Non-covalent Interactions in Quantum Chemistry and Physics

Non-covalent Interactions in Quantum Chemistry and Physics
Author: Alberto Otero de la Roza
Publisher: Elsevier
Total Pages: 478
Release: 2017-06-15
Genre: Science
ISBN: 0128098368

Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. - Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work - Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information - Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems

Non-covalent Interactions

Non-covalent Interactions
Author: Pavel Hobza
Publisher: Royal Society of Chemistry
Total Pages: 239
Release: 2010
Genre: Science
ISBN: 1847558534

Co-authored by an experimentalist (Klaus M3ller-Dethlefs ) and theoretician (Pavel Hobza), the aim of this book is to provide a general introduction into the science behind non-covalent interactions and molecular complexes using some important experimental and theoretical methods and approaches.

Reviews in Computational Chemistry, Volume 29

Reviews in Computational Chemistry, Volume 29
Author: Abby L. Parrill
Publisher: John Wiley & Sons
Total Pages: 486
Release: 2016-04-11
Genre: Science
ISBN: 1119103932

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

Noncovalent Forces

Noncovalent Forces
Author: Steve Scheiner
Publisher: Springer
Total Pages: 528
Release: 2015-04-16
Genre: Science
ISBN: 3319141635

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.

Non-Covalent Interactions in Proteins

Non-Covalent Interactions in Proteins
Author: Andrey Karshikoff
Publisher: World Scientific Publishing Company
Total Pages: 446
Release: 2021
Genre: Science
ISBN: 9789811228087

"This interdisciplinary book unites comprehensive considerations of the physics of non-covalent interactions with the specificity of their biochemical application in protein sciences, succeeding where pure physics and biochemical textbooks have failed. This second edition includes new chapters on intrinsically disordered proteins, microcalorimetry of proteins, cold denaturation, thermodynamic stability and thermal adaptability of proteins"--

The Theory of Intermolecular Forces

The Theory of Intermolecular Forces
Author: Anthony Stone
Publisher: OUP Oxford
Total Pages: 352
Release: 2013-02-01
Genre: Science
ISBN: 0191652954

The theory of intermolecular forces has advanced very greatly in recent years. It has become possible to carry out accurate calculations of intermolecular forces for molecules of useful size, and to apply the results to important practical applications such as understanding protein structure and function, and predicting the structures of molecular crystals. The Theory of Intermolecular Forces sets out the mathematical techniques that are needed to describe and calculate intermolecular interactions and to handle the more elaborate mathematical models. It describes the methods that are used to calculate them, including recent developments in the use of density functional theory and symmetry-adapted perturbation theory. The use of higher-rank multipole moments to describe electrostatic interactions is explained in both Cartesian and spherical tensor formalism, and methods that avoid the multipole expansion are also discussed. Modern ab initio perturbation theory methods for the calculation of intermolecular interactions are discussed in detail, and methods for calculating properties of molecular clusters and condensed matter for comparison with experiment are surveyed.

Protein Simulations

Protein Simulations
Author: Valerie Daggett
Publisher: Elsevier
Total Pages: 477
Release: 2003-11-26
Genre: Medical
ISBN: 0080493785

Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations

Quantum Chemistry

Quantum Chemistry
Author: Ajit Thakkar
Publisher: Morgan & Claypool Publishers
Total Pages: 134
Release: 2017-10-03
Genre: Science
ISBN: 1681746387

This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.

Noncovalent Interactions in Catalysis

Noncovalent Interactions in Catalysis
Author: Kamran T Mahmudov
Publisher: Royal Society of Chemistry
Total Pages: 676
Release: 2019-03-04
Genre: Science
ISBN: 178801751X

Noncovalent interactions often provide the spine of biomolecular and material structures, and can therefore play a key role in biological and catalytic processes. Selectivity in chemical reactions, particularly in catalytic processes, is often an orchestral action of various noncovalent interactions occurring in intermediates and transition states. Although the role of hydrogen bonding is well explored in catalysis, the other types of weak interactions, namely cation–π, anion–π, π–π stacking, pseudo-agostic, halogen, chalcogen, pnictogen, tetrel and icosagen bonds, must also be considered. Naturally, the chemo-, regio- or stereoselectivity of a reaction depends on the stability of such noncovalent-interaction-supported species in catalytic systems. Therefore, an in-depth understanding of these weak interactions may be the key to designing new catalytic materials. Providing an overview of the role of these different types of noncovalent interactions in both homogenous and heterogeneous catalysis, this book is a valuable resource for synthetic chemists who are interested in exploring and further developing noncovalent-interaction-assisted synthesis and catalysis.

Energy Landscapes

Energy Landscapes
Author: David Wales
Publisher: Cambridge University Press
Total Pages: 696
Release: 2003
Genre: Science
ISBN: 9780521814157

A self-contained account of energy landscape theory aimed at graduate students and researchers.