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Ideas of Quantum Chemistry

Ideas of Quantum Chemistry
  • Author : Lucjan Piela
  • Publisher :Unknown
  • Release Date :2006-11-28
  • Total pages :1120
  • ISBN : 0080466761
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Summary : Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics

Ideas of Quantum Chemistry

Ideas of Quantum Chemistry
  • Author : Lucjan Piela
  • Publisher :Unknown
  • Release Date :2013-11-21
  • Total pages :1078
  • ISBN : 9780444594570
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Summary : Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. From the Schroedinger equation to electronic and nuclear motion to intermolecular interactions, this book covers the primary quantum underpinnings of chemical systems. The structure of the book (a TREE-form) emphasizes the logical relationships among various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field. Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestible sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. An appendix on the Internet supplements this book. Presents the widest range of quantum chemical problems covered in one book Unique structure allows material to be tailored to the specific needs of the reader Informal language facilitates the understanding of difficult topics

Ideas of Quantum Chemistry

Ideas of Quantum Chemistry
  • Author : Lucjan Piela
  • Publisher :Unknown
  • Release Date :2020-01-11
  • Total pages :795
  • ISBN : 9780444642479
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Summary : Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. Organized into digestible sections and written in an accessible style, it answers questions, highlighting the most important conclusions and essential mathematical formulae. Beginning with an introduction to the magic of quantum mechanics, the book goes on to review such key topics as the Schrödinger Equation, exact solutions, and fundamental approximate methods. The crucial concept of molecular shape is then discussed, followed by the motion of nuclei and the orbital model of electronic structure. This updated volume covers the latest developments in the field and can be used either on its own as a detailed introduction to quantum chemistry or in combination with Volume Two to give a complete overview of the field. Provides fully updated coverage on an extensive range of both foundational and complex topics Uses an innovative structure to emphasize relationships between topics and help readers tailor their own path through the book Includes new sections on Time-Energy Uncertainty and Virial Theorem

Quantum Chemistry

Quantum Chemistry
  • Author : Ajit Thakkar
  • Publisher :Unknown
  • Release Date :2017-10-03
  • Total pages :135
  • ISBN : 9781681746388
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Summary : This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.

Modern Quantum Chemistry

Modern Quantum Chemistry
  • Author : Attila Szabo,Neil S. Ostlund
  • Publisher :Unknown
  • Release Date :2012-06-08
  • Total pages :480
  • ISBN : 9780486134598
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Summary : This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.

Principles and Applications of Quantum Chemistry

Principles and Applications of Quantum Chemistry
  • Author : V.P. Gupta
  • Publisher :Unknown
  • Release Date :2015-10-15
  • Total pages :478
  • ISBN : 9780128035016
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Summary : Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Simplified mathematical content and derivations for reader understanding Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) Accessible level for students and researchers interested in the use of quantum chemistry tools

Contemporary Quantum Chemistry

Contemporary Quantum Chemistry
  • Author : J. Goodisman
  • Publisher :Unknown
  • Release Date :2012-12-06
  • Total pages :376
  • ISBN : 9781468422689
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Summary : Some knowledge of the principles of quantum mechanics and how they are applied to theoretical chemistry, it is generally agreed, should be part of the education of all chemists. This instruction in quantum chemistry is either added to the more traditional topics of physical chemistry or given separately; at Syracuse University it forms the third semester of the physical chemistry sequence. While a wide variety of textbooks and monographs on the subject of quantum chemistry exists, the author of the present text found that none of them was satisfactory for his purposes, i. e. , none fit his ideas of what subjects should be discussed and in what way. This book is presented with the hope that others with similar experiences will agree with him and endorse his conclusions. The undergraduate student to whom our attentions are directed is a chemistry major, but probably will not go on to graduate school in physical chemistry. He may take several more chemistry courses as an undergraduate and then seek a position in industry, or perhaps he will do graduate work in organic or inorganic chemistry. (Of course, one never stops hoping that, as a result of this first course, he will decide to learn more quantum chem istry.

Quantum Mechanics

Quantum Mechanics
  • Author : Nouredine Zettili
  • Publisher :Unknown
  • Release Date :2009-01-22
  • Total pages :688
  • ISBN : 9780470746561
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Summary : Quantum Mechanics: Concepts and Applications provides a clear, balanced and modern introduction to the subject. Written with the student’s background and ability in mind the book takes an innovative approach to quantum mechanics by combining the essential elements of the theory with the practical applications: it is therefore both a textbook and a problem solving book in one self-contained volume. Carefully structured, the book starts with the experimental basis of quantum mechanics and then discusses its mathematical tools. Subsequent chapters cover the formal foundations of the subject, the exact solutions of the Schrödinger equation for one and three dimensional potentials, time-independent and time-dependent approximation methods, and finally, the theory of scattering. The text is richly illustrated throughout with many worked examples and numerous problems with step-by-step solutions designed to help the reader master the machinery of quantum mechanics. The new edition has been completely updated and a solutions manual is available on request. Suitable for senior undergradutate courses and graduate courses.

Introduction to Quantum Mechanics with Applications to Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry
  • Author : Linus Pauling,E. Bright Wilson
  • Publisher :Unknown
  • Release Date :2012-06-08
  • Total pages :496
  • ISBN : 9780486134932
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Summary : Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.

Quantum Chemistry Atoms Molecules

Quantum Chemistry Atoms Molecules
  • Author : Philip S. C. Matthews,Philip S. Matthews,Matthews
  • Publisher :Unknown
  • Release Date :1986-12-11
  • Total pages :167
  • ISBN : 052124854X
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Summary : In this book, Dr Matthews emphasises the fundamental ideas of quantum theory as they relate to mainstream areas of chemistry such as bonding and spectroscopy; elementary ideas on the use of symmetry are also included. No prior knowledge of quantum theory is assumed, and considerable help is given to the student in understanding the mathematics that is involved. Much of this mathematics is integrated into the text, but the more intricate portions are to be found in separate boxes; these can be left on a first reading and returned to later. There are also questions and problems at the end of nearly every section, and these are designed to test the student's understanding of the text and to give fresh insights into the work; full answers are provided.

Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry
  • Author : David B. Cook
  • Publisher :Unknown
  • Release Date :2005-08-02
  • Total pages :805
  • ISBN : 9780486443072
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Summary : This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.

Experimental Quantum Chemistry

Experimental Quantum Chemistry
  • Author : Peter Hedvig (chimiste)
  • Publisher :Unknown
  • Release Date :1975
  • Total pages :533
  • ISBN : UOM:39015038851831
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Summary :

Quantum Mechanics

Quantum Mechanics
  • Author : Shabnam Siddiqui
  • Publisher :Unknown
  • Release Date :2018-10-10
  • Total pages :240
  • ISBN : 9781351840040
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Summary : Quantum mechanics is one of the most challenging subjects to learn. It is challenging because quantum phenomenon is counterintuitive, and the mathematics used to explain such a phenomenon is very abstract, and difficult to grasp. This textbook is an attempt to overcome these challenges. Every chapter presents quantum ideas step- by- step in a structured way with a comparison between quantum and classical concepts. It provides a clear distinction between classical and quantum logic. Conceptual questions are provided after every important section so that the reader can test their understanding at every step. Such an approach aids in preventing misconceptions. Problem solving is not restricted to solving differential equations and integration. But it requires to systematically and creatively analyze a problem, to apply the new and powerful concepts for finding a solution and to understand the physical meaning of the solution. The tutorials on special topics are an effort to teach problem solving by actively engaging the reader in a thinking process, to apply the concepts and to understand the physical meaning of the solution. The simulations are provided for some of the topics. The simulations aid in the visualization of the quantum phenomenon, and for meaningful understanding of the mathematics. This approach may lead to development of "quantum mechanical intuition "as well as learning mathematical techniques for problem solving. Most importantly, the book is not flooded with numerous topics that makes the reader confused and distracted, rather the most important topics are discussed at a deeper level. The understanding of quantum mechanics is incomplete without understanding the early ideas and experiments that lead to the development of the quantum theory. Thus, the first two chapters of the book are dedicated to such topics. The key features of this book are: A simplified, structured, and step-by-step introduction to quantum mechanics. The simplification is attained through use of two-level system, step- by- step discussion of important topics in a simplified language at a deeper level, analogies, and visualization using illustrations and simulations A systematic arrangement of topics, and numerous worked- out examples. The presentation of the structure in the mathematical formalism of quantum mechanics provides clarity in understanding complicated and abstract mathematics. It also helps to understand the distinction between the quantum mechanical and classical approaches Conceptual questions at the end of every important section. The conceptual questions can be used in a classroom as a point of discussion between an instructor and students Tutorials on special topics. Simulations on special topics aid in the visualization of the physical phenomenon, and demonstration of the application of mathematics An in-depth discussion of the wave-particle duality, measurement problem, and their philosophical implications in Chapter 2 provides an understanding of the broader meaning of quantum mechanics

Quantum Chemistry and Dynamics of Excited States

Quantum Chemistry and Dynamics of Excited States
  • Author : Leticia González,Roland Lindh
  • Publisher :Unknown
  • Release Date :2021-02-01
  • Total pages :688
  • ISBN : 9781119417750
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Summary : An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Neither Physics Nor Chemistry

Neither Physics Nor Chemistry
  • Author : Kōstas Gavroglou,Ana Simões
  • Publisher :Unknown
  • Release Date :2012
  • Total pages :351
  • ISBN : 9780262016186
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Summary : The evolution of a discipline at the intersection of physics, chemistry, and mathematics.

MATHEMATICAL CONCEPTS OF QUANTUM MECHANICS

MATHEMATICAL CONCEPTS OF QUANTUM MECHANICS
  • Author : STEPHEN J. GUSTAFSON
  • Publisher :Unknown
  • Release Date :2020
  • Total pages :229
  • ISBN : 9783030595623
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Summary : The book gives a streamlined introduction to quantum mechanics while describing the basic mathematical structures underpinning this discipline. Starting with an overview of key physical experiments illustrating the origin of the physical foundations, the book proceeds with a description of the basic notions of quantum mechanics and their mathematical content. It then makes its way to topics of current interest, specifically those in which mathematics plays an important role. The more advanced topics presented include: many-body systems, modern perturbation theory, path integrals, the theory of resonances, adiabatic theory, geometrical phases, Aharonov-Bohm effect, density functional theory, open systems, the theory of radiation (non-relativistic quantum electrodynamics), and the renormalization group. With different selections of chapters, the book can serve as a text for an introductory, intermediate, or advanced course in quantum mechanics. Some of the sections could be used for introductions to geometrical methods in Quantum Mechanics, to quantum information theory and to quantum electrodynamics and quantum field theory.

Reviews of Modern Quantum Chemistry

Reviews of Modern Quantum Chemistry
  • Author : Kali Das Sen
  • Publisher :Unknown
  • Release Date :2002
  • Total pages :1880
  • ISBN : 9789812775702
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Summary : This important book collects together stateOCoofOCotheOCoart reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry OCo synthesis, structure, reactivity and dynamics OCo is mainly on control . A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities for further research. Reviews of Modern Quantum Chemistry is a joint endeavor, in which renowned scientists from leading universities and research laboratories spanning 22 countries present 59 inOCodepth reviews. Along with a personal introduction written by Professor Walter Kohn, Nobel laureate (Chemistry, 1998), the articles celebrate the scientific contributions of Professor Robert G Parr on the occasion of his 80th birthday. List of Contributors: W Kohn, M Levy, R Pariser, B R Judd, E Lo, B N Plakhutin, A Savin, P Politzer, P Lane, J S Murray, A J Thakkar, S R Gadre, R F Nalewajski, K Jug, M Randic, G Del Re, U Kaldor, E Eliav, A Landau, M Ehara, M Ishida, K Toyota, H Nakatsuji, G Maroulis, A M Mebel, S Mahapatra, R CarbOCoDorca, u Nagy, I A Howard, N H March, SOCoB Liu, R G Pearson, N Watanabe, S TenOCono, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Ludea, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galvin, R Vargas, E Engel, A HAck, R N Schmid, R M Dreizler, J Poater, M Sola, M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Guti(r)rrezOCoOliva, P Jaque, A ToroOCoLabb(r), H Chermette, P Boulet, S Portmann, P Fuentealba, R Contreras, P Geerlings, F De Proft, R Balawender, D P Chong, A Vela, G Merino, F Kootstra, P L de Boeij, R van Leeuwen, J G Snijders, N T Maitra, K Burke, H Appel, E K U Gross, M K Harbola, H F Hameka, C A Daul, I Ciofini, A Bencini, S K Ghosh, A Tachibana, J M CabreraOCoTrujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M KAster, P Calaminici, Z Gmez, U Reveles, J A Alonso, L M Molina, M J Lpez, F Dugue, A Maanes, C A Fahlstrom, J A Nichols, D A Dixon, P A Derosa, A G Zacarias, J M Seminario, D G Kanhere, A Vichare, S A Blundell, ZOCoY Lu, HOCoY Liu, M Elstner, WOCoT Yang, J Muoz, X Fradera, M Orozco, F J Luque, P Tarakeshwar, H M Lee, K S Kim, M Valiev, E J Bylaska, A Gramada, J H Weare, J Brickmann, M Keil, T E Exner, M Hoffmann & J Rychlewski. Contents: Volume I: Applications of the Automorphisms of SO(8) to the Atomic f Shell (B R Judd & E Lo); Probability Distributions and Valence Shells in Atoms (A Savin); Information Theoretical Approaches to Quantum Chemistry (S R Gadre); Quantum Chemical Justification for Clar''s Valence Structures (M Randic); Functional Expansion Approach in Density Functional Theory (S-B Liu); Normconserving Pseudopotentials for the Exact Exchange Functional (E Engel et al.); Volume II: Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework (P K Chattaraj et al.); Fukui Functions and Local Softness (H Chermette et al.); The Nuclear Fukui Function (P Geerlings et al.); Causality in Time-Dependent Density-Functional Theory (M K Harbola); Theoretical Studies of Molecular Magnetism (H F Hameka); Melting in Finite-Sized Systems (D G Kanhere et al.); Density Functional Theory (DFT) and Drug Design (M Hoffmann & J Rychlewski); and other papers. Readership: Researchers and academics in computational, physical, fullerene, industrial, polymer, solid state and theoretical/quantum chemistry; nanoscience, superconductivity & magnetic materials, surface science; atomic, computational and condensed matter physics; and thermodynamics."

Selected Topics in Applications of Quantum Mechanics

Selected Topics in Applications of Quantum Mechanics
  • Author : Mohammad Reza Pahlavani
  • Publisher :Unknown
  • Release Date :2015-05-13
  • Total pages :468
  • ISBN : 9789535121268
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Summary : This book has two sections. The section Selected Topics in Applications of Quantum Mechanics provides seven chapters about different applications of quantum mechanics in science and technology. The section Selected Topics in Foundations of Quantum Mechanics provides seven chapters about the foundations of quantum mechanics. This book is written by a community of expert scientists from different research institutes and universities from all over the world. Without a doubt, quantum mechanics is the greatest discovery of the 20th century. Therefore, its history and foundations are of great interest to scientists and students. This book covers some of the applications of quantum mechanics in nuclear physics, medical science, information technology, atomic physics and material science, as well as selected topics of quantum mechanics through different bases and ideas about quantum mechanics. The basic idea of the publication of this book is to make scientists and researchers, as well as graduate students, familiar with the foundations of quantum mechanics.

Bridge Engineering Handbook, Five Volume Set, Second Edition

Bridge Engineering Handbook, Five Volume Set, Second Edition
  • Author : Wai-Fah Chen,Lian Duan
  • Publisher :Unknown
  • Release Date :2014-01-24
  • Total pages :3130
  • ISBN : 9781482263459
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Summary : Over 140 experts, 14 countries, and 89 chapters are represented in the second edition of the Bridge Engineering Handbook. This extensive collection provides detailed information on bridge engineering, and thoroughly explains the concepts and practical applications surrounding the subject, and also highlights bridges from around the world. Published in five books: Fundamentals, Superstructure Design, Substructure Design, Seismic Design, and Construction and Maintenance, this new edition provides numerous worked-out examples that give readers step-by-step design procedures, includes contributions by leading experts from around the world in their respective areas of bridge engineering, contains 26 completely new chapters, and updates most other chapters. It offers design concepts, specifications, and practice, and presents various types of bridges. The text includes over 2,500 tables, charts, illustrations, and photos. The book covers new, innovative and traditional methods and practices; explores rehabilitation, retrofit, and maintenance; and examines seismic design and building materials. This text is an ideal reference for practicing bridge engineers and consultants (design, construction, maintenance), and can also be used as a reference for students in bridge engineering courses.

Quantum Chemistry

Quantum Chemistry
  • Author : Donald A Mcquarrie
  • Publisher :Unknown
  • Release Date :2007-01-01
  • Total pages :229
  • ISBN : 8176494232
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Summary :

Fundamentals of Quantum Chemistry

Fundamentals of Quantum Chemistry
  • Author : J. E. House
  • Publisher :Unknown
  • Release Date :2004
  • Total pages :291
  • ISBN : 0123567718
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Summary : This is a self-contained student-friendly introduction to the key concepts of quantum chemistry. The math is developed as needed and motivated by the concepts themselves. (Midwest).