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Noncovalent Forces
Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization. This volume describes the current state of the art in terms of what we now know, and the current questions requiring answers in the future. Topics range from very strong (ionic) to very weak (CH--π) interactions. In the intermediate regime, forces to be considered are H-bonds, particularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure.
Hydrogen Bonding
Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by experimental means. The maturation of the techniques, codes, and computer hardware have permitted calculations of unprecedented reliability and rivaling the accuracy of experimental data. This book strives first toward an appreciation of the power of quantum chemistry to analyze the deepest roots of the hydrogen bond phenomenon. It offers a systematic and understandable account of decades of such calculations, focusing on the most important findings. This book provides readers with the tools to understand the original literature, and to perhaps carry out some calculations of their very own on systems of interest.
Molecular Interactions
The types of forces that are involved in the interactions between molecules vary across a wide spectrum from very strong, as in ion-ion interactions, to the much weaker forces that are involved in van der Waals complexes. This book provides an introduction to the theoretical methods that are used to analyze each sort of force and provide the reader with a guide to the most appropriate method for a given problem. Examples are used to illustrate the points, and the pitfalls that a novice might encounter are outlined. These examples range from very small complexes to much larger systems with biological relevance.
Hydrogen Bonding
Assuming no prior knowledge of theoretical chemistry, this volume offers a systematic account of the large body of quantum chemical calculations that have appeared in hydrogen bonding literature.
Lithium Chemistry
An up-to-date, comprehensive guide to LITHIUM CHEMISTRY Although lithium has been the subject of numerous individualstudies, this intriguing element has rarely been examined from thebroad perspective many researchers require. Lithium Chemistry: ATheoretical and Experimental Overview fills this void by providingthe most thorough and up-to-date overview available of currenttheories and experimental data. Supported by nearly two hundred illustrations, this book draws uponthe expertise of prominent researchers in the field, and treats thefull range of modern applications and techniques. The result is aunique and invaluable guide to lithium studies for researchers andgraduate students working in ...
Theory and Applications of Computational Chemistry
Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subjec...
Tetrel Bonds
The replacement of the bridging H atom in H-bonds by a multitude of other, more electronegative, atoms has led to the rapidly growing study of related noncovalent bonds generally known as halogen, chalcogen, and pnicogen bonds. It has recently been recognized that elements of the tetrel family (C, Si, Ge, Sn, Pb) also engage in such bonds, wherein the tetrel atom serves as an electron acceptor to an incoming Lewis base, and that these bonds can be quite strong. This type of bond has the potential to be of importance comparable even to that of the well-researched H-bond, as it may be far more prevalent than has been realized, perhaps a common feature of chemical and biological systems too numerous to mention. The articles included in this volume delve into the many facets of tetrel bonds: the factors determining their strength, their geometrical requirements, various phenomena in which they play an outsized role, and the means by which they can be detected and measured.
Reviews in Computational Chemistry, Volume 2
This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.
Reviews in Computational Chemistry, Volume 29
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding
Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules
At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the ...
