Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends

Springer Science & Business Media
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Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success.

This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals.

Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

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Additional Information

Publisher
Springer Science & Business Media
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Published on
Jan 2, 2012
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Pages
680
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ISBN
9789400709195
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Language
English
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Genres
Science / Chemistry / Physical & Theoretical
Science / Physics / Mathematical & Computational
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Content Protection
This content is DRM protected.
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Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed.

Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage.
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.

In his monumental 1687 work, Philosophiae Naturalis Principia Mathematica, known familiarly as the Principia, Isaac Newton laid out in mathematical terms the principles of time, force, and motion that have guided the development of modern physical science. Even after more than three centuries and the revolutions of Einsteinian relativity and quantum mechanics, Newtonian physics continues to account for many of the phenomena of the observed world, and Newtonian celestial dynamics is used to determine the orbits of our space vehicles.

This authoritative, modern translation by I. Bernard Cohen and Anne Whitman, the first in more than 285 years, is based on the 1726 edition, the final revised version approved by Newton; it includes extracts from the earlier editions, corrects errors found in earlier versions, and replaces archaic English with contemporary prose and up-to-date mathematical forms.

Newton's principles describe acceleration, deceleration, and inertial movement; fluid dynamics; and the motions of the earth, moon, planets, and comets. A great work in itself, the Principia also revolutionized the methods of scientific investigation. It set forth the fundamental three laws of motion and the law of universal gravity, the physical principles that account for the Copernican system of the world as emended by Kepler, thus effectively ending controversy concerning the Copernican planetary system.
 
The translation-only edition of this preeminent work is truly accessible for today's scientists, scholars, and students.
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