Author: Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces

Publisher: Elsevier

ISBN: 1681081970

Category: Science

Page: 376

View: 3788

Author: Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces

Publisher: Elsevier

ISBN: 1681081970

Category: Science

Page: 376

View: 3788

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: Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces

Publisher: Elsevier

ISBN: 1681080524

Category: Science

Page: 354

View: 9502

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. 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 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: Subhash C. Basak,Guillermo Restrepo ,José L. Villaveces

Publisher: Bentham Science Publishers

ISBN: 1608059286

Category: Science

Page: 356

View: 9508

"Advances in Mathematical Chemistry and Applications, Volume 1" highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical chemistry. This Volume is written by internationally renowned experts in the field. It comprises of a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology and ecological health. The contents of this book include chapters on mathematical structural descriptors of molecules and biomolecules, topological representation of molecular structure, connectivity matrices, use of weighted 2D Fingerprints in similarity-based virtual screening and much more. This ebook is a valuable resource for MSc and PhD students, academic personnel and researchers seeking updated and critically important information on the fundamental concepts of mathematical chemistry and their applications.

*Discrete Mathematics of Molecules*

Author: D H Rouvray,R B King

Publisher: Elsevier

ISBN: 0857099612

Category: Science

Page: 400

View: 2958

This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with particular reference to the powerful and much used connectivity indices. In this book an international team of leading experts review their respective fields and present their findings. The considerable benefits offered by topological indices in the investigation of chemical problems in science, medicine, and industry are highlighted. The volume records proceedings of the Harry Wiener Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001, and serves as a fitting tribute to the chemical contributions of the late Harry Wiener. Focuses on the role played by topological indices in the description and characterisation of molecular species Records the proceedings of the Harry Weiner Memorial Conference on the Role of Topology in Chemistry, held at the University of Georgia in March 2001 Along with a variety of other major topological indices, the Wiener index is discussed with particular reference to the powerful and much-used connectivity indices

Author: George Turrell

Publisher: Elsevier

ISBN: 0080511279

Category: Mathematics

Page: 424

View: 2087

Chemistry and physics share a common mathematical foundation. From elementary calculus to vector analysis and group theory, Mathematics for Chemistry and Physics aims to provide a comprehensive reference for students and researchers pursuing these scientific fields. The book is based on the authors many classroom experience. Designed as a reference text, Mathematics for Chemistry and Physics will prove beneficial for students at all university levels in chemistry, physics, applied mathematics, and theoretical biology. Although this book is not computer-based, many references to current applications are included, providing the background to what goes on "behind the screen" in computer experiments.

*Advances in Chemistry, Technology and Applications*

Author: Se-Kwon Kim

Publisher: CRC Press

ISBN: 1466595833

Category: Science

Page: 606

View: 8368

This book explores current trends in seafood science and examines various related topics including isolation aspects and different methodologies involved in seafood production. It provides detailed explanations about marine species such as fish, seaweed, and crustaceans and discusses their health benefits as well as the health risk for consumption. These topics provide a platform to develop various aquaculture/biotechnology studies. The book is essential reading for the novice and expert in marine-related fields such as aquaculture, as well as those in biotechnology, chemical sciences, natural products, materials science, pharmaceutical science, and nutraceutical science.

Author: Seymour Michael Blinder,J. E. House

Publisher: Developments in Physical & The

ISBN: 9780128136515

Category: Science

Page: 400

View: 5566

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

*Photocatalytic Technologies*

Author: N.A

Publisher: Academic Press

ISBN: 9780080912011

Category: Technology & Engineering

Page: 250

View: 3504

The cross-fertilization of physico-chemical and mathematical ideas has a long historical tradition. This volume of Advances in Chemical Engineering is almost completely dedicated to a conference on “Mathematics in Chemical Kinetics and Engineering (MaCKiE-2007), which was held in Houston in February 2007, bringing together about 40 mathematicians, chemists, and chemical engineers from 10 countries to discuss the application and development of mathematical tools in their respective fields. * Updates and informs the reader on the latest research findings using original reviews * Written by leading industry experts and scholars * Reviews and analyzes developments in the field

Author: Barry C. Arnold,N. Balakrishnan,Jose-Maria Sarabia Alegria,Roberto Minguez

Publisher: Springer Science & Business Media

ISBN: 9780817646264

Category: Mathematics

Page: 368

View: 7943

Enrique Castillo is a leading figure in several mathematical and engineering fields. Organized to honor Castillo’s significant contributions, this volume is an outgrowth of the "International Conference on Mathematical and Statistical Modeling," and covers recent advances in the field. Applications to safety, reliability and life-testing, financial modeling, quality control, general inference, as well as neural networks and computational techniques are presented.

*Advances in Concepts and Applications*

Author: Alia Tadjer,Rossen Pavlov,Jean Maruani,Erkki J. Brändas,Gerardo Delgado-Barrio

Publisher: Springer

ISBN: 3319502557

Category: Science

Page: 458

View: 4432

This book reviews the most significant developments in quantum methodology applied to a broad variety of problems in chemistry, physics, and biology. In particular, it discusses atomic and molecular structure, dynamics and spectroscopy as well as applications of quantum theory to biological and condensed matter systems. The volume contains twenty-four selected, peer-reviewed contributions based on the presentations given at the Twentieth International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XX), held in Varna, Bulgaria, in September 2015. It is divided into five sections containing the most relevant papers written by leading experts in the fields. This book will appeal to advanced graduate students, researchers, and academics involved in theoretical, quantum or statistical and computational chemical physics and physical chemistry.

Author: Mangey Ram,J. Paulo Davim

Publisher: CRC Press

ISBN: 1351371886

Category: Mathematics

Page: 334

View: 2559

Mathematical techniques are the strength of engineering sciences and form the common foundation of all novel discipline as engineering sciences. The book Advanced Mathematical Techniques in Engineering Sciences involved in an ample range of mathematical tools and techniques applied in various fields of engineering sciences. Through this book the engineers have to gain a greater knowledge and help them in the applications of mathematics in engineering sciences.

*Materials, Processes and Applications*

Author: Angelo Basile,Alfredo Cassano,Navin K Rastogi

Publisher: Elsevier

ISBN: 1782421262

Category: Technology & Engineering

Page: 666

View: 626

Advances in Membrane Technologies for Water Treatment: Materials, Processes and Applications provides a detailed overview of advanced water treatment methods involving membranes, which are increasingly seen as effective replacements for a range of conventional water treatment methods. The text begins with reviews of novel membrane materials and advances in membrane operations, then examines the processes involved with improving membrane performance. Final chapters cover the application of membrane technologies for use in water treatment, with detailed discussions on municipal wastewater and reuse in the textile and paper industries. Provides a detailed overview of advanced water treatment methods involving membranes Coverage includes advancements in membrane materials, improvement in membrane performance, and their applications in water treatment Discusses the use of membrane technologies in the production of drinking water, desalination, wastewater treatment, and recovery

*Multidisciplinary Applications in Society*

Author: Kenneth S Schmitz

Publisher: Elsevier

ISBN: 0128005998

Category: Science

Page: 1200

View: 5287

The advancements in society are intertwined with the advancements in science. To understand how changes in society occurred, and will continue to change, one has to have a basic understanding of the laws of physics and chemistry. Physical Chemistry: Multidisciplinary Applications in Society examines how the laws of physics and chemistry (physical chemistry) explain the dynamic nature of the Universe and events on Earth, and how these events affect the evolution of society (multidisciplinary applications). The ordering of the chapters reflects the natural flow of events in an evolving Universe: Philosophy of Science, the basis of the view that natural events have natural causes - Cosmology, the origin of everything from the Big Bang to the current state of the Universe - Geoscience, the physics and chemistry behind the evolution of the planet Earth from its birth to the present - Life Science, the molecules and mechanisms of life on Earth - Ecology, the interdependence of all components within the Ecosphere and the Universe - Information Content, emphasis on how words and phrases and framing of issues affect opinions, reliability of sources, and the limitations of knowledge. Addresses the four Ws of science: Why scientists believe Nature works the way it does, Who helped develop the fields of science, What theories of natural processes tell us about the nature of Nature, and Where our scientific knowledge is taking us into the future Gives a historical review of the evolution of science, and the accompanying changes in the philosophy of how science views the nature of the Universe Explores the physics and chemistry of Nature with minimal reliance on mathematics Examines the structure and dynamics of the Universe and our Home Planet Earth Provides a detailed analysis of how humans, as members of the Ecosphere, have influenced, and are continuing to influence, the dynamics of events on the paludarium called Earth Presents underlying science of current political issues that shape the future of humankind Emphasizes how words and phrases and framing of issues can influence the opinions of members of society Makes extensive use of metaphors and everyday experiences to illustrate principles in science and social interactions

*Advances in Chemistry*

Author: Cyril Heitner,Don Dimmel,John Schmidt

Publisher: CRC Press

ISBN: 9781420015805

Category: Science

Page: 683

View: 2541

Over the past four decades, there has been immense progress in every area of lignin science, ranging from the enzymology of lignin biodegradation, to the delignification of wood fiber during pulping and bleaching, to advances in spectroscopy. Lignin and Lignans: Advances in Chemistry captures the developments that have been achieved by world-class scientists in the most critical aspects of this burgeoning field. Tools for the characterization of lignin and lignans After an overview of the topic, the book discusses the significance and comparative performances of the most commonly used chemical degradation methods and presents lignin structural information based on the use of these methods. Next, the book explores spectroscopic methods, including UV-visible absorption, fluorescence, Raman, infra red (IR), near-infrared (NIR), nuclear magenetic resonance (NMR), and heteronuclear NMR spectroscopy. It then compares the results of studies of lignin in situ with studies of isolated lignins. Predicting reactivity The authors discuss polymer properties related to thermal stability and molecular motion of lignin in the solid state. They describe applications of electronic structure calculations to the chemistry of lignin, and they explore lignin reactions that occur during the chemical pulping of wood by soda, kraft, AQ, and polysulfide processes. Chemistry associated with industrial processes The book describes chemical pulp bleaching, oxidative and reductive lignin-retaining bleaching, and lignin biodegradation. It also examines the application of microorganisms and the enzymes they produce in the manufacturing of chemical and mechanical pulp. The book closes with chapters on photodegradation and chromophore formation and the pharmacological properties of lignans. Highlighting significant developments on selected topics, this essential reference for those in industry and academia is designed to fuel further research and discovery in this specialized area, especially in the emerging field of biorefining.

Author: Denis Constales,Gregory S. Yablonsky,Dagmar R. D'hooge,Joris W. Thybaut,Guy B. Marin

Publisher: Elsevier

ISBN: 0444594841

Category: Technology & Engineering

Page: 414

View: 8359

Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applications. The book presents the key areas of chemical engineering, their mathematical foundations, and corresponding modeling techniques. Modern industrial production is based on solid scientific methods, many of which are part of chemical engineering. To produce new substances or materials, engineers must devise special reactors and procedures, while also observing stringent safety requirements and striving to optimize the efficiency jointly in economic and ecological terms. In chemical engineering, mathematical methods are considered to be driving forces of many innovations in material design and process development. Presents the main mathematical problems and models of chemical engineering and provides the reader with contemporary methods and tools to solve them Summarizes in a clear and straightforward way, the contemporary trends in the interaction between mathematics and chemical engineering vital to chemical engineers in their daily work Includes classical analytical methods, computational methods, and methods of symbolic computation Covers the latest cutting edge computational methods, like symbolic computational methods

*Theory, Applications, and Numerical Methods for Differential and Stochastic Games*

Author: Michèle Breton,Krzysztof Szajowski

Publisher: Springer Science & Business Media

ISBN: 9780817680893

Category: Mathematics

Page: 565

View: 1892

This book focuses on various aspects of dynamic game theory, presenting state-of-the-art research and serving as a testament to the vitality and growth of the field of dynamic games and their applications. The selected contributions, written by experts in their respective disciplines, are outgrowths of presentations originally given at the 13th International Symposium of Dynamic Games and Applications held in Wrocław. The book covers a variety of topics, ranging from theoretical developments in game theory and algorithmic methods to applications, examples, and analysis in fields as varied as environmental management, finance and economics, engineering, guidance and control, and social interaction.

Author: Philip E. Hoggan,Erkki J. Brändas,Jean Maruani,Piotr Piecuch,Gerardo Delgado-Barrio

Publisher: Springer Science & Business Media

ISBN: 9400720769

Category: Science

Page: 630

View: 8844

Advances in the Theory of Quantum Systems in Chemistry and Physics is a collection of 32 selected papers from the scientific contributions presented at the 15th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XV), held at Magdalene College, Cambridge, UK, from August 31st to September 5th, 2010. This volume discusses the state of the art, new trends, and the future of methods in molecular quantum mechanics and their applications to a wide range of problems in chemistry, physics, and biology. The breadth and depth of the scientific topics discussed during QSCP-XV are gathered in seven sections: I. Fundamental Theory; II. Model Atoms; III. Atoms and Molecules with Exponential-Type Orbitals; IV. Density-Oriented Methods; V. Dynamics and Quantum Monte-Carlo Methodology; VI. Structure and Reactivity; VII. Complex Systems, Solids, Biophysics. Advances in the Theory of Quantum Systems in Chemistry and Physics is written for research students and professionals in Quantum systems of chemistry and physics. It also constitutes and invaluable guide for those wishing to familiarize themselves with research perspectives in the domain of quantum systems for thematic conversion or simply to gain insight into the methodological developments and applications to physics chemistry and biology that have actually become feasible by the end of 2010.

*The First Forty Years*

Author: Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria

Publisher: Elsevier

ISBN: 0080456243

Category: Science

Page: 1336

View: 1158

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field

*Fundamentals and Applications*

Author: Florinel-Gabriel Banica

Publisher: John Wiley & Sons

ISBN: 1118354230

Category: Science

Page: 576

View: 2068

Key features include: Self-assessment questions and exercises Chapters start with essential principles, then go on to address more advanced topics More than 1300 references to direct the reader to key literature and further reading Highly illustrated with 450 figures, including chemical structures and reactions, functioning principles, constructive details and response characteristics Chemical sensors are self-contained analytical devices that provide real-time information on chemical composition. A chemical sensor integrates two distinct functions: recognition and transduction. Such devices are widely used for a variety of applications, including clinical analysis, environment monitoring and monitoring of industrial processes. This text provides an up-to-date survey of chemical sensor science and technology, with a good balance between classical aspects and contemporary trends. Topics covered include: Structure and properties of recognition materials and reagents, including synthetic, biological and biomimetic materials, microorganisms and whole-cells Physicochemical basis of various transduction methods (electrical, thermal, electrochemical, optical, mechanical and acoustic wave-based) Auxiliary materials used e.g. synthetic and natural polymers, inorganic materials, semiconductors, carbon and metallic materials properties and applications of advanced materials (particularly nanomaterials) in the production of chemical sensors and biosensors Advanced manufacturing methods Sensors obtained by combining particular transduction and recognition methods Mathematical modeling of chemical sensor processes Suitable as a textbook for graduate and final year undergraduate students, and also for researchers in chemistry, biology, physics, physiology, pharmacology and electronic engineering, this bookis valuable to anyone interested in the field of chemical sensors and biosensors.

Author: Yolanda Picó

Publisher: Academic Press

ISBN: 0123848636

Category: Science

Page: 812

View: 1771

Chemical Analysis of Food: Techniques and Applications reviews new technology and challenges in food analysis from multiple perspectives: a review of novel technologies being used in food analysis, an in-depth analysis of several specific approaches, and an examination of the most innovative applications and future trends. This book won a 2012 PROSE Award Honorable Mention in Chemistry and Physics from the Association of American Publishers. The book is structured in two parts: the first describes the role of the latest developments in analytical and bio-analytical techniques and the second reviews the most innovative applications and issues in food analysis. Each chapter is written by experts on the subject and is extensively referenced in order to serve as an effective resource for more detailed information. The techniques discussed range from the non-invasive and non-destructive, such as infrared spectroscopy and ultrasound, to emerging areas such as nanotechnology, biosensors and electronic noses and tongues. Important tools for problem-solving in chemical and biological analysis are discussed in detail. Winner of a PROSE Award 2012, Book: Honorable Mention in Physical Sciences and Mathematics - Chemistry and Physics from the American Association of Publishers Provides researchers with a single source for up-to-date information in food analysis Single go-to reference for emerging techniques and technologies Over 20 renowned international contributors Broad coverage of many important techniques makes this reference useful for a range of food scientists