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Books in Computational chemistry

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Advances in Gas Phase Ion Chemistry

  • 1st Edition
  • Volume 4
  • December 21, 2001
  • L.M. Babcock + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 4 9 3 2 2 - 0
Gas phase ion chemistry is a broad field that has many applications and which encompasses various branches of chemistry and physics. Advances in Gas Phase Ion Chemistry, Volume 4, describes innovative ways of studying reactions as well as the application of unique apparatuses to problems in this field. This volume contains a series of chapters, in the general area of gas phase chemistry and physics, which are at the cutting edge of research. The chapters are not meant to be general reviews, but focus on the author's own work. They focus on both experimental and theoretical work, which gives a balance to the volume. Applications are included to appeal to a wider audience and to broaden the knowledge of the more fundamentally inclined. An application to environmental pollution monitoring and medical monitoring of breath is included. With successive volumes, the coverage broadens to include more current research in the title area. The book is aimed at graduate researchers, university faculty and graduates in industry. The editors have made a specific effort to include contributions from those relatively new to the field, which brings in new ideas and perspectives, as well as those more established workers, who bring a wealth of experience.

Fourier Transform Spectrometry

  • 1st Edition
  • May 21, 2001
  • Sumner P. Davis + 2 more
  • English
  • Hardback
    9 7 8 - 0 - 1 2 - 0 4 2 5 1 0 - 5
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 0 6 9 1 - 3
Fourier Transform Spectrometry is of immediate use to those who use Fourier transform spectrometers in their research, or are considering their use. The authors' presentations enable readers to obtain a clear understanding of FTS, which is crucial to their studies and research.Due to the increasing complexity and commercialization of instrumentation, achieving optimum performance in research applications and automated usage can be challenging. For example, a thorough understanding of the instrument can dramatically affect the outcome of the experiment and the generation of reliable data in applications where conditions are not ideal and resulting signals are weak. This book provides a comprehensive discussion of FTS from the ground up, covering basic concepts, instrumentation, data-processing algorithms, and techniques for computerized spectral analysis.

Computational Molecular Biology

  • 1st Edition
  • Volume 8
  • June 1, 1999
  • J. Leszczynski
  • English
  • Hardback
    9 7 8 - 0 - 4 4 4 - 5 0 0 3 0 - 4
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 2 9 6 4 - 6
This book covers applications of computational techniques to biological problems. These techniques are based by an ever-growing number of researchers with different scientific backgrounds - biologists, chemists, and physicists.The rapid development of molecular biology in recent years has been mirrored by the rapid development of computer hardware and software. This has resulted in the development of sophisticated computational techniques and a wide range of computer simulations involving such methods. Among the areas where progress has been profound is in the modeling of DNA structure and function, the understanding at a molecular level of the role of solvents in biological phenomena, the calculation of the properties of molecular associations in aqueous solutions, computationally assisted drug design, the prediction of protein structure, and protein - DNA recognition, to mention just a few examples. This volume comprises a balanced blend of contributions covering such topics. They reveal the details of computational approaches designed for biomoleucles and provide extensive illustrations of current applications of modern techniques.A broad group of readers ranging from beginning graduate students to molecular biology professions should be able to find useful contributions in this selection of reviews.

Pauling's Legacy

  • 1st Edition
  • Volume 6
  • March 31, 1999
  • Z.B. Maksic + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 3 8 5 2 - 5
Theory and experiment in chemistry today provide a wealth of data, but such data have no meaning unless they are correctly interpreted by sound and transparent physical models. Linus Pauling was a grandmaster in the modelling of molecular properties. Indeed, many of his models have served chemistry for decades and that has been his lasting legacy for chemists all over the world.The aim of this book is to put such simple models into the language of modern quantum chemistry, thus providing a deeper justification for many of Pauling's ideas and concepts. However, it should be stressed that many contributions to this work, written by some of the world's most prominent theoretical chemists, do not merely follow Pauling's footprints. By taking his example, they made bold leaps forward to overcome the limitations of the old models, thereby opening new scientific vistas.This book is an important contribution to the chemical literature. It is an almost obligatory textbook for postgraduate students and postdoctoral researchers in physical chemistry, chemical physics and advanced physical organic chemistry.

Molecular Dynamics

  • 1st Edition
  • Volume 7
  • March 1, 1999
  • Perla Balbuena + 1 more
  • English
  • Hardback
    9 7 8 - 0 - 4 4 4 - 8 2 9 1 0 - 8
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 3 6 8 4 - 2
The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Advances in Molecular Similarity

  • 1st Edition
  • Volume 2
  • February 18, 1999
  • R. Carbó-Dorca + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 5 2 2 6 - 2
This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experimentalists. The aim of this volume is to present an overview of the current methodologies of molecular similarity studies, and to point out new challenges, unsolved problems, and areas where important new advances can be expected.

The Nature of Mathematics and the Mathematics of Nature

  • 1st Edition
  • October 9, 1998
  • S. Andersson + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 3 7 3 4 - 4
Chemistry, physics and biology are by their nature genuinely difficult. Mathematics, however, is man-made, and therefore not as complicated. Two ideas form the basis for this book: 1) to use ordinary mathematics to describe the simplicity in the structure of mathematics and 2) to develop new branches of mathematics to describe natural sciences.Mathematics can be described as the addition, subtraction or multiplication of planes. Using the exponential scale the authors show that the addition of planes gives the polyhedra, or any solid. The substraction of planes gives saddles. The multiplication of planes gives the general saddle equations and the multispirals. The equation of symmetry is derived, which contains the exponential scale with its functions for solids, the complex exponentials with the nodal surfaces, and the GD (Gauss Distribution) mathematics with finite periodicity.Piece by piece, the authors have found mathematical functions for the geometrical descriptions of chemical structures and the structure building operations. Using the mathematics for dilatation; twins, trillings, fourlings and sixlings are made, and using GD mathematics these are made periodic. This description of a structure is the nature of mathematics itself. Crystal structures and 3D mathematics are synonyms. Mathematics are used to describe rod packings, Olympic rings and defects in solids. Giant molecules such as cubosomes, the DNA double helix, and certain building blocks in protein structures are also described mathematically.

Advances in Molecular Structure Research

  • 1st Edition
  • Volume 4
  • August 2, 1998
  • M. Hargittai + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 4 6 4 1 - 4
This volume is the fourth in the series and offers both quality and breadth. As a whole it reflects two increasingly discernible trends in modern structural chemistry. One trend is that parallel to the ever increasing specialization of techniques, there is a strong interaction between the techniques. This interaction crosses the boundaries between various experiments, between the experiments and computations, experiments and theory, and organic and inorganic chemistry. The other trend is the ever increasing penetration of the most modern aspects of structural chemistry the rest of chemistry, making the demarkation of structural chemistry increasingly fuzzy which is the most welcome development from a structural chemist's point of view.

Modern Density Functional Theory: A Tool For Chemistry

  • 1st Edition
  • Volume 2
  • January 27, 1995
  • P. Politzer + 1 more
  • English
  • eBook
    9 7 8 - 0 - 0 8 - 0 5 3 6 7 0 - 5
Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy.The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.