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Author : Nenad Trinajstić
Publisher :
ISBN 13 :
Total Pages : 384 pages
Book Rating : 4.F/5 ( download)
Download or read book Mathematical and Computational Concepts in Chemistry written by Nenad Trinajstić and published by . This book was released on 1986 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Nenad Trinajstić
Publisher : Halsted Press
ISBN 13 : 9780470202890
Total Pages : 365 pages
Book Rating : 4.2/5 (28 download)
Download or read book Mathematical and Computational Concepts in Chemistry written by Nenad Trinajstić and published by Halsted Press. This book was released on 1986-01-01 with total page 365 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher :
ISBN 13 : 9780470202890
Total Pages : 0 pages
Book Rating : 4.2/5 (28 download)
Download or read book Mathematics and Computational Concepts in Chemistry written by and published by . This book was released on 1986 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Committee on Mathematical Challenges from Computational Chemistry
Publisher : National Academies Press
ISBN 13 : 0309560640
Total Pages : 144 pages
Book Rating : 4.3/5 (95 download)
Download or read book Mathematical Challenges from Theoretical/Computational Chemistry written by Committee on Mathematical Challenges from Computational Chemistry and published by National Academies Press. This book was released on 1995-04-12 with total page 144 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Author : Fiona Dickinson
Publisher : Royal Society of Chemistry
ISBN 13 : 1839161930
Total Pages : 335 pages
Book Rating : 4.8/5 (391 download)
Download or read book Introduction to Contextual Maths in Chemistry written by Fiona Dickinson and published by Royal Society of Chemistry. This book was released on 2021-01-14 with total page 335 pages. Available in PDF, EPUB and Kindle. Book excerpt: CHEMISTRY STUDENT GUIDES. GUIDED BY STUDENTS For any student who has ever struggled with a mathematical understanding of chemistry, this book is for you. Mathematics is the essential tool for physical scientists. We know that confidence in using mathematics early on in a chemistry degree builds a solid foundation for further study. However, applying the abstract mathematics taught in schools to chemical phenomena is one of the biggest challenges that chemistry students face. In this book, we take a ‘chemistry-first’ approach. We link the mathematics to recognisable chemical concepts, building on high school chemistry, to facilitate deeper understanding. We cover the practical mathematical skills, including representation of data as tables and graphs, and give an overview of error handling in the physical sciences. More advanced mathematical concepts are introduced, using calculus to determine kinetic rate laws, intermolecular forces and in quantifying energetic change in thermodynamics. We also introduce the concept of the complex number and its role in considering quantum wave functions, widely used in computational chemistry. There are worked examples and problem sets to provide plenty of practise material to build proficiency. We also include insights from real students, which identify common problem areas and provide the prompts that helped them to overcome these. Chemistry Student Guides are written with current students involved at every stage, guiding the books towards the most challenging aspects of the topic.
Author : Errol G. Lewars
Publisher : Springer
ISBN 13 : 3319309161
Total Pages : 728 pages
Book Rating : 4.3/5 (193 download)
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer. This book was released on 2016-09-20 with total page 728 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.
Author : Subhash C. Basak
Publisher : Elsevier
ISBN 13 : 1681081970
Total Pages : 378 pages
Book Rating : 4.6/5 (81 download)
Download or read book Advances in Mathematical Chemistry and Applications: Volume 1 written by Subhash C. Basak and published by Elsevier. This book was released on 2016-02-11 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more. Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology
Author : Ivan Gutman
Publisher : Springer Science & Business Media
ISBN 13 : 3642709826
Total Pages : 217 pages
Book Rating : 4.6/5 (427 download)
Download or read book Mathematical Concepts in Organic Chemistry written by Ivan Gutman and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 217 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present book is an attempt to outline some, certainly not all, mathematical aspects of modern organic chemistry. We have focused our attention on topological, graph-theoretical and group-theoretical features of organic chemistry, Parts A, B and C. The book is directed to all those chemists who use, or who intend to use mathe matics in their work, and especially to graduate students. The level of our exposition is adjusted to the mathematical background of graduate students of chemistry and only some knowledge of elementary algebra and calculus is required from the readers of the book. Some less well-known. but still elementary mathematical facts are collected in Appendices 1-4. This, however, does not mean that the mathematical rigor and numerous tedious, but necessary technical details have been avoided. The authors' intention was to show the reader not only how the results of mathematical chemistry look, but also how they can be obtained. In accordance with this, Part 0 of the book contains a few selected advanced topics which should give the reader the flavour of the contemporary research in mathe matical organic chemistry. One of the authors (I.G.) was an Alexander von Humboldt fellow in 1985 when the main part of the book was written. He gratefully acknowledges the financial support of the Alexander von Humboldt Foundation which enabled his stay at the Max-Planck-Institut fUr Strahlenchemie in M iilheim and the writing of this book.
Author : Jay Martin Anderson
Publisher : Courier Corporation
ISBN 13 : 0486151484
Total Pages : 177 pages
Book Rating : 4.4/5 (861 download)
Download or read book Mathematics for Quantum Chemistry written by Jay Martin Anderson and published by Courier Corporation. This book was released on 2012-12-13 with total page 177 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.
Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.3/5 (64 download)
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Author : Bernd Michael Rode
Publisher : Wiley-VCH
ISBN 13 : 9783527317738
Total Pages : 195 pages
Book Rating : 4.3/5 (177 download)
Download or read book The Basics of Theoretical and Computational Chemistry written by Bernd Michael Rode and published by Wiley-VCH. This book was released on 2007-03-12 with total page 195 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook does away with the classic, unimaginative approach and comes straight to the point with a bare minimum of mathematics -- emphasizing the understanding of concepts rather than presenting endless strings of formulae. It nonetheless covers all important aspects of computational chemistry, such as - vector space theory - quantum mechanics - approximation methods - theoretical models - and computational methods. Throughout the chapters, mathematics are differentiated by necessity for understanding - fundamental formulae, and all the others. All formulae are explained step by step without omission, but the non-vital ones are marked and can be skipped by those who do not relish complex mathematics. The reader will find the text a lucid and innovative introduction to theoretical and computational chemistry, with food for thought given at the end of each chapter in the shape of several questions that help develop understanding of the concepts. What the reader will not find in this book are condescending sentences such as, 'From (formula A) and (formula M) it is obvious that (formula Z).'
Author : Marcy H. Towns
Publisher : American Chemical Society
ISBN 13 : 9780841234352
Total Pages : 288 pages
Book Rating : 4.2/5 (343 download)
Download or read book It's Just Math written by Marcy H. Towns and published by American Chemical Society. This book was released on 2020-06 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: At the interface between chemistry and mathematics, this book brings together research on the use mathematics in the context of undergraduate chemistry courses. These university-level studies also support national efforts expressed in the Next Generation Science Standards regarding the importance of skills, such as quantitative reasoning and interpreting data. Curated by award-winning leaders in the field, this book is useful for instructors in chemistry, mathematics, and physics at the secondary and university levels.
Author : Subhash C. Basak
Publisher : Bentham Science Publishers
ISBN 13 : 9781681080536
Total Pages : 0 pages
Book Rating : 4.0/5 (85 download)
Download or read book Advances in Mathematical Chemistry and Applications: Volume 2 written by Subhash C. Basak and published by Bentham Science Publishers. This book was released on 2016-01-20 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 2 explores deeper the topics introduced in Volume 1, with numerous additional topics such as topological approaches for classifying fullerene isomers; chemical reaction networks; discrimination of small molecules using topological molecular descriptors; GRANCH methods for the mathematical characterization of DNA, RNA and protein sequences; linear regression methods and Bayesian techniques; in silico toxicity prediction methods; drug design; integration of bioinformatics and systems biology, molecular docking, and molecular dynamics; metalloenzyme models; protein folding models; molecular periodicity; generalized topologies and their applications; and many more.
Author : Fred Senese
Publisher : John Wiley & Sons
ISBN 13 : 1119273234
Total Pages : 400 pages
Book Rating : 4.1/5 (192 download)
Download or read book Symbolic Mathematics for Chemists written by Fred Senese and published by John Wiley & Sons. This book was released on 2018-08-24 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: An essential guide to using Maxima, a popular open source symbolic mathematics engine to solve problems, build models, analyze data and explore fundamental concepts Symbolic Mathematics for Chemists offers students of chemistry a guide to Maxima, a popular open source symbolic mathematics engine that can be used to solve problems, build models, analyze data, and explore fundamental chemistry concepts. The author — a noted expert in the field — focuses on the analysis of experimental data obtained in a laboratory setting and the fitting of data and modeling experiments. The text contains a wide variety of illustrative examples and applications in physical chemistry, quantitative analysis and instrumental techniques. Designed as a practical resource, the book is organized around a series of worksheets that are provided in a companion website. Each worksheet has clearly defined goals and learning objectives and a detailed abstract that provides motivation and context for the material. This important resource: Offers an text that shows how to use popular symbolic mathematics engines to solve problems Includes a series of worksheet that are prepared in Maxima Contains step-by-step instructions written in clear terms and includes illustrative examples to enhance critical thinking, creative problem solving and the ability to connect concepts in chemistry Offers hints and case studies that help to master the basics while proficient users are offered more advanced avenues for exploration Written for advanced undergraduate and graduate students in chemistry and instructors looking to enhance their lecture or lab course with symbolic mathematics materials, Symbolic Mathematics for Chemists: A Guide for Maxima Users is an essential resource for solving and exploring quantitative problems in chemistry.
Author : Frank Jensen
Publisher : John Wiley & Sons
ISBN 13 : 1118681622
Total Pages : 608 pages
Book Rating : 4.1/5 (186 download)
Download or read book Introduction to Computational Chemistry written by Frank Jensen and published by John Wiley & Sons. This book was released on 2013-03-22 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Computational Chemistry, Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.
Author : Jürgen Jost
Publisher : Springer Nature
ISBN 13 : 3031100948
Total Pages : 130 pages
Book Rating : 4.0/5 (311 download)
Download or read book The Evolution of Chemical Knowledge written by Jürgen Jost and published by Springer Nature. This book was released on 2022-10-05 with total page 130 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry shapes and creates the disposition of the world's resources and provides novel substances for the welfare and hazard of our civilisation at an exponential rate. Can we model the evolution of chemical knowledge? This book not only provides a positive answer to the question, it provides the formal models and available data to model chemical knowledge as a complex dynamical system based on the mutual interaction of the social, semiotic and material systems of chemistry. These systems, which have evolved over the history, include the scientists and institutions supporting chemical knowledge (social system); theories, concepts and forms of communication (semiotic system) and the substances, reactions and technologies (material system) central for the chemical practice. These three systems, which have traditionally been mostly studied in isolation, are brought together in this book in a grand historical narrative, on the basis of comprehensive data sets and supplemented by appropriate tools for their formal analysis. We thereby develop a comprehensive picture of the evolution of chemistry, needed for better understanding the past, present and future of chemistry as a discipline. The interdisciplinary character of this book and its non-technical language make it an ideal complement to more traditional material in undergraduate and graduate courses in chemistry, history of science and digital humanities.
Author :
Publisher : Academic Press
ISBN 13 : 0128028688
Total Pages : 398 pages
Book Rating : 4.1/5 (28 download)
Download or read book Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A written by and published by Academic Press. This book was released on 2015-08-06 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents a series of articles concerning current important topics in quantum chemistry. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology Features detailed reviews written by leading international researchers
