Computational Materials And Biological Sciences
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Computational Materials Chemistry And Biochemistry From Bold Initiatives To The Last Mile
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Author : Sadasivan Shankar
language : en
Publisher: Springer Nature
Release Date : 2021-01-25
Computational Materials Chemistry And Biochemistry From Bold Initiatives To The Last Mile written by Sadasivan Shankar and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-01-25 with Technology & Engineering categories.
This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Introduction To Computational Materials Science
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Author : Richard LeSar
language : en
Publisher: Cambridge University Press
Release Date : 2013-03-28
Introduction To Computational Materials Science written by Richard LeSar and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-28 with Technology & Engineering categories.
Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.
Topics In Computational Materials Science
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Author : Ching-yao Fong
language : en
Publisher: World Scientific
Release Date : 1998
Topics In Computational Materials Science written by Ching-yao Fong and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Technology & Engineering categories.
This book describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can advance more realistic calculations for understanding the physical principles in new growth methods of optoelectronic materials and related surface problems. These principles also govern the photonic, electronic, and structural properties of materials which are essential for device applications. They will also provide the crucial ingredients for the growth of future novel materials.
Computational Materials Engineering
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Author : Koenraad George Frans Janssens
language : en
Publisher: Academic Press
Release Date : 2010-07-26
Computational Materials Engineering written by Koenraad George Frans Janssens and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-07-26 with Technology & Engineering categories.
Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better understand how a particular material works and performs and then use that knowledge to design improvements for particular material applications. The text displays knowledge of software designers, materials scientists and engineers, and those involved in materials applications like mechanical engineers, civil engineers, electrical engineers, and chemical engineers. Readers from students to practicing engineers to materials research scientists will find in this book a single source of the major elements that make up contemporary computer modeling of materials characteristics and behavior. The reader will gain an understanding of the underlying statistical and analytical tools that are the basis for modeling complex material interactions, including an understanding of computational thermodynamics and molecular kinetics; as well as various modeling systems. Finally, the book will offer the reader a variety of algorithms to use in solving typical modeling problems so that the theory presented herein can be put to real-world use. - Balanced coverage of fundamentals of materials modeling, as well as more advanced aspects of modeling, such as modeling at all scales from the atomic to the molecular to the macro-material - Concise, yet rigorous mathematical coverage of such analytical tools as the Potts type Monte Carlo method, cellular automata, phase field, dislocation dynamics and Finite Element Analysis in statistical and analytical modeling
Computational Materials And Biological Sciences
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Author : Kholmirzo Kholmurodov
language : en
Publisher: Nova Science Publishers
Release Date : 2015
Computational Materials And Biological Sciences written by Kholmirzo Kholmurodov and has been published by Nova Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with Science categories.
In this book, original papers have been collected to demonstrate the efficient use of computer molecular dynamics simulation methods for the studying of nanoscale phenomena in the materials and life sciences. This book discusses modern molecular simulation methods for the study of molecular shape and properties in protein and polymer engineering, drugs and materials design, structure-function relationships, and related issues. This book contains the Proceedings of the MSSMBS-2014 and DSCMBS-2014 International Workshops which have been organised by the Joint Institute for Nuclear Research, the Institute of Bioorganic Chemistry of the Russian Academy of Sciences and S.U. Umarov Physical-Technical Institute of the Academy of Sciences of the Republic of Tajikistan. The research topics discussed in the MSSMBS'14 & DSCMBS'14 International Workshops are as follows: computer molecular simulation methods and approaches; molecular dynamics and Monte-Carlo techniques; modelling of biological molecules; physical and biochemical systems; material fabrication and design; drug design in medicine; computational and computing physics, chemistry, biology and medicine; GPU accelerated molecular dynamics and related techniques.
Introduction To Computational Science
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Author : Angela B. Shiflet
language : en
Publisher: Princeton University Press
Release Date : 2014-03-30
Introduction To Computational Science written by Angela B. Shiflet and has been published by Princeton University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-03-30 with Computers categories.
The essential introduction to computational science—now fully updated and expanded Computational science is an exciting new field at the intersection of the sciences, computer science, and mathematics because much scientific investigation now involves computing as well as theory and experiment. This textbook provides students with a versatile and accessible introduction to the subject. It assumes only a background in high school algebra, enables instructors to follow tailored pathways through the material, and is the only textbook of its kind designed specifically for an introductory course in the computational science and engineering curriculum. While the text itself is generic, an accompanying website offers tutorials and files in a variety of software packages. This fully updated and expanded edition features two new chapters on agent-based simulations and modeling with matrices, ten new project modules, and an additional module on diffusion. Besides increased treatment of high-performance computing and its applications, the book also includes additional quick review questions with answers, exercises, and individual and team projects. The only introductory textbook of its kind—now fully updated and expanded Features two new chapters on agent-based simulations and modeling with matrices Increased coverage of high-performance computing and its applications Includes additional modules, review questions, exercises, and projects An online instructor's manual with exercise answers, selected project solutions, and a test bank and solutions (available only to professors) An online illustration package is available to professors
Computational Cell Biology
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Author : Christopher P. Fall
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-06-04
Computational Cell Biology written by Christopher P. Fall and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-06-04 with Science categories.
This textbook provides an introduction to dynamic modeling in molecular cell biology, taking a computational and intuitive approach. Detailed illustrations, examples, and exercises are included throughout the text. Appendices containing mathematical and computational techniques are provided as a reference tool.
Computational Modeling Of Biological Systems
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Author : Nikolay V Dokholyan
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-02-12
Computational Modeling Of Biological Systems written by Nikolay V Dokholyan and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-02-12 with Science categories.
Computational modeling is emerging as a powerful new approach to study and manipulate biological systems. Multiple methods have been developed to model, visualize, and rationally alter systems at various length scales, starting from molecular modeling and design at atomic resolution to cellular pathways modeling and analysis. Higher time and length scale processes, such as molecular evolution, have also greatly benefited from new breeds of computational approaches. This book provides an overview of the established computational methods used for modeling biologically and medically relevant systems.
Gpt For Python Coding In Computational Materials Science And Mechanics
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Author : Bernhard Eidel
language : en
Publisher: Springer Nature
Release Date : 2025-06-20
Gpt For Python Coding In Computational Materials Science And Mechanics written by Bernhard Eidel and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-06-20 with Computers categories.
This book covers all the topics about ChatGPT required to successfully generate Python code to solve problems in computational materials science and mechanics, complemented by numerous fully worked-out applications. The complete work flow for AI-assisted coding is given, including: (i) prompt engineering providing a powerful toolset for how to give coding assignments to ChatGPT effectively; (ii) commented code listings; and (iii) tips and tricks to verify the codes in rigorous tests including human interventions to fix issues and gaps. Finally, (iv) the coding projects are critically reviewed to address the strengths and remaining weaknesses of the Chatbot, including explicit recommendations on how to communicate with GPT. For the steps (i)–(iv) the book presents a curated selection of intriguing problems from computational materials science and computational mechanics including machine learning for problem-solving. These problems are carefully chosen for their relevance to current research and industrial applications and their suitability for showcasing the advanced capabilities of GPT-4 for code generation. Spanning from predicting material behavior under various conditions to simulating complex mechanical interactions, the problems serve as a canvas on which GPT-4 paints its solutions, demonstrating not just accuracy but creativity in problem-solving. Therefore, the book serves as a valuable primer for both undergraduate and graduate students, as well as a review for research scientists and practicing engineers.
The Future Of Computing Performance
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Author : National Research Council
language : en
Publisher: National Academies Press
Release Date : 2011-04-21
The Future Of Computing Performance written by National Research Council and has been published by National Academies Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-04-21 with Computers categories.
The end of dramatic exponential growth in single-processor performance marks the end of the dominance of the single microprocessor in computing. The era of sequential computing must give way to a new era in which parallelism is at the forefront. Although important scientific and engineering challenges lie ahead, this is an opportune time for innovation in programming systems and computing architectures. We have already begun to see diversity in computer designs to optimize for such considerations as power and throughput. The next generation of discoveries is likely to require advances at both the hardware and software levels of computing systems. There is no guarantee that we can make parallel computing as common and easy to use as yesterday's sequential single-processor computer systems, but unless we aggressively pursue efforts suggested by the recommendations in this book, it will be "game over" for growth in computing performance. If parallel programming and related software efforts fail to become widespread, the development of exciting new applications that drive the computer industry will stall; if such innovation stalls, many other parts of the economy will follow suit. The Future of Computing Performance describes the factors that have led to the future limitations on growth for single processors that are based on complementary metal oxide semiconductor (CMOS) technology. It explores challenges inherent in parallel computing and architecture, including ever-increasing power consumption and the escalated requirements for heat dissipation. The book delineates a research, practice, and education agenda to help overcome these challenges. The Future of Computing Performance will guide researchers, manufacturers, and information technology professionals in the right direction for sustainable growth in computer performance, so that we may all enjoy the next level of benefits to society.