Maths for Chemistry

A Chemist's Toolkit of Calculations
Author: Paul Monk,Lindsey J. Munro
Publisher: Oxford University Press
ISBN: 0199541299
Category: Mathematics
Page: 542
View: 4816

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Maths for Chemistry recognizes the challenges faced by many students in equipping themselves with the maths skills needed to gain a full understanding of chemistry, offering a carefully-structured and steadily-paced introduction to the essential mathematical concepts all chemistry students should master.

Maths for Chemistry

A Chemist's Toolkit of Calculations
Author: Paul M. S. Monk
Publisher: Oxford University Press, USA
ISBN: 9780199277414
Category: Science
Page: 310
View: 2135

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Mathematical skills and concepts lie at the heart of chemistry, yet they are an aspect of the subject that students fear the most.Maths for Chemistry recognizes the reality of chemical education today, and the challenges faced by many students in equipping themselves with the maths skills necessary to gain a full understanding of chemistry. Working from basic yet fundamental principles, the book builds the student's confidenceby leading them through the subject in a steady, progressive way.Opening with an introduction to the 'language' of maths and essential rules of algebra, the book goes on to cover powers, indices, logs and exponential functions, graphical functions, and trigonometry, before leading the student through both differentiation and integration. With its modular structure, the book presents material in short, manageable sections to keep the content as accessible and readily digestible as possible. Maths for Chemistry is the perfect introduction to the essential mathematical concepts which all chemistry students should master.Online Resource Centre:The companion web site features:For lecturers (password-protected):DT Figures from the book available to download, to facilitate lecture preparationDT Solutions to end of chapter problems, to aid assessment

Maths for Chemists: Numbers, functions and calculus


Author: Martin Cockett,Graham Doggett
Publisher: Royal Society of Chemistry
ISBN: 9780854046775
Category: Education
Page: 189
View: 2222

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The two volumes of Maths for Chemists provide an excellent resource for all undergraduate chemistry students but are particularly focussed on the needs of students who may not have studied mathematics beyond GCSE level (or equivalent). The texts are introductory in nature and adopt a sympathetic approach for students who need support and understanding in working with the diverse mathematical tools required in a typical chemistry degree course. The early chapters of Maths for Chemists Volume I: Numbers, Functions and Calculus provide a succinct introduction to the important mathematical skills of algebraic manipulation, trigonometry, numbers, functions, units and the general grammar of maths. Later chapters build on these basic mathematical principles as a foundation for the development of differential and integral calculus. In spite of the introductory nature of this volume, some of the more important mathematical tools required in quantum chemistry are deliberately included, through a gradual introduction to, and development of, the concept of the eigenvalue problem. Ideal for the needs of undergraduate chemistry students, Tutorial Chemistry Texts is a major series consisting of short, single topic or modular texts concentrating on the fundamental areas of chemistry taught in undergraduate science courses. Each book provides a concise account of the basic principles underlying a given subject, embodying an independent-learning philosophy and including worked examples.

Maths for Chemists


Author: Martin Cockett,Graham Doggett
Publisher: Royal Society of Chemistry
ISBN: 1849733597
Category: Education
Page: 389
View: 9078

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This is a new edition of the combined Volumes I and II of the hugely successful Tutorial Chemistry Texts Maths for Chemists. The new edition will continue to provide an excellent resource for all undergraduate chemistry students particularly focussing on the needs of students who may not have studied mathematics beyond GCSE level (or equivalent). The text is introductory in nature and adopts a sympathetic approach for students who need support and understanding in working with the diverse mathematical tools required in a typical chemistry degree course. The topics covered include: power series, which are used to formulate alternative representations of functions and are important in model building in chemistry; complex numbers and complex functions, which appear in quantum chemistry, spectroscopy and crystallography; matrices and determinants used in the solution of sets of simultaneous linear equations and in the representation of geometrical transformations used to describe molecular symmetry characteristics; and vectors which allow the description of directional properties of molecules. New material includes a new chapter on Statistics and Error Analysis. Ideal for the needs of undergraduate chemistry students, Maths for Chemists is a comprehensive text consisting of short, single topic or modular texts concentrating on the fundamental areas of chemistry taught in undergraduate science courses. It provides a concise account of the basic principles underlying a given subject, embodying an independent-learning philosophy and including worked examples.

Chemical and Biomedical Engineering Calculations Using Python


Author: Jeffrey J. Heys
Publisher: John Wiley & Sons
ISBN: 1119267064
Category: Science
Page: 288
View: 3263

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2.2.1 Installation of Python -- 2.2.2 Alternative to Installation: SageMathCloud -- 2.3 Python Variables and Operators -- 2.3.1 Updating Variables -- 2.3.2 Containers -- 2.4 External Libraries -- 2.4.1 Finding Documentation -- Problems -- Additional Resources -- References -- Chapter 3 Programming Basics -- 3.1 Comparators and Conditionals -- 3.2 Iterators and Loops -- 3.2.1 Indentation Style -- 3.3 Functions -- 3.3.1 Pizza Example -- 3.3.2 Print Function -- 3.4 Debugging or Fixing Errors -- 3.5 Top 10+ Python Error Messages -- Problems -- Additional Resources -- References

Career Management for Chemists

A Guide to Success in a Chemistry Career
Author: John Fetzer,John Charles Fetzer
Publisher: Springer Science & Business Media
ISBN: 9783540208990
Category: Science
Page: 266
View: 1357

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John Fetzer’s "Career Management for Chemists" provides ample, common-sense guidance on the key topics such as: Resumés and CVs, Staying Driven & Current, Personal Skills & Traits Networking, Teamwork & Leadership, Speaking & Listening Writing Research Papers, Mentoring, Behavior & Rewards The practical coverage reflects not only his long professional experience but also his insight that, especially in today’s changing workplace, expectations and strategies for career management require constant re-evaluation. Provides real, common-sense, and proven means to enrich and make more rewarding a technical career. Pre-publication comments from colleagues - "Not only the student who is taking his first steps in the scientific world would profit abundantly by mining this book for views and ideas on the different sides of his chosen career. Also the seasoned scientist will be stimulated to scrutinize his own habits and pick up new thoughts, thereby becoming a more skilled instructor of his younger colleagues." J. Andersson, University of Münster, Germany "As one of the international collaborators of Dr. John Fetzer, I want to warmly congratulate him. His efforts nicely summarize very important topics for all who work in scientific activities. But, at the same time, Career Management for Chemists also provides some real insights for many people who are not working in science. This is a nice guidebook on how to enrich our lives and help us to become more successful!! K. Jinno, Toyohashi University of Technology

Mathematical Challenges from Theoretical/Computational Chemistry


Author: Committee on Mathematical Challenges from Computational Chemistry,Commission on Physical Sciences, Mathematics, and Applications,Division on Engineering and Physical Sciences,National Research Council
Publisher: National Academies Press
ISBN: 0309560640
Category: Mathematics
Page: 126
View: 4049

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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.

Mathematical Challenges from Theoretical/Computational Chemistry


Author: N.A
Publisher: National Academies
ISBN: N.A
Category: Mathematics
Page: 131
View: 4795

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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.

Mathematical Physics in Theoretical Chemistry


Author: S. M. Blinder,J. E. House
Publisher: Elsevier
ISBN: 0128137010
Category: Science
Page: 423
View: 5618

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Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. Brings together the most important aspects and recent advances in theoretical and computational chemistry Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry

Computational Chemistry

Introduction to the Theory and Applications of Molecular and Quantum Mechanics
Author: Errol Lewars
Publisher: Springer Science & Business Media
ISBN: 9781402074226
Category: Science
Page: 471
View: 8523

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This work provides an overview of computational chemistry, explaining the basic underlying theory at a meaningful level that is not beyond beginners. The large number of references should make this book useful not only to undergraduates but also to graduate students and researchers.

Excel for Chemists

A Comprehensive Guide
Author: E. Joseph Billo
Publisher: John Wiley & Sons
ISBN: 047146080X
Category: Science
Page: 483
View: 8398

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Reviews from the First Edition: "Excel® for Chemists should be part ofany academic library offering courses and programs in chemistry.There is no other book on the market that deals so thoroughly withthe application of Excel for analyzing chemical data. Highlyrecommended, for upper-division undergraduates throughprofessionals." -Choice "I highly recommend this book; treat yourself to it; assign itto a class; give it as a gift." -The Nucleus Chemists across all subdisciplines use Excel to record data intabular form, but few have learned to take full advantage of thescientific calculating power within this program. Excel is capableof helping chemists process, analyze, and present scientific data,from the relatively simple to the highly complex.Excel® for Chemists, Second Edition has beenrevised and updated, not only to take into account the changes thatwere made in Excel, but also to incorporate an abundance of newexamples. Arranged in a user-friendly format, this book containsillustrations and examples of chemical applications, useful "Howto" boxes outlining how to accomplish complex tasks in Excel, andstep-by-step instructions for programming Excel to automaterepetitive data-processing tasks. In addition, tips are provided tospeed, simplify, and improve your use of Excel. Included is aCD-ROM, usable in either Macintosh or IBM/Windows environments withmany helpful spreadsheet templates, macros, and other tools. Entirely new chapters contained in this Second Editionfeature: Array formulas covered in depth in a separate chapter, alongwith a comprehensive review of using arrays in VBA How to create a worksheet with controls, such as optionbuttons, check boxes, or a list box An extensive list of shortcut keys-over 250 for Macintosh orPC-is provided in the appendix Whether as a text for students or as a reference for chemicalprofessionals in industry, academia, or government,Excel® for Chemists, Second Edition providesa valuable resource for using Excel to manage various chemicalcalculations.

Mathematical Problems for Chemistry Students


Author: Gyorgy Pota
Publisher: Elsevier
ISBN: 0080464890
Category: Mathematics
Page: 258
View: 1762

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Mathematical Problems for Chemistry Students has been compiled and written (a) to help chemistry students in their mathematical studies by providing them with mathematical problems really occurring in chemistry (b) to help practising chemists to activate their applied mathematical skills and (c) to introduce students and specialists of the chemistry-related fields (physicists, mathematicians, biologists, etc.) into the world of the chemical applications. Some problems of the collection are mathematical reformulations of those in the standard textbooks of chemistry, others were taken from theoretical chemistry journals. All major fields of chemistry are covered, and each problem is given a solution. This problem collection is intended for beginners and users at an intermediate level. It can be used as a companion to virtually all textbooks dealing with scientific and engineering mathematics or specifically mathematics for chemists. * Covers a wide range of applications of the most essential tools in applied mathematics * A new approach to a number of classical textbook-problems * A number of non-classical problems are included

Chemical Kinetics and Reaction Dynamics


Author: Paul L. Houston
Publisher: Courier Corporation
ISBN: 0486131696
Category: Science
Page: 352
View: 7650

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DIVThis text teaches the principles underlying modern chemical kinetics in a clear, direct fashion, using several examples to enhance basic understanding. Solutions to selected problems. 2001 edition. /div

Electronic, Atomic and Molecular Calculations

Applying the Generator Coordinate Method
Author: Milan Trsic,Alberico da Silva
Publisher: Elsevier
ISBN: 9780080547084
Category: Science
Page: 320
View: 2305

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The Generator Coordinate Method (GCM) is a mathematical tool for the understanding of stable atomic nuclei. Electronic, Atomic and Molecular Calculations is designed to assist scientists applying GCM in the analysis of the electronic structure of atoms and molecules. There have been numerous publications covering nuclear physics and electronic structure of atoms and molecules, but this book is unique in the sense that it specifically addresses the application of GCM for such purposes. Using this book, researchers will be able to understand and calculate the electronic structure in a novel manner. * Only book that covers the Generator Coordinate Method and applications for atoms, molecules and nuclei * Clearly describes how the GCM can be used as a powerful tool for design of atomic basis sets * Reviews current literature on GCM in atomic and molecular fields and a large part of the literature of the method in nuclear physics

Mathematical Chemistry and Chemoinformatics

Structure Generation, Elucidation and Quantitative Structure-Property Relationships
Author: Adalbert Kerber,Reinhard Laue,Markus Meringer,Christoph Rücker,Emma Schymanski
Publisher: Walter de Gruyter
ISBN: 3110254077
Category: Science
Page: 520
View: 5549

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More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.

Mathematical Tools for Physicists


Author: Michael Grinfeld
Publisher: John Wiley & Sons
ISBN: 3527684271
Category: Science
Page: 632
View: 1100

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The new edition is significantly updated and expanded. This unique collection of review articles, ranging from fundamental concepts up to latest applications, contains individual contributions written by renowned experts in the relevant fields. Much attention is paid to ensuring fast access to the information, with each carefully reviewed article featuring cross-referencing, references to the most relevant publications in the field, and suggestions for further reading, both introductory as well as more specialized. While the chapters on group theory, integral transforms, Monte Carlo methods, numerical analysis, perturbation theory, and special functions are thoroughly rewritten, completely new content includes sections on commutative algebra, computational algebraic topology, differential geometry, dynamical systems, functional analysis, graph and network theory, PDEs of mathematical physics, probability theory, stochastic differential equations, and variational methods.

A Trajectory Description of Quantum Processes. II. Applications

A Bohmian Perspective
Author: Ángel S. Sanz,Salvador Miret-Artés
Publisher: Springer
ISBN: 3642179746
Category: Science
Page: 333
View: 8292

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Trajectory-based formalisms are an intuitively appealing way of describing quantum processes because they allow the use of "classical" concepts. Beginning as an introductory level suitable for students, this two-volume monograph presents (1) the fundamentals and (2) the applications of the trajectory description of basic quantum processes. This second volume is focussed on simple and basic applications of quantum processes such as interference and diffraction of wave packets, tunneling, diffusion and bound-state and scattering problems. The corresponding analysis is carried out within the Bohmian framework. By stressing its interpretational aspects, the book leads the reader to an alternative and complementary way to better understand the underlying quantum dynamics.