Read Books Online and Download eBooks, EPub, PDF, Mobi, Kindle, Text Full Free.
New Horizons In Computational Chemistry Software
Download New Horizons In Computational Chemistry Software full books in PDF, epub, and Kindle. Read online New Horizons In Computational Chemistry Software ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Book Synopsis New Horizons in Computational Chemistry Software by : Michael Filatov
Download or read book New Horizons in Computational Chemistry Software written by Michael Filatov and published by Springer Nature. This book was released on 2022-07-30 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
Book Synopsis New Horizons of Computational Science by : Toshikazu Ebisuzaki
Download or read book New Horizons of Computational Science written by Toshikazu Ebisuzaki and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the International Symposium on Supercomputing held in Tokyo, Japan, September 1-3, 1997
Book Synopsis Achievements of the National Plant Genome Initiative and New Horizons in Plant Biology by : National Research Council
Download or read book Achievements of the National Plant Genome Initiative and New Horizons in Plant Biology written by National Research Council and published by National Academies Press. This book was released on 2008-04-20 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: Life on Earth would be impossible without plants. Humans rely on plants for most clothing, furniture, food, as well as for many pharmaceuticals and other products. Plant genome sciences are essential to understanding how plants function and how to develop desirable plant characteristics. For example, plant genomic science can contribute to the development of plants that are drought-resistant, those that require less fertilizer, and those that are optimized for conversion to fuels such as ethanol and biodiesel. The National Plant Genome Initiative (NPGI) is a unique, cross-agency funding enterprise that has been funding and coordinating plant genome research successfully for nine years. Research breakthroughs from NPGI and the National Science Foundation (NSF) Arabidopsis 2010 Project, such as how the plant immune system controls pathogen defense, demonstrate that the plant genome science community is vibrant and capable of driving technological advancement. This book from the National Research Council concludes that these programs should continue so that applied programs on agriculture, bioenergy, and others will always be built on a strong foundation of fundamental plant biology research.
Book Synopsis Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map by : Takuro Tsutsumi
Download or read book Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map written by Takuro Tsutsumi and published by Springer Nature. This book was released on 2023-12-05 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.
Book Synopsis Computational Chemistry Methods by : Ponnadurai Ramasami
Download or read book Computational Chemistry Methods written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-08-10 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.
Book Synopsis New Horizons in Predictive Drug Metabolism and Pharmacokinetics by : Alan G. E. Wilson
Download or read book New Horizons in Predictive Drug Metabolism and Pharmacokinetics written by Alan G. E. Wilson and published by Royal Society of Chemistry. This book was released on 2015-11-20 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book thoroughly explores the predictive role of drug metabolism and pharmacokinetics in drug discovery and in improving success rates and safety assessments of chemicals.
Book Synopsis Modern Techniques in Computational Chemistry: MOTECC-91 by : E. Clementi
Download or read book Modern Techniques in Computational Chemistry: MOTECC-91 written by E. Clementi and published by Springer Science & Business Media. This book was released on 1991-07-31 with total page 1314 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Chemistry by : Jerzy Leszczynski
Download or read book Computational Chemistry written by Jerzy Leszczynski and published by World Scientific. This book was released on 1999 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: A presentation of developments in the methodologies and applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, and quantum-chemical modelling ofthe interaction of solute and solvent.
Book Synopsis New Horizons in Predictive Toxicology by : Alan G. E. Wilson
Download or read book New Horizons in Predictive Toxicology written by Alan G. E. Wilson and published by Royal Society of Chemistry. This book was released on 2012 with total page 711 pages. Available in PDF, EPUB and Kindle. Book excerpt: The sophistication of modelling and simulation technologies have improved dramatically over the past decade and their applications in toxicity prediction and risk assessment are of critical importance. The integration of predictive toxicology approaches will become increasingly necessary as industrial chemicals advance and as new pharmaceuticals enter the market. In this comprehensive discussion of predictive toxicology and its applications, leading experts express their views on the technologies currently available and the potential for future developments. The book covers a wide range of topics including in silico, in vitro and in vivo approaches that are being used in the safety assessment of chemical substances. It reflects the growing and urgent need to strengthen and improve our ability to predict the safety and risks posed by industrial and pharmaceutical chemicals in humans. The reader will find extensive information on the use of current animal models used for various toxicities and target mediated toxicities. Also discussed are the recent regulatory initiatives to improve the safety assessment of chemicals. The book provides an expert and comprehensive discussion on the current status and future directions of predictive toxicology and its application. The various chapters in the book also reflect the growing need for improvements in our technologies and abilities to predict toxicities of pharmaceutical and industrial chemicals to ensure product safety and protect public health.
Book Synopsis Chemistry Basics: Understanding Elements and Compounds by : Cybellium
Download or read book Chemistry Basics: Understanding Elements and Compounds written by Cybellium and published by Cybellium . This book was released on 2024-10-26 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: Designed for professionals, students, and enthusiasts alike, our comprehensive books empower you to stay ahead in a rapidly evolving digital world. * Expert Insights: Our books provide deep, actionable insights that bridge the gap between theory and practical application. * Up-to-Date Content: Stay current with the latest advancements, trends, and best practices in IT, Al, Cybersecurity, Business, Economics and Science. Each guide is regularly updated to reflect the newest developments and challenges. * Comprehensive Coverage: Whether you're a beginner or an advanced learner, Cybellium books cover a wide range of topics, from foundational principles to specialized knowledge, tailored to your level of expertise. Become part of a global network of learners and professionals who trust Cybellium to guide their educational journey. www.cybellium.com
Book Synopsis New Horizons in Natural Compound Research by : Surya Nandan Meena
Download or read book New Horizons in Natural Compound Research written by Surya Nandan Meena and published by Elsevier. This book was released on 2023-04-18 with total page 562 pages. Available in PDF, EPUB and Kindle. Book excerpt: New Horizons in Natural Compound Research provides the latest updates in natural compound research (plant, microbes, algae, fungi) and their novel applications in health, agriculture and environment. The book gives recent advances in the extraction of natural compounds, cutting-edge approaches for natural compound purifications, and emerging trends in natural compound screening and identification. In addition, it provides a detailed explanation of the databases and libraries of natural compounds, as well as their significance. Sections focus on research and multidisciplinary practical techniques of natural product research, encouraging young scientists to pursue unique research while also generating strong research ideas. From a future perspective, this book acts as a guide to identify potential areas and new research opportunities in the field of natural products and their service towards human beings, animals and the environment. - Provides a one–stop solution for concepts, cutting-edge techniques, methods, and novel applications of natural products in health and the environment - Focuses on current gaps in natural product research, as well as methodologies and techniques to assist researchers in resolving existing challenges and speeding up the pace of drug discovery from natural sources - Highlights new avenues of natural product research - Contains contributions from well-experienced researchers from academia, research institutes and top-notch young scientists from industry
Book Synopsis Reviews in Computational Chemistry, Volume 17 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 17 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2003-05-08 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Book Synopsis The Journal of Chemical Physics by :
Download or read book The Journal of Chemical Physics written by and published by . This book was released on 1994 with total page 1042 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Effects of Electric Fields on Structure and Reactivity by : Sason Shaik
Download or read book Effects of Electric Fields on Structure and Reactivity written by Sason Shaik and published by Royal Society of Chemistry. This book was released on 2021-03-05 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.
Book Synopsis Exascale Scientific Applications by : Tjerk P. Straatsma
Download or read book Exascale Scientific Applications written by Tjerk P. Straatsma and published by CRC Press. This book was released on 2017-11-13 with total page 607 pages. Available in PDF, EPUB and Kindle. Book excerpt: Describes practical programming approaches for scientific applications on exascale computer systems Presents strategies to make applications performance portable Provides specific solutions employed in current application porting and development Illustrates domain science software development strategies based on projected trends in supercomputing technology and architectures Includes contributions from leading experts involved in the development and porting of scientific codes for current and future high performance computing resources
Book Synopsis Big Data in Computational Social Science and Humanities by : Shu-Heng Chen
Download or read book Big Data in Computational Social Science and Humanities written by Shu-Heng Chen and published by Springer. This book was released on 2018-11-21 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: This edited volume focuses on big data implications for computational social science and humanities from management to usage. The first part of the book covers geographic data, text corpus data, and social media data, and exemplifies their concrete applications in a wide range of fields including anthropology, economics, finance, geography, history, linguistics, political science, psychology, public health, and mass communications. The second part of the book provides a panoramic view of the development of big data in the fields of computational social sciences and humanities. The following questions are addressed: why is there a need for novel data governance for this new type of data?, why is big data important for social scientists?, and how will it revolutionize the way social scientists conduct research? With the advent of the information age and technologies such as Web 2.0, ubiquitous computing, wearable devices, and the Internet of Things, digital society has fundamentally changed what we now know as "data", the very use of this data, and what we now call "knowledge". Big data has become the standard in social sciences, and has made these sciences more computational. Big Data in Computational Social Science and Humanities will appeal to graduate students and researchers working in the many subfields of the social sciences and humanities.
Book Synopsis Supercomputer Research in Chemistry and Chemical Engineering by : Klavs F. Jensen
Download or read book Supercomputer Research in Chemistry and Chemical Engineering written by Klavs F. Jensen and published by . This book was released on 1987 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt:
