Books in Computational chemistry

Molecular Dynamics

1st Edition
Volume 7
April 22, 1999
Perla Balbuena + 1 more
English
Hardback
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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.

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.

Advances in Molecular Similarity

1st Edition
Volume 2
February 18, 1999
R. Carbó-Dorca + 1 more
English
eBook
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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
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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
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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.

Advances in Molecular Structure Research

1st Edition
Volume 3
March 8, 1997
Magdolna Hargittai + 1 more
English
eBook
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Gas-Particle and Granular Flow Systems

1st Edition
October 22, 2019
Nan Gui + 3 more
English
Paperback
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eBook
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Gas-Particle and Granular Flow Systems: Coupled Numerical Methods and Applications breaks down complexities, details numerical methods (including basic theory, modeling and techniques in programming), and provides researchers with an introduction and starting point to each of the disciplines involved. As the modeling of gas-particle and granular flow systems is an emerging interdisciplinary field of study involving mathematics, numerical methods, computational science, and mechanical, chemical and nuclear engineering, this book provides an ideal resource for new researchers who are often intimidated by the complexities of fluid-particle, particle-particle, and particle-wall interactions in many disciplines.

Theoretical and Physical Chemistry of Triel Bonding

1st Edition
Volume 23
September 1, 2025
Sławomir Janusz Grabowski
English
Paperback
9 7 8 0 4 4 3 3 3 4 0 3 0
eBook
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Theoretical and Physical Chemistry of Triel Bonding: Properties, Mechanisms, and Catalysis explores triel and their compounds, providing a detailed analysis of their molecular and electronic structures, areas often disputed and controversial. It offers a comprehensive description and explanation, emphasizing the unique differences between boron and heavier triel atoms. Key sections cover theoretical foundations, types of interactions, and examples of triel bonds and their characteristics. Additionally, the book highlights triel elements functioning as catalysts and boron compounds in hydrogen storage. Designed for advanced students and researchers in physical or theoretical/computat... chemistry, it will also interest organic and inorganic chemists.Compounds of boron and other triel centres have been the subject of numerous studies for a long time, with their properties well-known and frequently discussed. However, the more detailed characteristics of triel compounds have not been well analyzed in existing research and their molecular and electronic structures have often been the subject of dispute and controversy. Triel bonds as a thematic area have garnered significant interest in recent years and this book provides a much broader description and explanation of their properties and characteristics than has previously been available, discussing aspects which are unique to triel bonds such as the differences between boron and the heavier triel atoms.

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Books in Computational chemistry

Molecular Dynamics

Pauling's Legacy

Advances in Molecular Similarity

The Nature of Mathematics and the Mathematics of Nature

Advances in Molecular Structure Research

Advances in Molecular Structure Research

Gas-Particle and Granular Flow Systems

Theoretical and Physical Chemistry of Triel Bonding