Author : Markus Reiher
Publisher : Springer Science & Business Media
Page : 368 pages
File Size : 44,95 MB
Release : 2007-01-08
Category : Science
ISBN : 3540380825
With contributions by numerous experts
Author : Monika Fuxreiter
Publisher : CRC Press
Page : 458 pages
File Size : 43,82 MB
Release : 2014-12-24
Category : Science
ISBN : 1482297868
The Latest Developments on the Role of Dynamics in Protein FunctionsComputational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, an
Author : Minu Elizabeth Thomas
Publisher : Elsevier
Page : 628 pages
File Size : 37,25 MB
Release : 2023-02-28
Category : Science
ISBN : 0323909965
Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. - Highlights in silico studies of both bio and synthetic macromolecules in one book - Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules - Familiarizes readers with theoretical tools and software helping them select the best approach for their specific needs
Author : Aswathy Joseph
Publisher : Elsevier
Page : 292 pages
File Size : 15,46 MB
Release : 2020-11-18
Category : Science
ISBN : 0128202815
Theoretical and Computational Approaches to Predicting Ionic Liquid Properties highlights new approaches to predicting and understanding ionic liquid behavior and selecting ionic liquids based on theoretical knowledge corroborated by experimental studies. Supported throughout with case studies, the book provides a comparison of the accuracy and efficiency of different theoretical approaches. Sections cover the need for integrating theoretical research with experimental data, conformations, electronic structure and non-covalent interactions, microstructures and template effects, thermodynamics and transport properties, and spectro-chemical characteristics. Catalytic and electrochemical properties are then explored, followed by interfacial properties and solvation dynamics. Structured for ease of use, and combining the research knowledge of a global team of experts in the field, this book is an indispensable tool for those involved with the research, development and application of ionic liquids across a vast range of fields. - Highlights new approaches for selecting ionic liquids by combining theoretical knowledge with experimental and simulation-based observations - Discusses how theoretical simulation can help in selecting specific anion-cation combinations to show enhanced properties of interest - Compares the accuracy and efficiency of different theoretical approaches for predicting ionic and liquid characteristics
Author : Karsten Krohn
Publisher : Springer
Page : 231 pages
File Size : 47,18 MB
Release : 2009-11-04
Category : Science
ISBN : 3540758135
This series presents critical reviews of the present position and future trends in modern chemical research. It contains short and concise reports on chemistry, each written by the world renowned experts. The series is still valid and useful after five or ten years. More information as well as the electronic version of the whole content is available at: springerlink.com.
Author : Christoph A. Schalley
Publisher : John Wiley & Sons
Page : 502 pages
File Size : 42,10 MB
Release : 2007-02-27
Category : Science
ISBN : 3527609881
An overview of the techniques used to examine supramolecular aggregates from a methodological point of view. Edited by a rising star in the community and an experienced author, this is a definitive survey of useful modern analytical methods for understanding supramolecular chemistry, from NMR to single-molecule spectroscopy, from electron microscopy to extraction methods. A definitive study of this field touching many interdisciplinary areas such as molecular devices, biology, bioorganic chemistry, material science, and nanotechnology.
Author : Tomasz A. Wesolowski
Publisher : World Scientific
Page : 464 pages
File Size : 46,10 MB
Release : 2013
Category : Mathematics
ISBN : 9814436739
This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summarises some of the more significant ones. The chapters are mainly reviews of sub-domains but also include original research.
Author : Barbara Kirchner
Publisher : Springer
Page : 197 pages
File Size : 37,52 MB
Release : 2014-10-27
Category : Science
ISBN : 3662435829
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students
Author : Ross C. Walker
Publisher : John Wiley & Sons
Page : 372 pages
File Size : 34,57 MB
Release : 2016-04-18
Category : Science
ISBN : 1118661788
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview of computing on graphics processing units (GPUs), a brief introduction to GPU programming, and the latest examples of code developments and applications for the most widely used electronic structure methods. The book covers all commonly used basis sets including localized Gaussian and Slater type basis functions, plane waves, wavelets and real-space grid-based approaches. The chapters expose details on the calculation of two-electron integrals, exchange-correlation quadrature, Fock matrix formation, solution of the self-consistent field equations, calculation of nuclear gradients to obtain forces, and methods to treat excited states within DFT. Other chapters focus on semiempirical and correlated wave function methods including density fitted second order Møller-Plesset perturbation theory and both iterative and perturbative single- and multireference coupled cluster methods. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics presents an accessible overview of the field for graduate students and senior researchers of theoretical and computational chemistry, condensed matter physics and materials science, as well as software developers looking for an entry point into the realm of GPU and hybrid GPU/CPU programming for electronic structure calculations.
Author : Mark S. Gordon
Publisher : John Wiley & Sons
Page : 378 pages
File Size : 45,7 MB
Release : 2017-08-02
Category : Science
ISBN : 1119129257
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
