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Author : Per Olov Lowdin (1916- ed)
Publisher : Unknown
Page : 578 pages
File Size : 48,9 Mb
Release : 1964
Category : Molecular orbitals
ISBN : OCLC:1110641076
Author : Robert Sanderson Mulliken
Publisher : Unknown
Page : 608 pages
File Size : 53,9 Mb
Release : 1964
Category : Biophysics
ISBN : UOM:39015003430603
Author : Bernard Pullman
Publisher : Unknown
Page : 578 pages
File Size : 44,7 Mb
Release : 2000
Category : Electronic
ISBN : OCLC:959793338
Author : J. Maruani
Publisher : Springer Science & Business Media
Page : 699 pages
File Size : 40,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400928510
Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences
Author : Jean Maruani
Publisher : Springer Science & Business Media
Page : 466 pages
File Size : 54,5 Mb
Release : 1988-12-31
Category : Science
ISBN : 9027725985
Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences
Author : J. Maruani
Publisher : Springer
Page : 732 pages
File Size : 44,8 Mb
Release : 1988-10-31
Category : Gardening
ISBN : UOM:39015021473957
'The book merits a place in any Science Library and I recommend it to anyone who shares the obvious fascination of the writers with molecules and accepts that molecular properties are often best described with the aid of mathematical expressions.' M. Godfrey, Journal of Electroanalytical Chemistry, 269 (1989) ' provide a panoramic view of the status and potential of molecular sciences at the end of the nineteen eighties. This four-volume set represents a great value for any scientific library or private collections. creating a broad-based and rich mini-series on molecular sciences.' Structural Chemistry, 1:5
Author : S.M. Blinder
Publisher : Academic Press
Page : 436 pages
File Size : 45,5 Mb
Release : 2020-10-09
Category : Science
ISBN : 9780128223116
Introduction to Quantum Mechanics, 2nd Edition provides an accessible, fully updated introduction to the principles of quantum mechanics. It outlines the fundamental concepts of quantum theory, discusses how these arose from classic experiments in chemistry and physics, and presents the quantum-mechanical foundations of current scientific developments.Beginning with a solid introduction to the key principles underpinning quantum mechanics in Part 1, the book goes on to expand upon these in Part 2, where fundamental concepts such as molecular structure and chemical bonding are discussed. Finally, Part 3 discusses applications of this quantum theory across some newly developing applications, including chapters on Density Functional Theory, Statistical Thermodynamics and Quantum Computing.Drawing on the extensive experience of its expert author, Introduction to Quantum Mechanics, 2nd Edition is a lucid introduction to the principles of quantum mechanics for anyone new to the field, and a useful refresher on fundamental knowledge and latest developments for those varying degrees of background. Presents a fully updated accounting that reflects the most recent developments in Quantum Theory and its applications Includes new chapters on Special Functions, Density Functional Theory, Statistical Thermodynamics and Quantum Computers Presents additional problems and exercises to further support learning
Author : R. B. Woodward,R. Hoffmann
Publisher : Elsevier
Page : 185 pages
File Size : 49,8 Mb
Release : 2013-10-22
Category : Science
ISBN : 9781483282046
The Conservation of Orbital Symmetry examines the principle of conservation of orbital symmetry and its use. The central content of the principle was that reactions occur readily when there is congruence between orbital symmetry characteristics of reactants and products, and only with difficulty when that congruence does not obtain—or to put it more succinctly, orbital symmetry is conserved in concerted reaction. This principle is expected to endure, whatever the language in which it may be couched, or whatever greater precision may be developed in its application and extension. The book opens with a review of the elementary aspects of the molecular orbital theory of bonding. This is followed by separate chapters on correlation diagrams, the conservation of orbital symmetry, theory of electrocyclic reactions, theory of cycloadditions and cycloreversions, and theory of sigmatropic reactions. Subsequent chapters deal with group transfers and eliminations; secondary conformational effects in concerted cycloaddition reactions; and generalized selection rules for pericyclic reactions.
Author : Mark S. Gordon
Publisher : John Wiley & Sons
Page : 376 pages
File Size : 46,8 Mb
Release : 2017-08-04
Category : Science
ISBN : 9781119129264
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
Author : Victor M. S. Gil
Publisher : Cambridge University Press
Page : 326 pages
File Size : 43,6 Mb
Release : 2000-08-10
Category : Science
ISBN : 0521661676
This text presents a unified and up-to-date discussion of the role of atomic and molecular orbitals in chemistry, from the quantum mechanical foundations to recent developments and applications. Abundantly illustrated, the volume critically establishes the relationships between the more formal quantum mechanical formalisms and the traditional chemical descriptions of chemical bonding. It is mathematically less demanding than most traditional quantum chemistry texts, yet still retains clarity and rigor. This volume is an ideal textbook for any course in which chemistry is a significant part.
Author : Ireneusz Grabowski
Publisher : Springer Nature
Page : 300 pages
File Size : 46,8 Mb
Release : 2024-07-01
Category : Electronic
ISBN : 9783031520785
Author : Peter R. Bergethon
Publisher : Springer Science & Business Media
Page : 581 pages
File Size : 40,6 Mb
Release : 2013-03-14
Category : Science
ISBN : 9781475729634
The objective of this book is to provide a unifying approach to the study of biophysical chemistry for the advanced undergraduate who has had a year of physics, organic chem istry, calculus, and biology. This book began as a revised edition of Biophysical Chemistry: Molecules to Membranes, which Elizabeth Simons and I coauthored. That short volume was written in an attempt to provide a concise text for a one-semester course in biophysical chemistry at the graduate level. The experience of teaching biophysical chemistry to bi ologically oriented students over the last decade has made it clear that the subject requires a more fundamental text that unifies the many threads of modem science: physics, chem istry, biology, mathematics, and statistics. This book represents that effort. This volume is not a treatment of modem biophysical chemistry with its rich history and many contro versies, although a book on that topic is also needed. The Physical Basis of Biochemistry is an introduction to the philosophy and practice of an interdisciplinary field in which biological systems are explored using the quantitative perspective of the physical scientist. I have three primary objectives in this volume: one, to provide a unifying picture of the interdisciplinary threads from which the tapestry of biophysical studies is woven; two, to provide an insight into the power of the modeling approach to scientific investigation; and three, to communicate a sense of excitement for the activity and wholesome argument that characterize this field of study.
Author : Lemont B. Kier
Publisher : Springer Science & Business Media
Page : 296 pages
File Size : 44,5 Mb
Release : 2012-12-06
Category : Medical
ISBN : 9783642875366
A symposium on molecular orbital studies in chemical pharmacology was held at the Battelle Seattle Research Center of Batteile Memorial Institute in Seattle, Washington, U.S.A, on October 20-22, 1969. This volume is a col lection of the lectures presented at that symposium. The use of quantum mechanics to study the actions of molecules of biological importance is being developed by a number of scientists concerned with these phenomena. The advent of high speed computers has made possible the appl i cation of this technique to large molecules, of the kind important in living systems. One result of this expanded computational abi I ity has been the uti I i zation of molecular orbital theory by a group of scientists of diverse backgrounds. The lecturers at this symposium, all interested in molecular orbital theory, have backgrounds in pharmacology, physical chemistry, theoretical chemistry, bio chemistry and medicinal chemistry. The common denominator among these scientists has been the realization that they must search at the primary level of chemical events for explanations of biological phenomena. Since these events are governed to a large extent by the properties of the valence electrons of molecules, molecular orbital theory offers great promise in explaining and predicting biological phenomena. October, 1969 Lemont B. Kier Table of Contents v Preface BERNARD PULLMAN - Electrons in Nucleic Acids and their Cons- tu ent s JAMES R. HOYLAND - Semiempirical MO Theories: A Critique and 31 a Rev i ew of Progress ••••• . •••.
Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 431 pages
File Size : 42,6 Mb
Release : 2003-05-08
Category : Science
ISBN : 9780471458814
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Author : Jean Maruani
Publisher : Springer Science & Business Media
Page : 390 pages
File Size : 53,6 Mb
Release : 1988-12-31
Category : Science
ISBN : 9027725993
Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences
