme 2: Point Groups 22 Programme 3: Non-degenerate Representations 46 Programme 4: Matrices 65 Programme 5: Degenerate Representations 85 Programme 6: Applications to Chemical Bonding 102 Programme 7: Applications to Molecular Vibration 122 Programme 8: Linear Combinations 139 Bibliography 173 Mathematical Data for use with Character Tables 174 Character Tables for Chemically Important Symmetry Groups 176 Index 186

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Book SynopsisScientists are increasingly finding themselves engaged in research problems that cross the traditional disciplinary lines of physics, chemistry, biology, materials science, and engineering. Because of its broad scope, statistical mechanics is an essential tool for students and more experienced researchers planning to become active in such an interdisciplinary research environment. Powerful computational methods that are based in statistical mechanics allow complex systems to be studied at an unprecedented level of detail. This book synthesizes the underlying theory of statistical mechanics with the computational techniques and algorithms used to solve real-world problems and provides readers with a solid foundation in topics that reflect the modern landscape of statistical mechanics. Topics covered include detailed reviews of classical and quantum mechanics, in-depth discussions of the equilibrium ensembles and the use of molecular dynamics and Monte Carlo to sample classical and quantum ensemble distributions, Feynman path integrals, classical and quantum linear-response theory, nonequilibrium molecular dynamics, the Langevin and generalized Langevin equations, critical phenomena, techniques for free energy calculations, machine learning models, and the use of these models in statistical mechanics applications. The book is structured such that the theoretical underpinnings of each topic are covered side by side with computational methods used for practical implementation of the theoretical concepts.Trade ReviewReview from previous edition A good contribution to scholarship in this area. * Paul Madden, University of Oxford *Addresses an important area in a nicely coherent and systematic way. * Marshall Stoneham, University College London *A welcome addition to the literature. * Daan Frenkel, University of Cambridge *Table of Contents1: Classical mechanics 2: Theoretical foundations of classical statistical mechanics 3: The microcanonical ensemble and introduction to molecular dynamics 4: The canonical ensemble 5: The isobaric ensembles 6: The grand canonical ensemble 7: Monte Carlo 8: Free-energy calculations 9: Quantum mechanics 10: Quantum ensembles and the density matrix 11: The quantum ideal gases: Fermi-Dirac and Bose-Einstein statistics 12: The Feynman path integral 13: Classical time-dependent statistical mechanics 14: Quantum time-dependent statistical mechanics 15: The Langevin and generalized Langevin equations 16: Discrete models and critical phenomena 17: Introduction to machine learning in statistical mechanics Free

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Book SynopsisThe 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 or research. The learning features provided, including exercises at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Moreover, cutting-edge examples and applications throughout the texts show the relevance to current research and industry of the chemistry being described.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 the basic principles before shoTrade ReviewComputational Chemistry is a very welcome book whose main qualities are the rigour and the completeness achieved without sacrificing the synthesis. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *This short and easily readable book provides an excellent guide to the world of computational chemistry. It could be successfully used also by graduates, students or researchers from the experimental chemistry fields, who seek a general, yet critical, view of the possibilities offered by modelling and simulation. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *Significantly, one of the strengths of the book is the constant use of real-life examples in the form of real calculations performed by the author, which students are encouraged to repeat, to illustrate the different methods and the different problems. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *A valuable and productive effort that can strongly benefit the development and the general understanding of computational chemistry and molecular simulation. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *Table of Contents1: Computation and Computers in Chemistry 2: Quantum Chemistry 3: Quantum Chemical Methods 4: Molecular Mechanics Methods 5: Geometry Optimization 6: Dynamics Methods 7: Rate Constants and Equilibria 8: Hybrid and Multi-Scale Methods 9: Conclusions

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Book SynopsisQuantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. Molecular Quantum Mechanics leads us through this absorbing yet challenging subject, exploring the fundamental physical principles that explain how all matter behaves.Trade ReviewAn ideal purchase for undergraduates as it gives a comprehensive coverage of all the topics at this level, offering a great deal of additional insight for those captivated by the quantum world... For those enthusiastic about this field and looking for a more rigorous approach, this text is absolutely superb. The impressive range and depth of topics covered make it a very worthwhile purchase. * Rebecca Ingle, Times Higher Education Supplement *A must have book that's ideal for every chemistry student to have on their shelf. * Claire Pickering, student, University of Central Lancashire *Although this is an undergraduate textbook it constitutes quite an advanced course in molecular quantum mechanics. It makes a good introduction to a novice, be they undergraduate or postgraduate, to a wide variety of specialist areas within molecular quantum mechanics. * Stephen H. Ashworth, Contemporary Physics *Table of ContentsINTRODUCTION AND ORIENTATION

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Book SynopsisBased on course material used by the author at Yale University, this practical text addresses the widening gap found between the mathematics required for upper-level courses in the physical sciences and the knowledge of incoming students.Trade Review`Shankar obviously enjoys his mathematics, and his attitude toward mathematics is simultaneously refreshing and contagious....Dirac notation is intriguingly introduced in the discussion of vector spaces. Finally, the book is richly endowed with well-chosen problems.' American Journal of Physics `Consistent with the needs of science students...a sound mathematical reference for anyone studying or practicing in the physical sciences.' Choice Table of ContentsDifferential Calculus of One Variable. Integral Calculus. Calculus of Many Variables. Infinite Series. Complex Numbers. Functions of a Complex Variable. Vector Calculus. Matrices and Determinants. Linear Vector Spaces. Differential Equations. Answers. Index.

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Book SynopsisThis molecular dynamics textbook takes the reader from classical mechanics to quantum mechanics and vice versa, and from few-body systems to many-body systems. It is self-contained, comprehensive, and builds the theory of molecular dynamics from basic principles to applications, allowing the subject to be appreciated by readers from physics, chemistry, and biology backgrounds while maintaining mathematical rigor. The book is enhanced with illustrations, problems and solutions, and suggested reading, making it ideal for undergraduate and graduate courses or self-study. With coverage of recent developments, the book is essential reading for students who explore and characterize phenomena at the atomic level. It is a useful reference for researchers in physics and chemistry, and can act as an entry point for researchers in nanoscience, materials engineering, genetics, and related fields who are seeking a deeper understanding of nature.Table of ContentsI BASICS OFCLASSICAL MECHANICS1 Principles of classical dynamics1.1 Newtonian dynamics1.2 Space and time1.3 Mass1.4 Energy1.5 Electric charge1.6 Reference system of coordinates1.7 Newtonian time1.8 Linear motion1.9 Angular motion1.10 Descriptions between inertialreference frames2 Foundations of Newtonian dynamics2.1 First Newton’s law2.2 Second Newton’s law2.3 Third Newton’s law2.4 Reduced mass of a two-particlesystem2.5 Time reversibility2.6 Angular momentum and torque2.7 Impulse, work and power2.8 Kinetic and potential energies2.9 Energy conservation3 Many-particle systems3.1 Reference frame of amany-particle system3.2 Angular momentum and torque of amany-particle system3.3 Mechanical energies of a many-particlesystem3.4 Transformation of the energycomponents3.5 Energy balance equation3.6 Statistical and time averages ofphysical observables3.7 Ergodic hypothesis3.8 Breaking the ergodic hypothesis3.9 Velocity distribution function3.10 Temperature of a system ofparticles3.11 Temperature scaling as athermostat3.12 Temperature fluctuations3.13 Pressure and volume3.14 The virial and the equation ofstate4 Mechanical descriptors4.1 Caloric curve4.2 Interatomic distancefluctuations4.3 Root mean square deviation ofpositions4.4 Orientational order parameter4.5 Pair correlation distributionfunction4.6 Correlation functions4.7 Properties of correlationfunctions4.8 Vibrational spectra fromautocorrelation functions5 Rigid body5.1 Angular momentum of a rotatingsystem of particles5.2 External torques acting on arotating body5.3 Total energy of a rotating rigidbody6 Analytical Mechanics6.1 Action function6.2 Principle of stationary action6.3 Classifying molecular systems6.4 Lagrange’s equations of motion6.5 Newtonian equations of motionfrom Lagrange theory6.6 Non-uniqueness of the Lagrangian6.7 Invariance of the Lagrangeequations of motion6.8 Motion with constraints6.9 Hamilton’s function6.10 Preservation of the Hamiltonianin time6.11 Conserved observables andsymmetries6.12 Space homogeneity6.13 Space isotropy6.14 Uniform passage of time6.15 Hamilton’s equations of motion6.16 Invariance under canonicaltransformations6.17 Time reversibility inHamiltonian theory6.18 Hamilton-Jacobi theory6.19 Illustrating with the harmonicoscillator6.20 Contact between quantum andclassical mechanics6.21 Poisson’s brackets6.22 Classical time propagatorII BASICS OF QUANTUM MECHANICS7 Wave-particle duality of matter7.1 Young’s experiment7.2 Interference of waves7.3 Photo-electron experiment7.4 Compton’s experiment7.5 Davisson-Germer’s experiment7.6 De Broglie’s hypothesis7.7 Bohr’s complementary principle8 Quantization of the energy8.1 Planck’s energy equation8.2 Blackbody radiation experiment8.3 Rayleigh-Jeans law8.4 Wien’s displacement law8.5 Ultraviolet catastrophe8.6 Planck’s law8.7 Franck-Hertz experiment8.8 Heisenberg’s uncertaintyprinciple8.9 Appendix: Planck’s radiationintensity law9 Quantization of the angularmomentum9.1 Orbital angular momentum andspin9.2 Characterizing a particle withspin9.3 Stern-Gerlach experiment9.4 Wave-particle duality and spinof a particle9.5 Fermions and bosons9.6 Pauli’s exclusion principle andHund’s rule9.7 Appendix: magnetic moment9.7.1 Electric current in a circularloop9.7.2 Magnetic g factor9.7.3 Magnetic energy and magneticwork9.7.4 Zeeman effect9.7.5 Electron spin9.7.6 Paschen-Back effect9.7.7 Applications of the spinresonance technique10 Postulates of quantum mechanics10.1 Reformulating the conceptualworld10.2 Postulates of quantum mechanics10.2.1 First postulate10.2.2 Second postulate10.2.3 Third postulate10.2.4 Fourth postulate10.2.5 Fifth postulate10.2.6 Sixth postulate10.3 Stationary states10.4 Superposition principle ofquantum states10.5 Bohr’s correspondence principle10.6 Selection rules10.7 Pauli’s principle in theelectronic wave function10.8 Wave function of the electronsin a molecule10.9 Variational principle of theenergy10.10 Appendix: proposing the waveequation for matter waves10.11 Appendix: expansion of a determinantalwave functionIII FIRST-PRINCIPLES MOLECULARDYNAMICS11 Dynamics of electrons and nuclei11.1 The electronic and nucleardynamics are coupled11.2 The molecular Hamiltonian11.3 Approximating the total wavefunction 20611.4 The time-dependent self-consistent field equations12 Classical limit of the nuclearmotion12.1 Polar form of the nuclear waveequation12.2 Continuity and Hamilton-Jacobiequations12.3 Conditions to describe the nuclearparticles classically12.4 Simplification of the nuclearpotential12.5 Parameterizing the potentialfunction12.6 Total energy of the molecularsystem12.7 Establishing the accuracy ofatomic forces12.8 Diffusion from the continuityequation12.9 Diffusion equation and particleflux12.10 Expansion of the electronicwave equation12.11 Expansion of the Newtonianequation of the nuclei12.12 Appendix: the Bohm’s quantumpotentialIV CLASSICAL MOLECULAR DYNAMICS13 Classical molecular dynamics13.1 Model interaction potentials13.2 Forcefields13.3 Atom types13.4 The united atom13.5 Bond elongation and compression13.6 Combination rules13.7 Bond angle vibration13.8 Plane bending13.9 Angle inversion13.10 Torsional motion13.11 Electrostatic interaction13.12 Van der Waals forces13.13 Interaction potentialfunctions of water13.14 Polarizability of atoms13.15 External fields and potentials13.16 Parameterization of forcefields13.17 Model potentials ofnon-biological systems13.18 Sutton-Chen potential function13.19 Gupta potential function13.20 Tersoff potential function13.21 Appendix: harmonic model ofthe dispersion energy14 Extended systems14.1 Fixed and flexible boundaries14.2 Periodic boundary conditions14.3 The P BC system is an opensystem14.4 Electrostatics in the P BC approach14.5 Ewald sum approach14.6 Using the Poisson equation14.7 Short-range interactions14.8 Dealing with the electrostaticself-interaction14.9 Long-range interactions14.10 Ewald electrostatic energy14.11 Smooth particle mesh Ewaldapproach14.12 Shifted potentials and forcesV TIME EVOLUTION OPERATORS15 Integrating the equations ofmotion15.1 The Liouville operator as atime propagator15.2 Discretizing the timepropagator15.3 Evolving positions and momenta15.4 Simplified time integrators15.5 Leapfrog algorithm15.6 Verlet algorithm15.7 Bond constraints

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Book SynopsisThis textbook presents basic and advanced computational physics in a very didactic style. It contains very-well-presented and simple mathematical descriptions of many of the most important algorithms used in computational physics. The first part of the book discusses the basic numerical methods. The second part concentrates on simulation of classical and quantum systems. Several classes of integration methods are discussed including not only the standard Euler and Runge Kutta method but also multi-step methods and the class of Verlet methods, which is introduced by studying the motion in Liouville space. A general chapter on the numerical treatment of differential equations provides methods of finite differences, finite volumes, finite elements and boundary elements together with spectral methods and weighted residual based methods. The book gives simple but non trivial examples from a broad range of physical topics trying to give the reader insight into not only the numerical treatment but also simulated problems. Different methods are compared with regard to their stability and efficiency. The exercises in the book are realised as computer experiments. Trade ReviewFrom the book reviews:“The well-written monograph about computational physics is based on two-semester lecture courses given by the author on a period of several years for undergraduate physics and biophysics students … . convenient for students and practitioners of computer science, chemistry, and mathematics who are interested in applications of numerical methods in physics and engineering sciences. … well-organized book with a concentration to the important ideas of the methods and physical applications including software, examples, illustrations, and references to further reading.” (Georg Hebermehl, zbMATH, Vol. 1303, 2015)Table of ContentsPart I Numerical Methods.- Error Analysis.- Interpolation.- Numerical Differentiation.- Numerical Integration.- Systems of Inhomogeneous Linear Equations.- Roots and Extremal Points.- Fourier Transformation.- Random Numbers and Monte-Carlo Methods.- Eigenvalue Problems.- Data Fitting.- Discretization of Differential Equations.- Equations of Motion.- Part II Simulation of Classical and Quantum Systems.- Rotational Motion.- Molecular Dynamics.- Thermodynamic Systems.- Random Walk and Brownian Motion.- Electrostatics.- Waves.- Diffusion.- Nonlinear Systems.- Simple Quantum Systems.

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Book SynopsisThis textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.Table of ContentsAb-Initio Methods.- Tight-Binding Methods.- Empirical Methods and Coarse-Graining.- Monte Carlo Methods.- Quantum Monte Carlo (QMC) Methods.

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Book SynopsisEvery serious student of chemistry should try to develop a `feel'' for the way molecules behave - for the way they are put together and especially for the rules of engagement which operate when molecules meet and react. This primer describes how stereoelectronic effects control this behaviour. It is the only concise text on this topic at an undergraduate level. This is an important subject area and the comprehensive yet concise coverage in this book shows students how to build up a powerful but simple way of thinking about chemistry.Trade ReviewThe subject is presented authoritatively, systematically and concisely without resort to mathematical treatment. As this subject is often given little coverage in textbooks or organic chemistry this text is to be welcomed. * Aslib Book Guide, vol.61, no.11, November 1996 *This book is a useful introduction to stereo-electronic effects in organic chemistry. The style is engaging ... this book is an excellent supplementary text for undergraduates. Sponsorship for the series by Zeneca also ensures that it is extremely good value for money. * Chemistry in Britain, September 1997 *engaging critique of biography .... enjoyable and thought provoking * New Scientist *Table of ContentsIntroduction ; 1. The electronic basis of stereoelectronic effects ; 2. Effects on conformation ; 3. Effects on reactivity ; 4. Substitutions at saturated centres ; 5. Additions and eliminations ; 6. Rearrangements and fragmentations ; 7. Radical reactions

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Book SynopsisUnderstanding the factors which determine the rates and products of elementary reactions is of fundamental importance to chemists. This informative book contains a concise introductory account of the theoretical framework and experimental methods used to elucidate the detailed mechanism of gas phase elementary reactions.Table of Contents1. Introduction ; 2. Potential energy surfaces ; 3. The differential cross-section ; 4. State specific cross-sections ; 5. Microcanonical rate coefficients ; 6. Thermal rate coefficients ; 7. Appendices: Classical elastic scattering of two atoms ; Quantum mechanical reaction cross-section ; Cumulative reaction probability ; Background reading ; References

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Book SynopsisOriginally published in 2003, this is the second edition of a title that was called 'the most beautiful chemistry book ever written'. In it, we see the molecules responsible for the experiences of our everyday life - including fabrics, drugs, plastics, explosives, detergents, fragrances, tastes, and sex. With engaging prose Peter Atkins gives a non-technical account of an incredible range of aspects of the world around us, showing unexpected connections, and giving an insight into how this amazing world can be understood in terms of the atoms and molecules from which it is built. The second edition includes dozens of extra molecules, graphical presentation, and an even more accessible and enthralling account of the molecules themselves.Trade Review'… the book is a treasure trove, and I defy anyone not to find some new and surprising fact about a subject thought familiar.' Chemistry and Industry'We need to be reminded that matter, ordinary matter, is mysterious and magical … In Atkins' delightful book, the Cinderella of chemistry begins to look a lot like a beautiful princess.' The Boston GlobeFrom the first edition: 'This is undoubtedly the most beautiful chemistry book ever written …' New Scientist'The cast list is sublimely eclectic: from corn to cannabis and from silk to civet cats; from vanilla to Viagra, and from the smell of death to the start of life … this thoroughly readable, handsomely illustrated work - less a formal textbook, more a vade-mecum of chemical diversity - should encourage many more people to fiddle with compounds. Chemists' shelves should stock it. Chemistry World'The author's deep enthusiasm for his discipline … is unmistakably felt throughout this beautifully produced volume.' The Chemical EducatorTable of ContentsPreface; Introduction; 1. Simple substances; 2. Fuels, fats and soaps; 3. Synthetic and natural polymers; 4. Taste, smell, and pain; 5. Sight and colour; 6. The light and the dark; 7. Life.

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Book SynopsisStudents are naturally drawn to quantum science by the intriguing behaviors of small particles. However, they can also be intimidated by the lengthy and complicated treatment found in the classroom. Understanding Quantum Science: A Concise Primer for Students of Chemistry, Biochemistry, and Physics is a highly accessible book that offers students an opportunity to grasp the most fascinating of quantum topics, without the intimidation. To be sure, math is necessary, but it is introduced as needed and kept concise. The emphasis is on the science: a certain differential equation can be solved, and when it is, we find the energies that hydrogen atom electrons are allowed to have. Each concept is developed in this manner, keeping focus on how and why it arises, and on the intriguing consequences.This book provides a brief tour of some of the wonders of quantum science. But it is more than that, it is designed to be the most concise tour possible that truly explains hTable of ContentsThe Basics1 Introducing Quantum Mechanics2 The Schrödinger Equation 3 Deriving the Schröinger Equation 4 Operators, Oscillations, Uncertainty, and Quanta5 Separation of Variables6 ψ(x): General Conditions, Normalization, Bra-ketsOne-Dimensional Potentials7 Solving the TISE for the Simplest Potentials8 The One-Dimensional Particle in a Box9 The Formal Postulates of Quantum Mechanics10 Simple Harmonic Oscillator (SHO): V = ½ kx2Approximation Methods11 Time-Independent Perturbation Theory (TIPT)12 Time-Dependent Perturbation Theory (TDPT)13 Variational MethodThree-Dimensional Space: Atoms and Molecules14 Generalization to 3D15 Angular Momentum16 H-Atom: Solving the Radial TISE17 Introduction to Multi-Electron Atoms, Molecules, and Spectroscopy

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Book SynopsisIons are ubiquitous in chemical, technological, ecological and biological processes. Characterizing their role in these processes in the first place requires the evaluation of the thermodynamic parameters associated with the solvation of a given ion. However, due to the constraint of electroneutrality, the involvement of surface effects and the ambiguous connection between microscopic and macroscopic descriptions, the determination of single-ion solvation properties via both experimental and theoretical approaches has turned out to be a very difficult and highly controversial problem. This unique book provides an up-to-date, compact and consistent account of the research field of single-ion solvation thermodynamics that has over one hundred years of history and still remains largely unsolved. By reviewing the various approaches employed to date, establishing the relevant connections between single-ion thermodynamics and electrochemistry, resolving conceptual ambiguities, and giving an exhaustive data compilation (in the context of alkali and halide hydration), this book provides a consistent synthesis, in depth understanding and clarification of a large and sometimes very confusing research field. The book is primarily aimed at researchers (professors, postgraduates, graduates, and industrial researchers) concerned with processes involving ionic solvation properties (these are ubiquitous, eg. in physical/organic/analytical chemistry, electrochemistry, biochemistry, pharmacology, geology, and ecology). Because of the concept definitions and data compilations it contains, it is also a useful reference book to have in a university library. Finally, it may be of general interest to anyone wanting to learn more about ions and solvation. Key features: - discusses both experimental and theoretical approaches, and establishes the connection between them - provides both an account of the past research (covering over one hundred years) and a discussion of current directions (in particular on the theoretical side) - involves a comprehensive reference list of over 2000 citations - employs a very consistent notation (including table of symbols and unambiguous definitions of all introduced quantities) - provides a discussion and clarification of ambiguous concepts (ie. concepts that have not been defined clearly, or have been defined differently by different authors, leading to confusion in past literature) - encompasses an exhaustive data compilation (in the restricted context of alkali and halide hydration), along with recommended values (after critical analysis of this literature data) - is illustrated by a number of synoptic colour figures, that will help the reader to grasp the connections between different concepts in one single pictureTrade Review'This book gives a comprehensive survey of principles, theory and experimental aspects of single ion solvation.''the authors make extensive use of numbered lists of points. I found that this type of presentation works well.''It is this combination of comprehensive lists and personal recommendations that will make the book particularly valuable.''I recommend this book to all those who use ions and hope that it will be purchased by every chemistry research library.' * Ruth Lynden-Bell *"offers the best discussion I've seen of the subject's complexities and subtleties. The book's careful explanations should make its readers much more comfortable in tackling the thorny issues""It is hard to overemphasize the high quality of the writing" * Donald G Truhlar *Table of ContentsChapter 1: Introduction; Chapter 2: Fundamental problems; Chapter 3: Concepts and definitions; Chapter 4: Methods; Chapter 5: Results; Chapter 6: Conclusion

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Book SynopsisDiscrete Element Methods (DEM) is a numerical technique for analysing the mechanics and physics of particulate systems. Originated in the late seventies for analysing geotechnical problems, it has seen significant development and is now employed extensively across disciplines. Produced in celebration of the 70th Birthday of Colin Thornton, this book contains a selection of papers concerning advances in discrete element modelling which were presented at the International Symposium on Discrete Element Modelling of Particulate Media held at Birmingham, UK on 28-30th March, 2012. The book showcases the wide application of discrete element modelling in gas-solid fluidisation, particulate flows, liquid-solid systems and quasi-static behaviour. It also reports the recent advancement in coupled DEM with computational fluid dynamics, Lattice Boltzmann Methods for multiphase systems and the novel application of DEM in contact electrification and fracture of granular systems. Aimed at research communities dealing with this technique in the powder handling and formulation industries, this will be a welcomed addition to the literature in this area.Table of ContentsTwo-Phase Systems; Cohesive Systems; Granular Flows; Quasi-Static Deformation; Subject Index

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Book SynopsisThe field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the myriad complex phenomena that are critical to catalyst behaviour under reaction conditions. This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis. Each method is supported with applied examples selected by the author, proving to be a more substantial resource than the existing literature. Both existing a possible future high-impact techniques are presented. An essential reference to anyone working in the field, the book's editors share more than two decade's of experience in computational catalysis and have brought together an impressive array of contributors. The book is written to ensure postgraduates and professionals will benefit from this one-stop resource on the cutting-edge of the field.Table of ContentsCharge transfer or reactive potentials; Ab initio thermodynamics; First-principles based microkinetic modelling; Adaptive kinetic Monte Carlo; Computational catalyst screening; Enantioselective catalysis; Dynamics of Surface Reactions; Advances in DFT functionals for catalysis; Modelling highly correlated systems in heterogeneous catalysis

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Book SynopsisThis textbook facilitates students’ ability to apply fundamental principles and concepts in classical thermodynamics to solve challenging problems relevant to industry and everyday life. It also introduces the reader to the fundamentals of statistical mechanics, including understanding how the microscopic properties of atoms and molecules, and their associated intermolecular interactions, can be accounted for to calculate various average properties of macroscopic systems. The author emphasizes application of the fundamental principles outlined above to the calculation of a variety of thermodynamic properties, to the estimation of conversion efficiencies for work production by heat interactions, and to the solution of practical thermodynamic problems related to the behavior of non-ideal pure fluids and fluid mixtures, including phase equilibria and chemical reaction equilibria. The book contains detailed solutions to many challenging sample problems in classical thermodynamics and statistical mechanics that will help the reader crystallize the material taught. Class-tested and perfected over 30 years of use by nine-time Best Teaching Award recipient Professor Daniel Blankschtein of the Department of Chemical Engineering at MIT, the book is ideal for students of Chemical and Mechanical Engineering, Chemistry, and Materials Science, who will benefit greatly from in-depth discussions and pedagogical explanations of key concepts. Distills critical concepts, methods, and applications from leading full-length textbooks, along with the author’s own deep understanding of the material taught, into a concise yet rigorous graduate and advanced undergraduate text; Enriches the standard curriculum with succinct, problem-based learning strategies derived from the content of 50 lectures given over the years in the Department of Chemical Engineering at MIT; Reinforces concepts covered with detailed solutions to illuminating and challenging homework problems. Table of ContentsLecture 1:Book Overview.- Lecture 2:Basic Concepts and Definitions.- Lecture 3:First Law - Closed Systems: Derivation.- Lecture 4:First Law - Closed Systems: Derivation, Solution to Sample Problem 1.- Lecture 5:First Law - Closed Systems: Solution to Sample Problem 1, Continued.- Lecture 6:First Law - Open Systems: Derivation, Solution to Sample Problem 2.- Lecture 7:Second-Law Concepts.- Lecture 8:Heat Engine, Carnot Efficiency.- Lecture 9:Entropy, Reversibility.- Lecture 10:The Second Law of Thermodynamics, Maximum Work.- Lecture 11:The Combined First and Second Laws of Thermodynamics, Availability.- Lecture 12:Flow Work, Solution to Sample Problem 3.- Lecture 13:Fundamental Equations.- Lecture 14:Manipulation of Partial Derivatives.- Lecture 15:Gibbs Free Energy Formulation.- Lecture 16:Evaluation of Thermodynamic Data.- Lecture 17:Equation of State (EOS), Binodal, Spinodal, Critical Point.- Lecture 18:Principle of Corresponding States.- Lecture 19:Departure Functions.- Lecture 20:Review for Part I.-  .- Lecture 21:Extensive and Intensive Mixture Properties, Partial Molar Properties.- Lecture 22:Generalized Gibbs-Duhem Relations for Mixtures, Calculation of Partial Molar Properties.- Lecture 23:Mixture EOS, Mixture Departure Functions, Ideal-Gas Mixtures, Ideal Solutions.- Lecture 24:Mixing Functions, Excess Functions.- Lecture 25:Fugacity, Fugacity Coefficient.- Lecture 26:Activity, Activity Coefficient.- Lecture 27:Criteria of Phase Equilibria, Gibbs Phase Rule.- Lecture 28:Applications of the Gibbs Phase Rule, Azeotrope.- Lecture 29:Differential Approach to Phase Equilibria, Pressure-Temperature-Composition Relations, Clausius-Clapeyron Equation.- Lecture 30:Integral Approach to Phase Equilibria, Composition Models.- Lecture 31:Chemical Equilibria: Stoichiometric Formulation.- Lecture 32:Equilibrium Constants for Gas-Phase and Condensed-Phase Reactions.- Lecture 33:Response of Chemical Reactions to Temperature, Le Chatelier’s Principle.- Lecture 34:Response of Chemical Reactions to Pressure, Applications.- Lecture 35:Gibbs Phase Rule for Chemically- Reacting Systems, Applications.- Lecture 36:Effect of Chemical Equilibrium on Thermodynamic Properties.- Lecture 37:Review for Part II.- Lecture 38:Quantum Statistical Mechanics, Canonical Ensemble, Probability and the Boltzmann Factor, Canonical Partition Function.- Lecture 39:Calculation of Thermodynamic Properties from the Canonical Partition Function, Treatment of Distinguishable and Indistinguishable Molecules.- Lecture 40:Translational, Vibrational, Rotational, and Electronic Partition Functions of Ideal Gases.- Lecture 41:Calculation of Thermodynamic Properties of Ideal Gases from the Partition Functions.- Lecture 42:Microcanonical Ensemble, Statistical Mechanical Definition and Interpretation of Entropy and Work.- Lecture 43:Statistical Mechanical Interpretation of the First, Second, and Third Laws of Thermodynamics.- .- Lecture 44:Grand Canonical Ensemble, Statistical Fluctuations.- Lecture 45:Classical Statistical Mechanics.- Lecture 46:Configurational Integral, Statistical Mechanical Derivation of the Virial Equation of State.- Lecture 47:Virial Coefficients in the Classical Limit, Statistical Mechanical Derivation of the van der Waals Equation of State.- Lecture 48:Statistical Mechanical Treatment of Chemical Equilibrium.- Lecture 49:Statistical Mechanical Treatment of Binary Mixtures.- Lecture 50:Review for Part III and Book Overview.

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Book SynopsisThis is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry.

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Book Synopsis"Chemists familiar with conventional quantum mechanics will applaud and benefit greatly from this particularly instructive, thorough and clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications. Users of DFT for structure, energy, and molecular property computations, as well as reaction mechanism studies, are guided to the optimum choices of the most effective methods. Well done!" Paul von Rague Schleyer "A conspicuous hole in the computational chemist's library is nicely filled by this book, which provides a wide-ranging and pragmatic view of the subject.[...It] should justifiably become the favorite text on the subject for practioneers who aim to use DFT to solve chemical problems." J. F. Stanton, J. Am. Chem. Soc. "The authors' aim is to guide the chemist through basic theoretical and related technical aspects of DFT at an easy-to-understand theoretical level. They succeed admirably." P. C. H. Mitchell, Appl. Organomet. Chem. "The authors have done an excellent service to the chemical community. [...] A Chemist's Guide to Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using DFT approaches to solve chemical problems." M. Kaupp, Angew. Chem. Table of ContentsPART A: THE DEFINITION OF THE MODEL Elementary Quantum Chemistry Electron Density and Hole Functions The Electron Density as Basic Variable: Early Attempts The Hohenberg-Kohn Theorems The Kohn-Sham Approach The Quest for Approximate Exchange-Correlation Functionals The Basic Machinery of Density Functional Programs PART B: THE PERFORMANCE OF THE MODEL Molecular Structures and Vibrational Frequencies Relative Energies and Thermochemistry Electric Properties Magnetic Properties Hydrogen Bonds and Weakly Bound Systems Chemical Reactivity: Exploration of Potential Energy Surfaces

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Book SynopsisKinetic Monte Carlo (kMC) simulations still represent a quite new area of research, with a rapidly growing number of publications. Broadly speaking, kMC can be applied to any system describable as a set of minima of a potential-energy surface, the evolution of which will then be regarded as hops from one minimum to a neighboring one. The hops in kMC are modeled as stochastic processes and the algorithms use random numbers to determine at which times the hops occur and to which neighboring minimum they go. Sometimes this approach is also called dynamic MC or Stochastic Simulation Algorithm, in particular when it is applied to solving macroscopic rate equations. This book has two objectives. First, it is a primer on the kMC method (predominantly using the lattice-gas model) and thus much of the book will also be useful for applications other than to surface reactions. Second, it is intended to teach the reader what can be learned from kMC simulations of surface reaction kinetics. With these goals in mind, the present text is conceived as a self-contained introduction for students and non-specialist researchers alike who are interested in entering the field and learning about the topic from scratch.Trade ReviewFrom the reviews:“This book is a good introduction to the kinetic Monte Carlo (kMC) simulation of surface reactions. … the basic ideas of the kMC method are presented very clearly and understandably for non-specialists. Using simple models and many practical examples makes the book useful not only for specialists but also for those just getting started with the kinetic Monte Carlo method.” (Stefan K. Stefanov, Mathematical Reviews, February, 2013)“The author uses the kinetic Monte Carlo (kMC) method to examine surface reactions. … The author formulates two goals of this book. The first one is to show that the kMC method can also be applied to phenomena other than surface reactions. Secondly, the reader is informed of what kind of surface-reaction kinetics could be examined with the help of kMC simulations. The book will be of interest to students and newcomers in the field of surface reactions.” (A. V. Fedorov, zbMATH, Vol. 1272, 2013)Table of ContentsIntroduction.- Stochastic Model for the Description of Surface Reaction Systems.- Kinetic Monte Carlo Algorithms.- How to Get Kinetic Parameters.- Modeling Surface Reactions I.- Modeling Surface Reactions II.- Examples.- New Developments.- Glossary.- Index.

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Book Synopsis'Clary's account makes for fascinating reading, not least because of its clear style and copious citation of primary sources and original scientific articles. The author provides a compelling narrative of … Schrödinger's departure in 1933 from a highly eminent position at the University of Berlin to a precarious, untenured position at Magdalen College … with political and scientific considerations deftly woven together.' [Read Full Review]ScienceErwin Schrödinger was one of the greatest scientists of all time but it is not widely known that he was a Fellow at Magdalen College, Oxford in the 1930s. This book is an authoritative account of Schrödinger's time in Oxford by Sir David Clary, an expert on quantum chemistry and a former President of Magdalen College, who describes Schrödinger's remarkable life and scientific contributions in a language that can be understood by all. Through access to many unpublished manuscripts, the author reveals in unprecedented detail the events leading up to Schrödinger's sudden departure from Berlin in 1933, his arrival in Oxford and award of the Nobel Prize, his dramatic escape from the Nazis in Austria to return to Oxford, and his urgent flight from Belgium to Dublin at the start of the Second World War.The book presents many acute observations from Schrödinger's wife Anny and his daughter Ruth, who was born in Oxford and became an acquaintance of the author in the last years of her life. It also includes a remarkable letter sent to Schrödinger in Oxford from Adolf Hitler, thanking him for his services to the state as a professor in Berlin. Schrödinger's intense interactions with other great scientists who were also refugees during this period, including Albert Einstein and Max Born, are examined in the context of the chaotic political atmosphere of the time. Fascinating anecdotes of how this flamboyant Austrian scientist interacted with the President and Fellows of a highly traditional Oxford College in the 1930s are a novel feature of the book.A gripping and intimate narrative of one of the most colourful scientists in history, Schrödinger in Oxford explains how his revolutionary breakthrough in quantum mechanics has become such a central feature in 21st century science.

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Book SynopsisStill a best-selling text after a remarkable twenty-four years in print, Don McQuarrie has updated his landmark Quantum Chemistry into a keenly anticipated second edition. Perhaps the biggest change in the years since the first edition appeared is the proliferation of computational chemistry programs that are available to calculate molecular properties. McQuarrie has presented step-by-step SCF calculations of a helium atom in Chapter 9 and a hydrogen molecule in Chapter 10, in addition to including an entire chapter on the Hartree-Fock method and post-Hartree-Fock methods for the calculation of molecular properties. Most molecular calculations nowadays use Gaussian orbitals, and they are introduced here along with the common notation such as HF / STO-6G and HF / 6-31G** to describe the types of calculations involving Gaussian orbitals. The final sections discuss configuration interaction, coupled-cluster theory and density functional theory, at least semi-quantitatively, so that the re

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Book SynopsisThis volume introduces readers to some of the latest research applications of physical chemistry. The compilation of this volume was motived by the tremendous increase of useful research work in the field of physical chemistry and related subjects in recent years, and the need for communication between physical chemists, physicists, and biophysicists. This volume reflects the huge breadth and diversity in research and the applications in physical chemistry and physical chemistry techniques, providing case studies that are tailored to particular research interests. It examines the industrial processes for emerging materials, determines practical use under a wide range of conditions, and establishes what is needed to produce a new generation of materials.Table of ContentsPreface; Pain Face, Science and Ethics, Hot, Spicy, Fresh, Aspirin, Opioids and Laws; Antitumour, Pancracine, Patchouli, Antifungal and Caryophyllene; Review: Possible Fields of Metal Carbon Mesoscopic Composites Application; Antibiotic Sensitivity of Staphylococcus aureus from Prosopis juliflora, Cassia occidentalis and Tephrosia purpurea; Effect of Liquid Formulation of Azotobacter vinelandii on germination of Vigna radiate (Mung Beans); Microwave in Pharmaceutical Processes; Index.

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Book SynopsisThis book presents new and important research from around the world in quantum chemistry which is a branch of theoretical chemistry. Quantum chemistry applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behaviour of atoms and molecules as pertaining to their reactivity is one of the applications of quantum chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry.

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Book SynopsisThis book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.Trade ReviewThe theory of atoms, molecules and solids is largely dependent on good approximate solutions to appropriate quantum mechanical many-electron systems. Thus the appearance in recent years, of a new practical way to generate such solutions has met with considerable interest. The method is the density-functional method (DFT) in the local density approximation (LDA). . . . R.G. Parr and W. Yang are experienced professionals in this area . . . Their book is a thorough and solid introduction to the DFT. . . . I found the book well written, accurate and helpful. I recommend it. * Annual Nuclear Energy *Gives an excellent summary of the foundations and, much more briefly, of some of the applications of this electron density theory . . . . well written and important book. * The Times Higher Education Supplement *The author's goal of giving 'a coherent account of the (density-functional) theory as it stands today' has been attained in this excellent book. * Theoretica Chimica Acta *This book is an excellent rigorous introduction to the ideas of density functional theory, couched in the language of density matrices that is familiar to theoretical chemists. It is well-written and authoritative, fills a void in the literature, and should be part of the library of practicing theoretical chemists and physicists. * Journal of the American Chemical Society *In the book, Parr summarizes, in a rigorous and fairly mathematical way, the basic theorems related to the density-functional method. Much emphasis is placed on a thorough review of the work done by his own students.. . . Basic principles are emphasized and explained in elegant mathematical detail. Various approximations of the exchange and correlation potential are carefully examined. The book provides the essential perspective and background needed by an investigator who wants to continue to progress in the field. * American Scientist *Table of Contents1. Elementary Wave Mechanics ; 2. Density Matrices ; 3. Density-Functional Theory ; 4. The Chemical Potential ; 5. Chemical Potential Derivatives ; 6. Thomas-Fermi and Related Models ; 7. The Kohn-Sham Method: Basic Principles ; 8. The Kohn-Sham Method: Elaboration ; 9. Extensions ; 10. Aspects of Atoms and Molecules ; 11. Miscellany

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Book SynopsisThis book introduces relativistic methods in quantum chemistry to non-experts and students. Its five sections cover classically relativity background; the Dirac question; four component methods, including symmetry, correlation, and properties; approximate methods, including perturbation theory, transformed Hamiltonians, regular approximations, matrix approximations, and pseudopotential methods; and an overview of relativistic effects on bonding.Trade ReviewI consider this to be an excellent and surprisingly affordable text. Above and beyond the copious scientific content and the clear exposition, the authors and publisher have obviously been extremely careful in the production process-the equations and text appear essentially error-free. Anyone looking for a comprehensive and practical reference with respect to relativistic quantum theory will be well served by this volume.This book is an excellent guide to the theoretical background and the computational application of relativistic quantum chemistry. It lives up to the claim of being readable by the non-relativistic quantum chemist, and I can recommend it to anyone interested in using or developing these methods. * Chemistry World *Table of ContentsPART I: Foundations 1: Introduction 2: Basic Special Relativity 3: Relativistic Electromagnetic Interactions PART II: The Dirac Equation: Solutions and Properties 4: The Dirac Equation 5: Negative-Energy States and Quantum Electrodynamics 6: Relativistic Symmetry 7: One-Electron Atoms 8: Properties of Relativistic Mean-Field Theory PART III: Four-Component Methodology 9: Operators, Matrix Elements and Wave Functions under Time Reversal Symmetry 10: Matrices and Wave Functions under Double-Group Symmetry 11: Basis Set Expansions of Relativistic Electronic Wave Functions 12: Correlation Methods 13: Molecular properties 14: Density Functional Approaches to Relativistic Quantum Mechanics PART IV: Approximations to the Dirac equation 15: Spin Separation and the Modified Dirac Equation 16: Unitary Transformations of the Dirac Hamiltonian 17: Perturbation Methods 18: Regular Approximations 19: Matrix Approximations 20: Core Approximations 21: Spin-orbit Configuration Interaction Methods PART V: The Nature of the Relativistic Chemical Bond 22: Relativistic Effects on Molecular Bonding and Structure Appendix A: Four-vector Quantities Appendix B: Vector Relations Appendix C: Elements of Group Theory Appendix D: Group Tables Appendix E: Change of Metric for Modified Wave Functions Appendix F: Two-Electron Gauge Terms for the Modified Dirac Operator Appendix G: The Second-Order Term of the Douglas-Kroll Expansion Appendix H: Transformed Operators for Electric and Magnetic Properties Appendix I: Gauge Term Contributions from the Breit Interaction to the Breit- Pauli Hamiltonian Appendix J: Approximations in Relativistic Density Functional Theory Appendix K: The Cowan-Griffin and Wood-Boring Equations. Appendix L: Supplementary Reading Bibliography

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Book SynopsisBy uniting basic concepts in equilibrium and time-dependent statistical mechanics with modern computational techniques, the book provides a comprehensive view of how theory proceeds from concepts to model construction to practical algorithms.

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Book SynopsisQuantum mechanics - central not only to physics, but also to chemistry, materials science, and other fields - is notoriously abstract and difficult. Essential Quantum Mechanics is a uniquely concise and explanatory book that fills the gap between introductory and advanced courses, between popularizations and technical treatises.By focusing on the fundamental structure, concepts, and methods of quantum mechanics, this introductory yet sophisticated work emphasizes both physical and mathematical understanding. A modern perspective is adopted throughout - the goal, in part, being to gain entry into the world of ''real'' quantum mechanics, as used by practicing scientists.With over 60 original problems, Essential Quantum Mechanics is suitable as either a text or a reference. It will be invaluable to physics students as well as chemists, electrical engineers, philosophers, and others whose work is impacted by quantum mechanics, or who simply wish to better understand this fascinating subjecTrade ReviewVery well written, clear and to the point, and just at the right level to fill the regrettable gap between the maths-free popular books on quantum mechanics and the full courses in most textbooks. * Jeremy Butterfield, University of Cambridge *This book should be useful for undergraduate and graduate students in quantum mechanics, mathematics, materials science and Chemistry. * CERN Courier, June 2008. *If you teach quantum mechanics, you should read this book. If you are studying quantum mechanics, you should read this book. If you are vaguely interested in quantum mechanics, you should read this book. Everyone should read this book. Why? Because in this book you will find the fundamentals and the structure of quantum mechanics explained directly and clearly, with you in mind, without the naive tone of those common popularizations centered on the weirdness of the quantum [...] I wish I had had this little book (200 pages!) when I started studying quantum mechanics. [...] I find this book suitable as an uncluttered textbook for an Introduction to quantum mechanics undergraduate course in physics and engineering. * David J. Santos, Mathematical Reviews *Table of Contents1. Introduction: Three Worlds ; 2. The Quantum Postulates ; 3. What is a Quantum State? ; 4. The Structure of Quantum States ; 5. Operators ; 6. Matrix Mechanics ; 7. Commutators and Uncertainty Relations ; 8. Angular Momentum ; 9. The Time-independent Schrodinger Equation ; 10. Why is the State Complex? ; 11. Time Evolution ; 12. Wavefunctions ; Appendices

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Book SynopsisThis textbook presents quantum mechanics at the junior/senior undergraduate level. It is unique in that it describes not only quantum theory, but also presents five laboratories that explore truly modern aspects of quantum mechanics. These laboratories include proving that light contains photons, single-photon interference, and tests of local realism.The text begins by presenting the classical theory of polarization, moving on to describe the quantum theory of polarization. Analogies between the two theories minimize conceptual difficulties that students typically have when first presented with quantum mechanics. Furthermore, because the laboratories involve studying photons, using photon polarization as a prototypical quantum system allows the laboratory work to be closely integrated with the coursework.Polarization represents a two-dimensional quantum system, so the introduction to quantum mechanics uses two-dimensional state vectors and operators. This allows students to become comfortable with the mathematics of a relatively simple system, before moving on to more complicated systems. After describing polarization, the text goes on to describe spin systems, time evolution, continuous variable systems (particle in a box, harmonic oscillator, hydrogen atom, etc.), and perturbation theory.The book also includes chapters which describe material that is frequently absent from undergraduate texts: quantum measurement, entanglement, quantum field theory and quantum information. This material is connected not only to the laboratories described in the text, but also to other recent experiments. Other subjects covered that do not often make their way into undergraduate texts are coherence, complementarity, mixed states, the density operator and coherent states.Supplementary material includes further details about implementing the laboratories, including parts lists and software for running the experiments. Computer simulations of some of the experiments are available as well. A solutions manual for end-of-chapter problems is available to instructors.Trade ReviewI think this is an excellent text, and I recommend it strongly for an advanced undergraduate course in quantum mechanics. * mark Fox, University of Sheffield, Contemporary Science *Table of ContentsPreface ; Table of Symbols ; 1 Mathematical Preliminaries ; 2 Classical Description of Polarization ; 3 Quantum States ; 4 Operators ; 5 Measurement ; 6 Spin-1/2 ; 7 Angular Momentum and Rotation ; 8 Two-Particle Systems and Entanglement ; 9 Time Evolution and the Schrodinger Equation ; 10 Position and Momentum ; 11 Wave Mechanics and the Schrodinger Equation ; 12 The Harmonic Oscillator ; 13 Wave Mechanics in Three Dimensions ; 14 Time-Independent Perturbation Theory ; 15 Time-Dependent Perturbation Theory ; 16 Quantum Fields ; 17 Quantum Information ; Laboratories ; Getting Started ; Before Lab ; Important Laboratory Safety Tips ; Lab 1: Spontaneous Parametric Downconversion ; Lab 2: 'Proof' of the Existence of Photons ; Lab 3: Single Photon Interference ; Lab 4: Quantum State Measurement ; Lab 5: Testing Local Realism

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a huge range and FREE tracked UK delivery on ALL orders.

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a huge range and FREE tracked UK delivery on ALL orders.

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