Modeling Marvels: Computational Anticipation of Novel Molecules

Springer Science & Business Media
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The aim of this book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. Some of these compounds, like planar carbon species or oxirene, offer no obvious practical applications; nitrogen oligomers and polymers, in contrast, have been touted as possible high-energy-density materials. What unites this otherwise eclectic collection is that these substances are unknown and offer a challenge to theory and to synthesis.

That such a challenge exists is in some cases almost obvious to most chemists. The instability of nitrogen polymers, for example, might be taken nearly as an axiom, to be quantified, but not refuted by computations and to be subjected to an almost superfluous (but rather challenging) validation by synthesis. On the other hand, oxirene, the unsaturated relative of the prosaic oxirane, presents no immediately obvious oddity, yet this molecule has defied all attempts at synthesis and remains a theoretical conundrum, in that it is not certain if it can even exist!

It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.

"A great romp through imagined molecules, a challenge to the talents of synthetic chemists! Errol Lewars leads us expertly through a wonderland of the chemical imagination, fascinating molecular structures that do not (yet) exist!"
Prof. Roald Hoffmann - Nobel Laureate, Chem. 1981- Cornell University, New York, USA

"This book is an educational and enjoyable read, devoted to species on the fringes of chemical, calculation and conceptual plausibility"
Prof. Joel Liebman, University of Maryland, Baltimore County, USA

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Additional Information

Publisher
Springer Science & Business Media
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Published on
Dec 5, 2008
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Pages
282
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ISBN
9781402069734
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Language
English
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Genres
Computers / Computer Simulation
Computers / Desktop Applications / Design & Graphics
Science / Chemistry / Organic
Science / Chemistry / Physical & Theoretical
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Content Protection
This content is DRM protected.
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As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young science, people continue to shift from their major discipline to this area. At this particular time in history we have to accept in CTOC people who were trained in Computational Theoretical Chemistry and do not know very much about Organic Chemistry, but more often the opposite case is operative Experimental Organic Chemistry who have not been exposed to Computational Theoretical Chemistry. This situation made NATO Advanced Study Institute in the field of CTOC necessary. The inhomogenity outlined above was present in the NATO Advanced Study Institute, held at Menton in July 1980, and to some degree it is noticable from the content of this volume. This book contains 20 contributions. The first contribution is an Introduc tion chapter in which the initiated experimental chemists are briefed about the subject matter. The last chapter describes very briefly the "Computational Laboratory" that was designed to help people with an experimental back ground in order to obtain some first hand experience. Between the first and the last chapters there are 18 contributions. These contributions were arranged in a spectrum from the exclusively method oriented papers to the applications of existing computational methods to problems of interest in Organic Chemistry.
Computational Phytochemistry explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, thus refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination and bioactivity testing, researchers can extract highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with, or looking to incorporate, computational methods into their phytochemical work.

Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites and building dereplicated phytochemical libraries. The role of high-throughput screening, spectral data for structural prediction, plant metabolomics and biosynthesis are all reviewed, before the application of computational aids for assessing bioactivities and virtual screening are discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction and application of active agents from natural products.

Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical researchFeatures clearly illustrated chapters contributed by highly reputed researchersCovers all key areas in phytochemical research, including virtual screening and metabolomics
Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. Topics covered include models of water itself, solution phenomena, solution interactions with stationary systems, first- and second-order kinetic phenomena, enzyme kinetics, vapor-liquid equilibrium, and atomic and molecular excited-state kinetics. The student experiences these systems through hands-on examples and guided studies.

This book is the first of its kind: a textbook and a laboratory manual about cellular automata modeling of common systems in chemistry. The book is designed to be used as a text in undergraduate courses dealing with complex systems and/or as a computational supplement to laboratory courses taught at the undergraduate level.

The book includes:

- Compact descriptions of a large variety of physical and chemical phenomena
- Illustrative examples of simulations, with exercises for further study
- An instructor's manual for use of the program.

The book will be of great value in undergraduate courses in chemistry, physics, biology, applied mathematics, and bioinformatics, and as a supplement for laboratory courses in introductory chemistry, organic chemistry, physical chemistry, medicinal chemistry, chemical engineering and other courses dealing with statistical and dynamic systems. It allows the exploration of a wide range of dynamic phenomena, many of which are not normally accessible within conventional laboratory settings due to limitations of time, cost, and experimental equipment.

The book is both a textbook on applied Cellular Automata and a lab manual for chemistry (physics, engineering) courses with lab activity. It would supplement other lab work and be an additonal book the students would use in the course.

The authors have assessed the emerging need for this kind of activity in science labs because of the cost of the practical activitites and the frequent failure of some exercises leading to lost didactic value of some experiments. This book is pioneering an alternative that will grow in use.

The authors see an emerging interest in this kind of work in courses that contain lab exercises. One such course is the graduate course that Lemont Kier gives in Life Sciences about complexity. He uses many examples and studies from Cellular Automata in the latter part of this course.

Learn the basics of 3D modeling for the popular Farming Simulator game

Do you want to get started with creating your own vehicles, maps, landscapes, and tools that you can use in the game and share with the Farming Simulator community? Then this is the resource for you! With the help of Jason van Gumster, you'll get up and running on everything you need to master 3D modeling and simulation—and have fun while doing it! Inside, you'll find out how to create and edit maps, start using the material panel, customize your mods by adding texture, use the correct file-naming conventions, test your mod in single and multiplayer modes, get a grip on using Vehicle XML, and so much more.

There's no denying that Farming Simulator players love modding—and now there's a trusted, friendly resource to help you take your modding skills to the next level and get even more out of your game. Written in plain English and packed with tons of step-by-step explanations, Farming Simulator Modding For Dummies is a great way to learn the ropes of 3D modeling with the tools available to you in the game. In no time, you'll be wowing your fellow gamesters—and yourself—with custom, kick-butt mods. So what are you waiting for?

Includes an easy-to-follow introduction to using the GIANTS 3D modeling tools Explains how to export models to Blender, Maya, 3DS Max, or FBX Provides tips for using the correct image format for textures Details how to use Photoshop and Audacity to create custom mods for Farming Simulator

Whether you're one of the legions of rabid fans of the popular Farming Simulator game or just someone who wants to learn the basics of 3D modeling and animation, you'll find everything you need in this handy guide.

The present AutoCAD reference guide is, basically, an extension of our teaching, training and working experience in the CAD (Computer Aided Design) field and covers only ~200 commands of AutoCAD. In a productivity war, not only fewer weapons (tools and commands) force us to imbibe the defeat, but more than enough weapons are also suicidal (because we have less time for selection of weapon, too). So a compromising balance has been tried to achieve the optimum.

The available average good books on AutoCAD are horribly containing 2-3 thousands of pages for main text, with dozens of pages, only for their contents. All these mess is full of unnecessary details of even very simpler commands, which user can easily learn intuitively. Even after the bulk of pages they skip some really useful commands, which could otherwise boost the productivity of end user. 

While this reference guide is intended to provide a compact guide of AutoCAD to a wide range of working CAD professionals and students, ranging from engineering streams (architectural, civil, mechanical, electrical, etc.) to non-technical streams. We are relying heavily on the AutoCAD’s user friendly interface while writing the reference guide, as after entering the command alias in AutoCAD, it,  itself, tells ‘n asks for minimum ‘n necessary details through command line. So, practically, there is no need of written procedural details.

As this reference guide book is complimentary with the ‘AutoCAD-Advanced’ and ‘AutoCAD-Professional’ courses of ‘4Dimensions’, most commands given in this guide need at least one time lab training on real projects by an experienced tutor/professional. Each command, once mastered, doesn’t need the whole procedure to be remembered exactly (as different versions may have different procedures).


Content Development Team

4 Dimensions


This video book will quickly teach you what every photographer needs to know about Photoshop CC, including:

 * Removing blemishes and distractions

 * Creating amazing, natural-looking portraits

 * Changing the color of clothing and hair

 * Changing the shape of bodies and objects

 * Using layers, adjustment layers, and masks

 * Replacing skies and backgrounds

 * Straightening lines and buildings

 * Compositing multiple images together

 * Changing facial expressions and poses

 * Creating complex selections and masks

 * Creating panoramas

 * Creating actions to automate tasks

 * Choosing the best image formats

 * Customizing and configuring Photoshop CC

Tony & Chelsea go beyond teaching you how to use Photoshop; they teach you why and when to use each feature to create stunning, natural images. When Photoshop isn’t the best tool, they suggest other alternatives.

Combining the benefits of video training and book learning, this video book gives you over 10 hours of video and dozens of images to practice with. If you learn better with video, watch the video training and refer to the book for quick reference. For best results, walk through each procedure in the book using the provided sample images. Then, watch the videos to learn more advanced and artistic techniques. If you still have questions, or want peer review, join our Photoshop group on Facebook and get feedback from other Photoshop users.

Tony and Chelsea cover every aspect of Photoshop in-depth, but structure their teaching so that both beginner and advanced photographers can learn as efficiently as possible. If you just want a quick start, you can watch the first video or read the first chapter and you'll know the basics of photo editing in less than an hour. If you want to know more about a specific feature, switch to that video or jump to that chapter in the ebook. If you want to know everything about Photoshop, watch the videos and read the book from start to finish. 

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