Computational Thermochemistry
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Computational Thermochemistry
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Author : Karl K. Irikura
language : en
Publisher:
Release Date : 1998
Computational Thermochemistry written by Karl K. Irikura and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1998 with Science categories.
Comprises 20 contributions which grew from the August 1996 symposium. Representative paper topics include estimating phase- change enthalpies and entropies, electrostatic-covalent model parameters for molecular modeling, complete basis-set thermochemistry and kinetics, modeling free energies of solvation and transfer, use of density functional methods to compute heats of reaction, and a density functional study of periodic trends in bond energies. Together the contributions describe all the major methods used for estimating or predicting molecular thermochemistry. Appends information on software and databases for thermochemistry, essential statistical thermodynamics, and worked examples. Annotation copyrighted by Book News, Inc., Portland, OR
Computational Methods In Science And Engineering
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Author : George Maroulis
language : en
Publisher: American Inst. of Physics
Release Date : 2007-12-14
Computational Methods In Science And Engineering written by George Maroulis and has been published by American Inst. of Physics this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-12-14 with Science categories.
All papers have been peer-reviewed. The aim of ICCMSE 2007 is to bring together computational scientists and engineers from several disciplines in order to share methods, methodologies and ideas. The potential readers of these proceedings are all the scientists with interest in the following fields: Computational Mathematics, Theoretical Physics, Computational Physics, Theoretical Chemistry, Computational Chemistry, Mathematical Chemistry, Computational Engineering, Computational Mechanics, Computational Biology and Medicine, Scientific Computation, High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Software Tools, Advanced Numerical Algorithms, Modeling and Simulation of Complex Systems, Web-based Simulation and Computing, Grid-based Simulation and Computing, Computational Grids, and Computer Science.
Recent Advances In Computational Thermochemistry And Challenges For The Future
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Author :
language : en
Publisher:
Release Date : 1999
Recent Advances In Computational Thermochemistry And Challenges For The Future written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with categories.
Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is essential to many technologies. Thermochemical data provide information on stabilities and reactivities of molecules that are used, for example, in modeling reactions occurring in combustion, the atmosphere, and chemical vapor deposition. Thermochemical data is a key factor in the safe and successful scale-up of chemical processes in the chemical industry. Despite compilations of experimental thermochemical data of many molecules, there are numerous species for which there is no data. In addition, the data in the compilations is sometimes incorrect. Experimental measurements of thermochemical data are often expensive and difficult, so it is highly desirable to have computational methods that can make reliable predictions. Since the early 1970's when ab initio molecular orbital calculations became routine, one of the major goals of modern quantum chemistry has been the calculation of molecular thermochemical data to chemical accuracy (" 1 kcal/mol). After several decades of work, considerable progress has been made in attaining this goal through advances in theoretical methodology, development of computer algorithms, and increases in computer power. It is now possible to calculate reliable thermochemical properties for a fairly wide variety of molecules.
Modeling Of Chemical Reactions
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Author : R.W. Carr
language : en
Publisher: Elsevier Science
Release Date : 2007
Modeling Of Chemical Reactions written by R.W. Carr and has been published by Elsevier Science this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with Science categories.
Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful.
Computational Thermochemistry And Benchmarking Of Reliable Methods
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Author :
language : en
Publisher:
Release Date : 2006
Computational Thermochemistry And Benchmarking Of Reliable Methods written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006 with categories.
During the first and second years of the Computational Thermochemistry and Benchmarking of Reliable Methods project, we completed several studies using the parallel computing capabilities of the NWChem software and Molecular Science Computing Facility (MSCF), including large-scale density functional theory (DFT), second-order Moeller-Plesset (MP2) perturbation theory, and CCSD(T) calculations. During the third year, we continued to pursue the computational thermodynamic and benchmarking studies outlined in our proposal. With the issues affecting the robustness of the coupled cluster part of NWChem resolved, we pursued studies of the heats-of-formation of compounds containing 5 to 7 first- and/or second-row elements and approximately 10 to 14 hydrogens. The size of these systems, when combined with the large basis sets (cc-pVQZ and aug-cc-pVQZ) that are necessary for extrapolating to the complete basis set limit, creates a formidable computational challenge, for which NWChem on NWMPP1 is well suited.
Chemical And Physical Processes In Combustion
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Author : Combustion Institute (U.S.). Eastern States Section. Fall Technical Meeting
language : en
Publisher:
Release Date : 2001
Chemical And Physical Processes In Combustion written by Combustion Institute (U.S.). Eastern States Section. Fall Technical Meeting and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001 with Combustion categories.
A Chemist S Guide To Density Functional Theory
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Author : Wolfram Koch
language : en
Publisher: Wiley-VCH
Release Date : 2000-04-13
A Chemist S Guide To Density Functional Theory written by Wolfram Koch and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-04-13 with Science categories.
This text provides a detailed discussion of the merits and difficulties of DFT calculations and presents a section with explicit examples of the most important quantum chemical applications.
Electron Correlation Methodology
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Author : Angela K. Wilson
language : en
Publisher:
Release Date : 2007
Electron Correlation Methodology written by Angela K. Wilson and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with Language Arts & Disciplines categories.
Modeling is becoming a significant component in the design and analysis of chemical systems in areas such as catalysis, nanomaterials, and biological systems. With rapidly advancing technology, there is an increasing need to model molecules that are quite large and complex, and to model such systems with reasonable accuracy. However, computational methods are generally more numerous and reliable for lighter, smaller molecules since calculations on smaller molecules are less computationally demanding than for larger molecules, and can take advantage of high accuracy, but prohibitively expensive, computational approaches. Two widely used approaches for chemical modeling are ab initio correlated methods and density functional theory. Though there is great interest in using these methods for high accuracy calculations on increasingly larger and more complex chemical systems, each approach currently has limitations. Ab initio methods suffer from a high "N-scaling" problem, where the N-scaling represents the computational cost (memory, disk space, and time requirements of the calculations), thus making high accuracy calculations. Density functional methods have a much lower N-scaling, and thus calculations can be done on much larger molecules. Unfortunately, density functional calculations are generally not as reliable as ab initio approaches, and sometimes, at best can only provide a qualitative description of properties of interest. This volume brings together researchers from throughout the world to assess recent progress in the field of electronic structure methodology, focusing upon ab initio and density functional developments, and to discuss future direction. This publication will impact a number of fields including computational chemistry, organic chemistry, and inorganic chemistry. It will help to provide a closer commonality of ab initio and density functional approaches, as it brings together many of the top senior and junior scientists in both fields to address a common problem: high accuracy modeling of larger chemical systems.
Magnesium Alloys And Their Applications
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Author : Dr -Ing. K. U. Kainer (Prof.)
language : en
Publisher: Wiley-VCH
Release Date : 2000-11-17
Magnesium Alloys And Their Applications written by Dr -Ing. K. U. Kainer (Prof.) and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-11-17 with Business & Economics categories.
The need for light-weight materials, especially in the automobile industry, created renewed interest in innovative applications of magnesium materials. This demand has resulted in increased research and development activity in companies and research institutes in order to achieve an improved property profile and better choice of alloy systems. Here, development trends and application potential in different fields like the automotive industry and communication technology are discussed in an interdisciplinary framework.
Fifth International Conference On Foundations Of Computer Aided Process Design
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Author : Michael F. Malone
language : en
Publisher:
Release Date : 2000
Fifth International Conference On Foundations Of Computer Aided Process Design written by Michael F. Malone and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Science categories.
Looks at challenges for the future, including the broader challenge of extending design to include creating new value for a company, and a discussion of how emerging technologies, particularly increased computer speeds, may impact future design.