Download or read book Long range Interaction Potentials for Oxygen written by Willard E. Meador and published by . This book was released on 1971 with total page 36 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Long range Atomic Interaction Potentials for Nitrogen written by Willard E. Meador and published by . This book was released on 1970 with total page 36 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book NASA Technical Note written by and published by . This book was released on 1971 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical and Computational Models for Organic Chemistry written by S.J. Formosinho and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 445 pages. Available in PDF, EPUB and Kindle. Book excerpt: The papers in this volume were presented at the NATO Advanced Study Institute held in Porto Novo, Portugal, August 26 - September 8, 1990. The Institute has been able to cover a wide spectrum of the Theoretical and Computational Models for organic molecules and organic reactions, ranging from the ab initio to the more empirical approaches, in the tradition established in the previous Institutes at S. Feliu de Guixols (Spain) and Altinoluk (Turkey). The continuity with this work was achieved by inviting half of the lecturers present in those meetings. But other important subjects were also covered at Porto Novo by new lecturers, both from universities and the industry. Molecular Mechanics, Protein Structure and Unidimensional Models were introduced by the first time. The concept of building on the expertise already acquired and available, both in terms of methods and contents, to develop in new directions, was appreciated by participants and lecturers. The Institute first considered the fundamentals of molecular orbital computations and ab initio methods and the construction of Potential Energy Surfaces. These subjects were further explored in several applications related with optimization of equilibrium geometries and transition structures. Practical examples were studied in Tutorial sessions and solved in the computational projects making use of the Gaussian 88 and Gaussian 90 programs. Empirical models can be complementary to the quantum-mechanical ones in equilibrium geometry optimizations.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1988 with total page 712 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Download or read book Molecular Electrostatic Potentials written by J.S. Murray and published by Elsevier. This book was released on 1996-11-22 with total page 681 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons.This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.
Download or read book Molecule Surface Interactions Volume 76 written by K. P. Lawley and published by John Wiley & Sons. This book was released on 2009-09-08 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text is the first of a two-volume work on molecule surface interactions addressing topics in chemical physics, surface science, physical chemistry, materials science, and electronics and semiconductor manufacture. As with the other titles in the Advances in Chemical Physics series, the chapters are written by an international group of contributors and cover a wide range of important issues in the field.
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1975 with total page 700 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Interactions Between Nitrogen and Oxygen Molecules written by Willard E. Meador and published by . This book was released on 1960 with total page 32 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theory of Chemical Reaction Dynamics written by Antonio Laganà and published by Springer Science & Business Media. This book was released on 2006-03-28 with total page 498 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003
Download or read book Forcefields for Atomistic Scale Simulations Materials and Applications written by Akarsh Verma and published by Springer Nature. This book was released on 2022-08-19 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.
Download or read book Water in Nominally Anhydrous Minerals written by Hans Keppler and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 62 of Reviews in Mineralogy and Geochemistry reviews the recent research in the geochemistry and mineral physics of hydrogen in the principal mineral phases of the Earth's crust and mantle. Contents: Analytical Methods for Measuring Water in Nominally Anhydrous Minerals The Structure of Hydrous Species in Nominally Anhydrous Minerals: Information from Polarized IR Spectroscopy Structural Studies of OH in Nominally Anhydrous Minerals Using NMR Atomistic Models of OH Defects in Nominally Anhydrous Minerals Hydrogen in High Pressure Silicate and Oxide Mineral Structures Water in Nominally Anhydrous Crustal Minerals: Speciation, Concentration, and Geologic Significance Water in Natural Mantle Minerals I: Pyroxenes Water in Natural Mantle Minerals II: Olivine, Garnet and Accessory Minerals Thermodynamics of Water Solubility and Partitioning The Partitioning of Water Between Nominally Anhydrous Minerals and Silicate Melts The Stability of Hydrous Mantle Phases Hydrous Phases and Water Transport in the Subducting Slab Diffusion of Hydrogen in Minerals Effect of Water on the Equation of State of Nominally Anhydrous Minerals Remote Sensing of Hydrogen in Earth's Mantle
Download or read book Molecular Physical Chemistry written by José J. C. Teixeira-Dias and published by Springer. This book was released on 2017-01-16 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the physical chemistry textbook for students with an affinity for computers! It offers basic and advanced knowledge for students in the second year of chemistry masters studies and beyond. In seven chapters, the book presents thermodynamics, chemical kinetics, quantum mechanics and molecular structure (including an introduction to quantum chemical calculations), molecular symmetry and crystals. The application of physical-chemical knowledge and problem solving is demonstrated in a chapter on water, treating both the water molecule as well as water in condensed phases. Instead of a traditional textbook top-down approach, this book presents the subjects on the basis of examples, exploring and running computer programs (Mathematica®), discussing the results of molecular orbital calculations (performed using Gaussian) on small molecules and turning to suitable reference works to obtain thermodynamic data. Selected Mathematica® codes are explained at the end of each chapter and cross-referenced with the text, enabling students to plot functions, solve equations, fit data, normalize probability functions, manipulate matrices and test physical models. In addition, the book presents clear and step-by-step explanations and provides detailed and complete answers to all exercises. In this way, it creates an active learning environment that can prepare students for pursuing their own research projects further down the road. Students who are not yet familiar with Mathematica® or Gaussian will find a valuable introduction to computer-based problem solving in the molecular sciences. Other computer applications can alternatively be used. For every chapter learning goals are clearly listed in the beginning, so that readers can easily spot the highlights, and a glossary in the end of the chapter offers a quick look-up of important terms.
Download or read book Advances in Atomic and Molecular Physics written by and published by Academic Press. This book was released on 1966-01-01 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Atomic and Molecular Physics
Download or read book The Attribute of Water written by Chang Q Sun and published by Springer. This book was released on 2016-02-13 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book features the latest advances and future trends in water science and technology. It also discusses the scientific popularization and quantitative resolution of a variety of mysterious properties of water and ice from the perspective of hydrogen-bond cooperativity in response to stimuli such as chemical contamination, electrification, magnetification, mechanical compression, molecular undercoordination, and thermal excitation. Anomalies include the floating of ice, the Hofmeister effect in solutions, regelation of ice, slipperiness of ice, water’s tough skin, the Mpemba paradox, and the floating bridge. It also addresses the superfluidity of microchannels, hydrogen bond potentials, nanodroplet and bubble thermodynamics, quasisolidity and supersolidity, controlling superhydrophobicity–superhydrophilicity transition, and high-pressure ice formation. The target audience for this book includes students, senior scholars, engineers and practitioners in the area of physical chemistry, biology, as well as aqueous and colloid solutions.
Download or read book Computational Fluid and Solid Mechanics 2003 written by K.J Bathe and published by Elsevier. This book was released on 2003-06-02 with total page 2485 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bringing together the world's leading researchers and practitioners of computational mechanics, these new volumes meet and build on the eight key challenges for research and development in computational mechanics.Researchers have recently identified eight critical research tasks facing the field of computational mechanics. These tasks have come about because it appears possible to reach a new level of mathematical modelling and numerical solution that will lead to a much deeper understanding of nature and to great improvements in engineering design.The eight tasks are: - The automatic solution of mathematical models - Effective numerical schemes for fluid flows - The development of an effective mesh-free numerical solution method - The development of numerical procedures for multiphysics problems - The development of numerical procedures for multiscale problems - The modelling of uncertainties - The analysis of complete life cycles of systems - Education - teaching sound engineering and scientific judgement Readers of Computational Fluid and Solid Mechanics 2003 will be able to apply the combined experience of many of the world's leading researchers to their own research needs. Those in academic environments will gain a better insight into the needs and constraints of the industries they are involved with; those in industry will gain a competitive advantage by gaining insight into the cutting edge research being carried out by colleagues in academia. Features - Bridges the gap between academic researchers and practitioners in industry - Outlines the eight main challenges facing Research and Design in Computational mechanics and offers new insights into the shifting the research agenda - Provides a vision of how strong, basic and exciting education at university can be harmonized with life-long learning to obtain maximum value from the new powerful tools of analysis
Download or read book Advances in Superconductivity V written by Yoshichika Bando and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 1319 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers all research fields in high Tc Superconductivity. Breakthrougs in the single crystal growth of a monolithic device leads to a new technology.
