Problem Solving In Computational Molecular Science
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Problem Solving In Computational Molecular Science
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Author : Stephen Wilson
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Problem Solving In Computational Molecular Science written by Stephen Wilson 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 2012-12-06 with Science categories.
For all practical purposes the basic physical equations governing the behaviour of a system at the molecular level can only be solved approximately. The key issue in any reliable and accurate computational study in molecular physics and quantum chemistry is the adoption of a suitable model which contains the essential physics and chemistry, is computationally tractable, and preferably amenable to systematic refinement. The provision of advice on the choice of an appropriate model for a specific problem has so far received scant attention. This issue is becoming acute as `standard' software packages are becoming widely available and are being increasingly heavily used in both the academic and industrial sectors by researchers who have received no special training in the theoretical physics and chemistry that underpins them. This volume provides researchers whose background may not be in the computational molecular sciences with the necessary background to make intelligent use of the methods available by performing reliable calculations of appropriate accuracy and making a considered interpretation of the data so obtained.
Problem Solving In Computational Molecular Science
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Author : Stephen Wilson
language : en
Publisher:
Release Date : 2014-01-15
Problem Solving In Computational Molecular Science written by Stephen Wilson and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.
Opacity
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Author : Walter F. Huebner
language : en
Publisher: Springer Science & Business Media
Release Date : 2014-01-02
Opacity written by Walter F. Huebner 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 2014-01-02 with Science categories.
This book covers all aspects of opacity and equations of state for gases, plasmas, and dust. The discussion emphasizes the continuous transformation of the equilibrium compositions of these phases as a function of temperature and density.
Computational Medicinal Chemistry For Drug Discovery
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Author : Patrick Bultinck
language : en
Publisher: CRC Press
Release Date : 2003-12-17
Computational Medicinal Chemistry For Drug Discovery written by Patrick Bultinck and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-12-17 with Science categories.
Observing computational chemistry's proven value to the introduction of new medicines, Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than 50 preeminent scientists, this book surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. It also examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
Quantum Systems In Chemistry And Physics
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Author : Alfonso Hernández-Laguna
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Quantum Systems In Chemistry And Physics written by Alfonso Hernández-Laguna 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 2006-04-11 with Science categories.
These two volumes collect forty-four selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada (Spain), April 19–22, 1998. Ninety-nine scientists from Bulgaria, Columbia, Cuba, Denmark, Finland, France, Germany, Hungary, Israel, Italy, Mexico, Netherlands, Norway, Poland, Russia, Slovakia, Spain, Sweden, United Ki- dom, Uruguay and Venezuela attended the workshop, discussing the state of the art, new trends, and future evolution of the methods and applications. The workshop took place at the ‘Los Alixares’ Hotel, where 45 lectures were given by prominent members of the scientific community; in addition, 49 posters were presented in two very animated sessions. The success of this workshop is due, without doubt, to the excellent tradition initiated at the previous workshops, organised by Prof. R. McWeeny in San Miniato, Pisa (Italy), 1996, and by Prof. S. Wilson in Oxford (United Kingdom), 1997. These workshops create occasions for meetings and disc- sions on the current state of the art, emerging methods and applications and new trends in this area of science. The three meetings were sponsored and partially supported by the European Union (EU) in the frame of the Cooperation in Science and Technology (COST) chemistry actions.
Recent Advances In Relativistic Molecular Theory
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Author : Kimihiko Hirao
language : en
Publisher: World Scientific
Release Date : 2004-01-20
Recent Advances In Relativistic Molecular Theory written by Kimihiko Hirao and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-01-20 with Science categories.
Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the Schrödinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20-25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry finds a wider range of applications.With the increasing use of relativistic quantum chemical techniques in chemistry, there is an obvious need to provide experts' reviews of the methods and algorithms. This volume aims to disseminate aspects of relativistic many-electron theories and their exciting developments by practitioners. Together, the nine chapters provide an in-depth account of the most important topics of contemporary research in relativistic quantum chemistry, ranging from quasirelativistic effective core potential methods to relativistic coupled cluster theory.
An Introduction To Computational Biochemistry
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Author : C. Stan Tsai
language : en
Publisher: John Wiley & Sons
Release Date : 2003-03-31
An Introduction To Computational Biochemistry written by C. Stan Tsai and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-03-31 with Science categories.
This comprehensive text offers a solid introduction to the biochemical principles and skills required for any researcher applying computational tools to practical problems in biochemistry. Each chapter includes an introduction to the topic, a review of the biological concepts involved, a discussion of the programming and applications used, key references, and problem sets and answers. Providing detailed coverage of biochemical structures, enzyme reactions, metabolic simulation, genomic and proteomic analyses, and molecular modeling, this is the perfect resource for students and researchers in biochemistry, bioinformatics, bioengineering and computational science.
Theoretical Chemistry And Physics Of Heavy And Superheavy Elements
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Author : U. Kaldor
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Theoretical Chemistry And Physics Of Heavy And Superheavy Elements written by U. Kaldor 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 2013-06-29 with Science categories.
Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the application of relativistic quantum mechanics to the many-body prob lem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computa tional algorithms which facilitate their application. This interest is fu elled by the need to develop robust, yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms. Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of every atom in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.
Spin States In Biochemistry And Inorganic Chemistry
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Author : Marcel Swart
language : en
Publisher: John Wiley & Sons
Release Date : 2015-09-22
Spin States In Biochemistry And Inorganic Chemistry written by Marcel Swart and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-09-22 with Science categories.
It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.
Applying Molecular And Materials Modeling
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Author : Phillip R. Westmoreland
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17
Applying Molecular And Materials Modeling written by Phillip R. Westmoreland 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 2013-04-17 with Science categories.
Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.