Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Molecular Electrostatic Potentials PDF full book. Access full book title Molecular Electrostatic Potentials by J.S. Murray. Download full books in PDF and EPUB format.
Author: J.S. Murray Publisher: Elsevier ISBN: 9780080536859 Category : Science Languages : en Pages : 664
Book Description
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.
Author: J.S. Murray Publisher: Elsevier ISBN: 9780080536859 Category : Science Languages : en Pages : 664
Book Description
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.
Author: Peter Politzer Publisher: Springer Science & Business Media ISBN: 147579634X Category : Science Languages : en Pages : 473
Book Description
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.
Author: Shridhar R. Gadre Publisher: Universities Press ISBN: 9788173712968 Category : Electrostatics Languages : en Pages : 158
Book Description
This book introduces the subject of molecular electrostatics to postgraduate students, teachers and young researchers in chemistry, physics and biology. It discusses rigorous as well as applied aspects of the molecular electrostatic potential (MESP) and provides an essence of relevant mathematical arguments, without going into detailed derivations. A number of color illustrations highlight the salient features of MESP.
Author: Dmitri Fedorov Publisher: CRC Press ISBN: 1420078496 Category : Science Languages : en Pages : 304
Book Description
Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie
Author: Jan H. Jensen Publisher: CRC Press ISBN: 1420075276 Category : Science Languages : en Pages : 192
Book Description
Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand
Author: Anne-Marie Sapse Publisher: Oxford University Press, USA ISBN: 0195098730 Category : Medical Languages : en Pages : 248
Book Description
For the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations, this book teaches the use of quantum chemical computer programs without going into the complete mathematical details.
Author: Samuel J. Ling Publisher: ISBN: 9789888407613 Category : Science Languages : en Pages : 818
Book Description
University Physics is designed for the two- or three-semester calculus-based physics course. The text has been developed to meet the scope and sequence of most university physics courses and provides a foundation for a career in mathematics, science, or engineering. The book provides an important opportunity for students to learn the core concepts of physics and understand how those concepts apply to their lives and to the world around them. Due to the comprehensive nature of the material, we are offering the book in three volumes for flexibility and efficiency. Coverage and Scope Our University Physics textbook adheres to the scope and sequence of most two- and three-semester physics courses nationwide. We have worked to make physics interesting and accessible to students while maintaining the mathematical rigor inherent in the subject. With this objective in mind, the content of this textbook has been developed and arranged to provide a logical progression from fundamental to more advanced concepts, building upon what students have already learned and emphasizing connections between topics and between theory and applications. The goal of each section is to enable students not just to recognize concepts, but to work with them in ways that will be useful in later courses and future careers. The organization and pedagogical features were developed and vetted with feedback from science educators dedicated to the project. VOLUME II Unit 1: Thermodynamics Chapter 1: Temperature and Heat Chapter 2: The Kinetic Theory of Gases Chapter 3: The First Law of Thermodynamics Chapter 4: The Second Law of Thermodynamics Unit 2: Electricity and Magnetism Chapter 5: Electric Charges and Fields Chapter 6: Gauss's Law Chapter 7: Electric Potential Chapter 8: Capacitance Chapter 9: Current and Resistance Chapter 10: Direct-Current Circuits Chapter 11: Magnetic Forces and Fields Chapter 12: Sources of Magnetic Fields Chapter 13: Electromagnetic Induction Chapter 14: Inductance Chapter 15: Alternating-Current Circuits Chapter 16: Electromagnetic Waves
Author: Fernando Galembeck Publisher: Springer ISBN: 3319523740 Category : Science Languages : en Pages : 230
Book Description
This book provides new clues for understanding electrostatic charging in solids and liquids, resulting from the surge of research in this active area of science that is taking place since the 1990's but is still largely unknown to most researchers, lecturers and engineers. Written by a leading researcher in this field, this book describes the formation and properties of the Earth capacitor, the production of environmental electricity and its effect on natural and anthropic systems and examines many situations in which water may play a decisive role in electrostatic behavior. The authors present an informed critique of the long-held assumption that pure substances should be electroneutral. In this regard, the authors show that charge partition and accumulation is expected considering the electrochemical potential under non-zero electrostatic potential, which prevails at Earth surface. This book provides conceptual tools to guide the reader through the complexities and consequences of electrostatic phenomena while covering exciting current topics such as energy scavenging from the environment, electrostatic based green production, energy-saving processes, electrochemistry at the solid-gas interface, therapeutic electrostatic treatments, applications in sanitation and pest control and control of atmospheric electricity and its use in climate engineering.
Author: Alan Hinchliffe Publisher: John Wiley & Sons ISBN: 1119964814 Category : Science Languages : en Pages : 369
Book Description
A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.
Author: J.S. Murray
Author: J.S. Murray
Author: Peter Politzer
Author: Shridhar R. Gadre
Author: Peter Politzer
Author: Dmitri Fedorov
Author: Jan H. Jensen
Author: Anne-Marie Sapse
Author: Samuel J. Ling
Author: Fernando Galembeck
Author: Alan Hinchliffe