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Quantum Mechanics in Chemistry
Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.
Introduction to Quantum Mechanics in Chemistry
This book serves as a self-study guide to familiarize users with the crucial language of modern chemistry science. It provides a background of electronic structure programs, and includes worked examples in problem solving and computer exercises. For computational chemists, materials scientists, and chemical engineers who want to learn more about their field without unnecessary complexity, detail, or formalism.
Surface-Enhanced Raman Scattering
Almost 30 years after the first reports on surface-enhanced Raman signals, the phenomenon of surface-enhanced Raman scattering (SERS) is now well established. SERS gained particular interest after single-molecule Raman spectroscopy had been demonstrated. This book summarizes and discusses present theoretical approaches that explain the phenomenon of SERS and reports on new and exciting experiments and applications of the fascinating spectroscopic effect.
Computational Nanoscience
Computer simulation is an indispensable research tool in modeling, understanding and predicting nanoscale phenomena. However, the advanced computer codes used by researchers are too complicated for graduate students wanting to understand computer simulations of physical systems. This book gives students the tools to develop their own codes. Describing advanced algorithms, the book is ideal for students in computational physics, quantum mechanics, atomic and molecular physics, and condensed matter theory. It contains a wide variety of practical examples of varying complexity to help readers at all levels of experience. An algorithm library in Fortran 90, available online at www.cambridge.org/9781107001701, implements the advanced computational approaches described in the text to solve physical problems.
Spherical Nucleic Acids
Spherical nucleic acids (SNAs) comprise a nanoparticle core and a densely packed and highly oriented nucleic acid shell, typically DNA or RNA. They have novel architecture-dependent properties that distinguish them from all other forms of nucleic acids and make them useful in materials synthesis, catalysis, diagnostics, therapeutics, and optics/plasmonics. This book covers over two decades of Dr. Mirkin’s research on SNAs and their anisotropic analogues, including synthesis and fundamental properties, and applications in colloidal crystallization, adaptive matter, and nanomedicine, spanning extra- and intracellular diagnostics, gene regulation, and immunomodulation. It is a reprint volume ...
Potential Energy Surfaces and Dynamics Calculations
The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powe...
Self-Organization of Molecular Systems
Proceedings of the NATO Advanced Research Workshop on Molecular Self-Organization: From Molecules to Water, to Nanoparticles, to DNA and Proteins Kyiv, Ukraine 8-12 June 2008
Selectivity in Chemical Reactions
The aim of this Workshop on "Selectivity in Chemical Reactions" was to examine the specific preferences exhibited by simple chemical reactions with regards to reagents having particular energy states, symmetries, alignment and orientation and the resulting formation of certain products with their corresponding energies, states, alignment and polarisation. Such problems come close to the ultimate goal of reaction dynamics of being able to determine experimentally and theoretically state-to-state cross sections and stereochemical effects under well defined and characterised conditions. There are many examples of highly selective and specific processes to be found in atmospheric and combustion ...
Quantum Chemistry
For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary. The primary focus is methodology, rather than particular chemical problems. The selected papers present important methods and illustrate their effectiveness in predicting a variety of chemical phenomena. 1984 edition.
Theory of Chemical Reaction Dynamics
Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003
