Structures And Molecular Surface Electrostatic Potentials Of High Density C N H Systems
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Structures And Molecular Surface Electrostatic Potentials Of High Density C N H Systems
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Author :
language : en
Publisher:
Release Date : 1996
Structures And Molecular Surface Electrostatic Potentials Of High Density C N H Systems written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with categories.
Tri-s-triazine and two ditetrazolodiazines are known to have unusually high crystal densities (for unsubstituted C, N, H compounds). We have used a nonlocal density functional procedure to compute the geometries and energies of these and three related molecules, and then calculated the ab initio SCF electrostatic potentials on their molecular surfaces. We attribute the high densities to the relatively small molecular volumes and the strong intermolecular attractions arising from highly varying surface potentials. The energy differences of the two ditetrazoles and their diazide tautomers were computed, as well as for the dinitro derivative of one of the former. jg p1.
Chemical Applications Of Atomic And Molecular Electrostatic Potentials
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Author : Peter Politzer
language : en
Publisher: Springer
Release Date : 1981-03-01
Chemical Applications Of Atomic And Molecular Electrostatic Potentials written by Peter Politzer and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1981-03-01 with Science categories.
On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.
And Hole Interactions
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Author : Antonio Frontera
language : en
Publisher: MDPI
Release Date : 2021-03-30
And Hole Interactions written by Antonio Frontera and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-30 with Science categories.
This book describes unconventional noncovalent interactions and analyzes their importance for crystal growth in organic and hybrid organic–inorganic systems. Several examples illustrate how the combination of theory and experiment allows rationalizing the strength and directionality of noncovalent interactions. This book elegantly describes the results of a survey of X-ray structures of main group element compounds (M = Sn, Pb As, Sb, Bi, and Te) exhibiting intermolecular M•••Se noncovalent interactions in one of its chapters. Moreover, it provides a consistent description of noncovalent interactions, covering most groups of the periodic table. The interactions are described and discussed using their trivial names. That is, a comprehensive and accurate description is provided for alkali, alkaline earth, regium, spodium, triel, tetrel, pnictogen, chalcogen, halogen, and aerogen bonding interactions. No other book is available covering such an extensive number of interactions and examples where these interactions are relevant. relevant.
Density Functional Theory
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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20
Density Functional Theory written by David S. Sholl 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 2011-09-20 with Science categories.
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Oil And Gas Production Handbook An Introduction To Oil And Gas Production
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Author : Havard Devold
language : en
Publisher: Lulu.com
Release Date : 2013
Oil And Gas Production Handbook An Introduction To Oil And Gas Production written by Havard Devold and has been published by Lulu.com this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with Gas fields categories.
Table Of Molecular Integrals
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Author : Masao Kotani
language : en
Publisher:
Release Date : 1955
Table Of Molecular Integrals written by Masao Kotani and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1955 with Science categories.
Supercapacitors
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Author : Francois Beguin
language : en
Publisher: John Wiley & Sons
Release Date : 2013-04-02
Supercapacitors written by Francois Beguin 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 2013-04-02 with Technology & Engineering categories.
Supercapacitors are a relatively new energy storage system that provides higher energy density than dielectric capacitors and higher power density than batteries. They are particularly suited to applications that require energy pulses during short periods of time, e.g., seconds or tens of seconds. They are recommended for automobiles, tramways, buses, cranes, fork-lifts, wind turbines, electricity load leveling in stationary and transportation systems, etc. Despite the technological maturity of supercapacitors, there is a lack of comprehensive literature on the topic. Many high performance materials have been developed and new scientific concepts have been introduced. Taking into account the commercial interest in these systems and the new scientific and technological developments now is the ideal time to publish this book, capturing all this new knowledge. The book starts by giving an introduction to the general principles of electrochemistry, the properties of electrochemical capacitors, and electrochemical characterization techniques. Electrical double layer capacitors and pseudocapacitors are then discussed, followed by the various electrolyte systems. Modelling, manufacture of industrial capacitors, constraints, testing, and reliability as well as applications are also covered. 'Supercapacitors - Materials, Systems, and Applications' is part of the series on Materials for Sustainable Energy and Development edited by Prof. G.Q. Max Lu. The series covers advances in materials science and innovation for renewable energy, clean use of fossil energy, and greenhouse gas mitigation and associated environmental technologies.
Handbook Of Porphyrin Science With Applications To Chemistry Physics Materials Science Engineering Biology And Medicine Volumes 16 20
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Author : Karl M Kadish
language : en
Publisher: World Scientific
Release Date : 2012-06-08
Handbook Of Porphyrin Science With Applications To Chemistry Physics Materials Science Engineering Biology And Medicine Volumes 16 20 written by Karl M Kadish and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-08 with Science categories.
This is the fourth set of Handbook of Porphyrin Science.Porphyrins, phthalocyanines and their numerous analogues and derivatives are materials of tremendous importance in chemistry, materials science, physics, biology and medicine. They are the red color in blood (heme) and the green in leaves (chlorophyll); they are also excellent ligands that can coordinate with almost every metal in the Periodic Table. Grounded in natural systems, porphyrins are incredibly versatile and can be modified in many ways; each new modification yields derivatives, demonstrating new chemistry, physics and biology, with a vast array of medicinal and technical applications.As porphyrins are currently employed as platforms for study of theoretical principles and applications in a wide variety of fields, the Handbook of Porphyrin Science represents a timely ongoing series dealing in detail with the synthesis, chemistry, physicochemical and medical properties and applications of polypyrrole macrocycles. Professors Karl Kadish, Kevin Smith and Roger Guilard are internationally recognized experts in the research field of porphyrins, each having his own separate area of expertise in the field. Between them, they have published over 1500 peer-reviewed papers and edited more than three dozen books on diverse topics of porphyrins and phthalocyanines. In assembling the new volumes of this unique handbook, they have selected and attracted the very best scientists in each sub-discipline as contributing authors.This handbook will prove to be a modern authoritative treatise on the subject as it is a collection of up-to-date works by world-renowned experts in the field. Complete with hundreds of figures, tables and structural formulas, and thousands of literature citations, all researchers and graduate students in this field will find the Handbook of Porphyrin Science an essential, major reference source for many years to come.
Applications Of Electronic Structure Theory
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Author : Henry Schaefer
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Applications Of Electronic Structure Theory written by Henry Schaefer 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.
These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.
Surfactants And Polymers In Aqueous Solution
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Author : Krister Holmberg
language : en
Publisher: Wiley
Release Date : 2002-11-22
Surfactants And Polymers In Aqueous Solution written by Krister Holmberg and has been published by Wiley this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-11-22 with Science categories.
Many industrial formulations such as detergents, paints, foodstuff and cosmetics contain both surfactants and polymers and their interaction govern many of the properties. This book is unique in that it discusses the solution chemistry of both surfactants and polymers and also the interactions between the two. The book, which is based on successful courses given by the authors since 1992, is a revised and extended version of the first edition that became a market success with six reprints since 1998. Surfactants and Polymers in Aqueous Solution is broad in scope, providing both theoretical insights and practical help for those active in the area. This book contains a thorough discussion of surfactant types and gives information of main routes of preparation. A chapter on novel surfactants has been included in the new edition. Physicochemical phenomena such as self-assembly in solution, adsorption, gel formation and foaming are discussed in detail. Particular attention is paid to the solution behaviour of surfactants and polymers containing polyoxyethylene chains. Surface active polymers are presented and their interaction with surfactants is a core topic of the book. Protein-surfactant interaction is also important and a new chapter deals with this issue. Microemulsions are treated in depth and several important application such as detergency and their use as media for chemical reactions are presented. Emulsions and the choice of emulsifier is discussed in some detail. The new edition also contains chapters on rheology and wetting. Surfactants and Polymers in Aqueous Solution is aimed at those dealing with surface chemistry research at universities and with surfactant formulation in industry.