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Energy transfer --- Charge transfer --- Molecules --- Quantum chemistry --- Molecular dynamics

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The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two classes: to test and reinforce the reader’s understanding, and to encourage deeper thought. As in the first edition, all pivotal statements and examples are supported by original literature references, and these have been updated to 2009 and 2010. Many calculations included by the author serve to illustrate and to show the scope of various methods. The main methodologies, e.g molecular mechanics, ab initio, semiempirical, and density functional theory (DFT), are introduced in a historical context (but without glossing over scientific detail) because the author believes that a scientific text should also be a humane exposition and not a collection of recipes. This textbook is intended for undergraduate and graduate students working in computational and theoretical chemistry courses and for researchers in universities and industry to whom computational chemistry may be useful. It may be used for self-study or with an instructor. "Errol Lewars has done it again. The author of "Modeling Marvels: Computational Anticipation of Novel Molecules" has written a new edition of another of his highly interesting and informative books, one that interleaves and interweaves rigorous theory, computational protocol, dare I say "classical chemistry", and biographical snapshots. Both the novice and practitioner will find much to enjoy and be educated by Lewars' decision to include easier questions, harder questions and answers that accompany the text." (Prof. Joel F. Liebman, University of Maryland, Baltimore County, UMBC, USA) Review of 1st edition: “An Outstanding Academic Title” – Choice Magazine.

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Carbon Bonding and Structures: Advances in Physics and Chemistry handles the quantification, indexing, and interpretation of the physical and chemical behaviour of carbon in molecules, crystals, and nanosystems. This multi-author volume features cutting edge research and focuses on both inorganic and organic areas of carbon combinations and states modelled from quantum, physical, computational, mathematical, and topological perspectives. The volume begins by proposing the parabolically based energy of the pi-complexes employing the chemical reactivity concepts of electronegativity and chemical hardness, followed by predicting new quantum effects for stiff polymers at ultralow temperatures; it continues with a set of topological and quantum chemical studies dedicated to drifting defects in graphene, endohedral fullerenes, whilst describing the hexagonite synthesis of carbon nanotubes; graph theory is then described in detail with eigenvectors, followed by topological descriptors and statistical applications to organic molecules; advances in the concept of aromaticity - its local and structural forms for conjugated polycyclic systems, the novel coding and ordered rules for benzenoids, the detailed treatment of chirality and stereogenicity demonstrate the organic chemistry theme of the volume;  the original mathematical studies dedicated to novel diamond structure and classical fullerenes; intriguing aspects on assessing the chemical hardness and the power of the equalization principle specific to electronegativity as well as their use in modelling the chemo-physical process of protonation are subsequently presented with applications to carbon compounds;  the volume finishes with a 3-D minimal topological difference study of aliphatic amine toxicity on biological species and a review explaining how bioresponsive materials and drugs may be designed and synthesized to bridge carbon structures to those based on its analog, silicon. Carbon Bonding and Structures: Advances in Physics and Chemistry describes the recent advances in the modelling and characterization of carbon based fundamentals and recently discovered composites.  Each chapter is reported and reviewed by experts of international distinction. This  monograph is aimed at materials science researchers in academia and industry.

Carbon --- Chemical bonds --- Chemistry --- Physical Sciences & Mathematics --- Organic Chemistry --- Inorganic Chemistry --- Physical & Theoretical Chemistry --- Carbon. --- Chemical bonds. --- Bonds, Chemical --- Chemistry. --- Chemometrics. --- Organic chemistry. --- Physical chemistry. --- Physical Chemistry. --- Math. Applications in Chemistry. --- Organic Chemistry. --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Organic chemistry --- Chemistry, Analytic --- Physical sciences --- Mathematics --- Measurement --- Statistical methods --- Chemical structure --- Chemistry, Physical and theoretical --- Overlap integral --- Quantum chemistry --- Valence (Theoretical chemistry) --- Group 14 elements --- Light elements --- Chemistry, Physical organic. --- Chemistry, Organic. --- Mathematics. --- Chemistry, Physical organic --- Chemistry, Organic --- Analytical chemistry