The Principles of Chemistry and Molecular Mechanics
Author: Gustavus Detlef Hinrichs
Publisher:
Published: 1874
Total Pages: 244
ISBN-13:
DOWNLOAD EBOOK →Author: Gustavus Detlef Hinrichs
Publisher:
Published: 1874
Total Pages: 244
ISBN-13:
DOWNLOAD EBOOK →Author: Katsunosuke Machida
Publisher: Wiley-Kodansha
Published: 1999-09-10
Total Pages: 0
ISBN-13: 9780471357278
DOWNLOAD EBOOK →Principles of Molecular Mechanics Katsunosuke Machida Computational methods in chemistry have become increasingly important over recent years, and today many chemical laboratories in industry and academia are routinely applying the principles of molecular mechanics. This unique book, written from a theoretical chemist's point of view, brings together the mathematical and theoretical basis of calculations used in many molecular mechanics software tools, and will be indispensable for anyone using computational techniques. Principles of Molecular Mechanics contains a discussion of the fundamental analytical expressions used in calculating molecular properties from molecular force fields derived from a wide variety of mathematical and physical methods. Practical algorithms are outlined with an emphasis on speeding up calculation and saving computer memory, essential to researchers designing or improving computer programs for molecular mechanics. This book is essential reading for all researchers and graduate students working in molecular simulations, computational chemistry, theoretical chemistry and physical chemistry.
Author: Gustavus Detlef Hinrichs
Publisher:
Published: 1874
Total Pages: 236
ISBN-13:
DOWNLOAD EBOOK →Author: Gustav HINRICHS (Professor of Physical Science in the State University of Iowa.)
Publisher:
Published: 1874
Total Pages: 230
ISBN-13:
DOWNLOAD EBOOK →Author: Errol G. Lewars
Publisher: Springer Science & Business Media
Published: 2007-05-08
Total Pages: 474
ISBN-13: 0306483912
DOWNLOAD EBOOK →Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Author: K. I. Ramachandran
Publisher: Springer Science & Business Media
Published: 2008-05-20
Total Pages: 405
ISBN-13: 3540773045
DOWNLOAD EBOOK →The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Author: Raphael D. Levine
Publisher: Courier Corporation
Published: 2011-11-30
Total Pages: 351
ISBN-13: 048615064X
DOWNLOAD EBOOK →This survey of applications of the theory of collisions and rate processes to molecular problems explores collisions of molecules with internal structure, generalized Ehrenfest theorem, theory of reactive collisions, and role of symmetry. It also reviews partitioning technique, equivalent potentials and quasibound states, theory of direct reactions, more. 1969 edition.
Author: Andrew R. Leach
Publisher: Prentice Hall
Published: 1996
Total Pages: 638
ISBN-13:
DOWNLOAD EBOOK →This book provides a broad, practical introduction to the major techniques employed in molecular modelling and computational chemistry. It leads the reader through the relevant chemical and physical principles to an in-depth understanding of the methods.
Author: K. I. Ramachandran
Publisher: Springer Science & Business Media
Published: 2008-06-13
Total Pages: 405
ISBN-13: 3540773029
DOWNLOAD EBOOK →The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Author: Fabien Gatti
Publisher: Springer Science & Business Media
Published: 2014-04-09
Total Pages: 281
ISBN-13: 3642452906
DOWNLOAD EBOOK →This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.