Kvantekemi og teoretisk kemi

In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems.This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.

Before the data revolution, most books focused either on mathematical modeling of chemical processes or exploratory chemometrics. This book aims to combine these two approaches and provide aspiring chemical engineers a single, comprehensive account of computational and statistical methods. Each chapter is accompanied by extensive exercises.

The book discusses a class of discrete time stochastic growth processes for which the growth rate is proportional to the exponential of a Gaussian Markov process. These growth processes appear naturally in problems of mathematical finance as discrete time approximations of stochastic volatility models and stochastic interest rates models such as the Black-Derman-Toy and Black-Karasinski models. These processes can be mapped to interacting one-dimensional lattice gases with long-range interactions. The book gives a detailed discussion of these statistical mechanics models, including new results not available in the literature, and their implication for the stochastic growth models. The statistical mechanics analogy is used to understand observed non-analytic dependence of the Lyapunov exponents of the stochastic growth processes considered, which is related to phase transitions in the lattice gas system. The theoretical results are applied to simulations of financial models and are illustrated with Mathematica code. The book includes a general introduction to exponential stochastic growth with examples from biology, population dynamics and finance. The presentation does not assume knowledge of mathematical finance. The new results on lattice gases can be read independently of the rest of the book. The book should be useful to practitioners and academics studying the simulation and application of stochastic growth models.

This essential volume explores a variety of tools and protocols of structure-based (homology modeling, molecular docking, molecular dynamics, protein-protein interaction network) and ligand-based (pharmacophore mapping, quantitative structure-activity relationships or QSARs) drug design for ranking and prioritization of candidate molecules in search of effective treatment strategy against coronaviruses. Beginning with an introductory section that discusses coronavirus interactions with humanity and COVID-19 in particular, the book then continues with sections on tools and methodologies, literature reports and case studies, as well as online tools and databases that can be used for computational anti-coronavirus drug research. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical detail and implementation advice that ensures high quality results in the lab. Comprehensive and timely, In Silico Modeling ofDrugs Against Coronaviruses: Computational Tools and Protocols is an ideal reference for researchers working on the development of novel anti-coronavirus drugs for SARS-CoV-2 and for coronaviruses that will likely appear in the future.

Model reduction and coarse-graining are important in many areas of science and engineering. How does a system with many degrees of freedom become one with fewer? How can a reversible micro-description be adapted to the dissipative macroscopic model? These crucial questions, as well as many other related problems, are discussed in this book. Specific areas of study include dynamical systems, non-equilibrium statistical mechanics, kinetic theory, hydrodynamics and mechanics of continuous media, (bio)chemical kinetics, nonlinear dynamics, nonlinear control, nonlinear estimation, and particulate systems from various branches of engineering. The generic nature and the power of the pertinent conceptual, analytical and computational frameworks helps eliminate some of the traditional language barriers, which often unnecessarily impede scientific progress and the interaction of researchers between disciplines such as physics, chemistry, biology, applied mathematics and engineering. All contributions are authored by experts, whose specialities span a wide range of fields within science and engineering.

In Periodic Nanostructures, the authors demonstrate that structural periodicity in various nanostructures has been proven experimentally. The text covers the coalescence reactions, studied by electronic microscopy, and shows that the nanoworld is continuous, giving rise to zero- (fullerenes), one- (tubules), two-(graphite) and three-(diamond, spongy carbon) dimensional carbon allotropes.The authors explore foam-like carbon structures, which relate to 'schwarzites', and which represent infinite periodic minimal surfaces of negative curvature. They show that these structures contain polygons (with dimensions larger than hexagons w.r.t. to graphite) that induce this negative curvature. The units of these structures appear as nanotube junctions (produced via an electron beam) that have wide potential molecular electronics applications. Self-assembled supramolecular structures (of various tessellation) and diamond architectures are also proposed. The authors propose that the periodicity of close repeat units of such structures is most evident not only in these formations but also present in all of the carbon allotropes. It is also shown that depending on the lattice tessellation, heteroatom type, and/or doping, metal nanostructures (nanotubes in particular) can display both metallic and semiconductor characteristics. Therefore, their properties can be manipulated by chemical functionalization. The authors therefore suggest that nanostructures have heralded a new generation of nanoscale biological, chemical, and physical devices.The text also provides literature and data on the field of nanostructure periodicity and the authors' own results on nanostructure building and energy calculations as well as topological characterization by means of counting polynomials of periodic nanostructures. The aromaticity of various coverings of graphitic structures is also discussed.This book is aimed at scientists working in the field of nanoscience and nanotechnology, Ph.D. and MSc. degree students, and others interested in the amazing nanoarchitectures that could inspire the cities of the future.

This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition. Beginning with methods that allow for the exploration of specific areas of chemical space and the designing of virtual libraries, the volume continues with sections on methods based on docking, quantitative models, and molecular dynamics simulations, which are employed for ligand discovery or development, as well as methods exploiting an ensemble of protein structures for the identification of potential protein targets. Written for the highly successful Methods in Molecular Biology series, chapters include introductions to their respective topics, lists of the necessary materials, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and cutting-edge, Protein-Ligand Interactions and Drug Design provides detailed practical procedures of solid computer-aided drug design methodologies employed to rationalize and optimize protein-ligand interactions, for experienced researchers and novices alike.

From the Preface: "e;The material in this book is based on notes for a course which I gave several times at Brown University. The target of the course was juniors and seniors majoring in applied mathematics, engineering and other sciences. My basic goal in the course was to teach standard methods, or what I regard as a basic "e;bag of tricks"e;. In my opinion the material contained here, for the most part, does not depart widely from traditional subject matter. One such departure is the discussion of discrete linear systems. Besides being interesting in its own right, this topic is included because the treatment of such systems leads naturally to the use of discrete Fourier series, discrete Fourier transforms, and their extension, the Z-transform. On making the transition to continuous systems we derive their continuous analogues, viz., Fourier series, Fourier transforms, Fourier integrals and Laplace transforms. A main advantage to the approach taken is that a wide variety of techniques are seen to result from one or two very simple but central ideas. Above all, this course is intended as being one which gives the student a "e;can-do"e; frame of mind about mathematics. Students should be given confidence in using mathematics and not be made fearful of it. I have, therefore, forgone the theorem-proof format for a more informal style. Finally, a concerted effort was made to present an assortment of examples from diverse applications with the hope of attracting the interest of the student, and an equally dedicated effort was made to be kind to the reader."e;