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The Chemical Bond: A Fundamental Quantum-Mechanical Picture

Posted By: AvaxGenius
The Chemical Bond: A Fundamental Quantum-Mechanical Picture

The Chemical Bond: A Fundamental Quantum-Mechanical Picture by Tadamasa Shida
English | PDF (True) | 2004 | 216 Pages | ISBN : 3540206388 | 22.4 MB

Providing the quantum-mechanical foundations of chemical bonding, this unique textbook emphasizes key concepts such as superposition, degeneracy of states and the role of the electron spin. These quantum mechanical notions are usually oversimplified or meticulously circumvented in other books, to the frustration of serious readers who want to understand, for example, why two protons can be stably bound with only one electron to make the simplest molecule H2+. An initial, concise and compact presentation of the rudiments of quantum mechanics enables readers to progress through the book with a firm grounding. Experimental examples are included to illustrate how the abstract concepts are manifest in real systems.

Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map

Posted By: AvaxGenius
Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map

Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map by Takuro Tsutsumi
English | PDF EPUB (True) | 2023 | 123 Pages | ISBN : 9819973201 | 24.1 MB

This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.

Synergetics of Molecular Systems (Repost)

Posted By: AvaxGenius
Synergetics of Molecular Systems (Repost)

Synergetics of Molecular Systems by Lev N. Lupichev , Alexander V. Savin , Vasiliy N. Kadantsev
English | PDF (True) | 2015 | 337 Pages | ISBN : 3319081942 | 10.6 MB

Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences.

Basic Concepts in Computational Physics, Second Edition

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Basic Concepts in Computational Physics, Second Edition

Basic Concepts in Computational Physics, Second Edition by Benjamin A. Stickler , Ewald Schachinger
English | PDF (True) | 2016 | 412 Pages | ISBN : 3319272632 | 9.1 MB

This new edition is a concise introduction to the basic methods of computational physics. Readers will discover the benefits of numerical methods for solving complex mathematical problems and for the direct simulation of physical processes.

Classical Tessellations and Three-Manifolds

Posted By: AvaxGenius
Classical Tessellations and Three-Manifolds

Classical Tessellations and Three-Manifolds by José María Montesinos-Amilibia
English | PDF | 1987 | 248 Pages | ISBN : 3540152911 | 13.7 MB

This unusual book, richly illustrated with 29 colour illustrations and about 200 line drawings, explores the relationship between classical tessellations and three-manifolds. In his original and entertaining style, the author provides graduate students with a source of geometrical insight into low-dimensional topology. Researchers in this field will find here an account of a theory that is on the one hand known to them but here is "clothed in a different garb" and can be used as a source for seminars on low-dimensional topology, or for preparing independent study projects for students, or again as the basis of a reading course.

An Epistemic Foundation for Scientific Realism: Defending Realism Without Inference to the Best Explanation

Posted By: AvaxGenius
An Epistemic Foundation for Scientific Realism: Defending Realism Without Inference to the Best Explanation

An Epistemic Foundation for Scientific Realism: Defending Realism Without Inference to the Best Explanation by John Wright
English | EPUB (True) | 2018 | 224 Pages | ISBN : 303002217X | 0.88 MB

This monograph develops a new way of justifying the claims made by science about phenomenon not directly observable by humans, such as atoms and black holes. It details a way of making inferences to the existence and properties of unobservable entities and states of affairs that can be given a probabilistic justification. The inferences used to establish realist claims are not a form of, and neither do they rely on, inference to the best explanation.

Many-Body Methods for Atoms, Molecules and Clusters

Posted By: AvaxGenius
Many-Body Methods for Atoms, Molecules and Clusters

Many-Body Methods for Atoms, Molecules and Clusters by Jochen Schirmer
English | EPUB (True) | 2018 | 330 Pages | ISBN : 3319936018 | 16.4 MB

This book provides an introduction to many-body methods for applications in quantum chemistry. These methods, originating in field-theory, offer an alternative to conventional quantum-chemical approaches to the treatment of the many-electron problem in molecules. Starting with a general introduction to the atomic and molecular many-electron problem, the book then develops a stringent formalism of field-theoretical many-body theory, culminating in the diagrammatic perturbation expansions of many-body Green's functions or propagators in terms of Feynman diagrams. It also introduces and analyzes practical computational methods, such as the field-tested algebraic-diagrammatic construction (ADC) schemes. The ADC concept can also be established via a wave-function based procedure, referred to as intermediate state representation (ISR), which bridges the gap between propagator and wave-function formulations. Based on the current rapid increase in computer power and the development of efficient computational methods, quantum chemistry has emerged as a potent theoretical tool for treating ever-larger molecules and problems of chemical and physical interest. Offering an introduction to many-body methods, this book appeals to advanced students interested in an alternative approach to the many-electron problem in molecules, and is suitable for any courses dealing with computational methods in quantum chemistry.

Structure and Electronic Properties of Ultrathin In Films on Si(111)

Posted By: AvaxGenius
Structure and Electronic Properties of Ultrathin In Films on Si(111)

Structure and Electronic Properties of Ultrathin In Films on Si(111) by Shigemi Terakawa
English | PDF (True) | 2022 | 83 Pages | ISBN : 9811968713 | 4.3 MB

This book reports the establishment of a single-atomic layer metal of In and a novel (In, Mg) ultrathin film on Si(111) surfaces. A double-layer phase of In called “rect” has been extensively investigated as a two-dimensional metal. Another crystalline phase called “hex” was also suggested, but it had not been established due to difficulty in preparing the sample. The author succeeded in growing the large and high-quality sample of the hex phase and revealed that it is a single-layer metal. The author also established a new triple-atomic layer (In, Mg) film with a nearly freestanding character by Mg deposition onto the In double layer. This work proposes a novel method to decouple ultrathin metal films from Si dangling bonds.

Biological Water: Physicochemical Aspects (Repost)

Posted By: AvaxGenius
Biological Water: Physicochemical Aspects (Repost)

Biological Water: Physicochemical Aspects by Gertz I. Likhtenshtein
English | PDF,EPUB | 2021 | 523 Pages | ISBN : 3030825027 | 254.8 MB

This book embraces all physiochemical aspects of the structure and molecular dynamics of water, focusing on its role in biological objects, e.g. living cells and tissue, and in the formation of functionally active structures of biological molecules and their ensembles. Water is the single most abundant chemical found in all living things.
It offers a detailed look into the latest modern physical methods for studying the molecular structure and dynamics of the water and provides a critical analysis of the existing literature data on the properties of water in biological objects. Water as a chemical reagent and as a medium for the formation of conditions for enzymatic catalysis is a core focus of this book. Although well suited for active researchers, the book as a whole, as well as each chapter on its own, can be used as fundamental reference material for graduate and undergraduate students throughout chemistry, physics, biophysics and biomedicine.

Advanced Quantum Mechanics, 4th Edition

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Advanced Quantum Mechanics, 4th Edition

Advanced Quantum Mechanics, 4th Edition by Franz Schwabl
English | PDF (True) | 2008 | 248 Pages | ISBN : 3540850619 | 6 MB

Advanced Quantum Mechanics, the second volume on quantum mechanics by Franz Schwabl, discusses nonrelativistic multi-particle systems, relativistic wave equations and relativistic quantum fields. Characteristic of the author´s work are the comprehensive mathematical discussions in which all intermediate steps are derived and where numerous examples of application and exercises help the reader gain a thorough working knowledge of the subject. The topics treated in the book lay the foundation for advanced studies in solid-state physics, nuclear and elementary particle physics. This text both extends and complements Schwabl´s introductory Quantum Mechanics, which covers nonrelativistic quantum mechanics and offers a short treatment of the quantization of the radiation field. The fourth edition has been thoroughly revised with new material having been added. Furthermore, the layout of the figures has been unified, which should facilitate comprehension.

Chemometrics with R: Multivariate Data Analysis in the Natural Sciences and Life Sciences

Posted By: AvaxGenius
Chemometrics with R: Multivariate Data Analysis in the Natural Sciences and Life Sciences

Chemometrics with R: Multivariate Data Analysis in the Natural Sciences and Life Sciences by Ron Wehrens
English | PDF | 2011 | 289 Pages | ISBN : 3642178405 | 5.8 MB

"Chemometrics with R" offers readers an accessible introduction to the world of multivariate statistics in the life sciences, providing a complete description of the general data analysis paradigm, from exploratory analysis to modeling to validation. Several more specific topics from the area of chemometrics are included in a special section. The corresponding R code is provided for all the examples in the book; scripts, functions and data are available in a separate, publicly available R package. For researchers working in the life sciences, the book can also serve as an easy-to-use primer on R.

Applications of Quantum Dynamics in Chemistry

Posted By: AvaxGenius
Applications of Quantum Dynamics in Chemistry

Applications of Quantum Dynamics in Chemistry by Fabien Gatti , Benjamin Lasorne , Hans-Dieter Meyer , André Nauts
English | PDF (True) | 2017 | 435 Pages | ISBN : 3319539213 | 10.98 MB

This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization.

Mathematical Modeling and Scale-up of Liquid Chromatography

Posted By: AvaxGenius
Mathematical Modeling and Scale-up of Liquid Chromatography

Mathematical Modeling and Scale-up of Liquid Chromatography by Tingyue Gu
English | PDF | 1995 | 139 Pages | ISBN : 3540588841 | 9.7 MB

Liquid chromatography has proved to be one of the most important tools for separations. Rapid development in biotechnology has increased the demand for chromatography in analytical, preparative and large scale applications. The understanding of the dynamics of chromatography is imperative for the scale-up. This book is a systematic treatment of the general rate models for various forms of liquid chromatography including adsorption, size exclusion, affinity, reversed phase, hydrophobic interaction, and radial flow chromatography. Thermodynamic and mass transfer effects in liquid chromatography are discussed. Applications of computer programs for the rate models are described and the procedures for the scale-up of preparative- and large-scale liquid chromatography using the general rate models are given.

The Evolution of Chemical Knowledge: A Formal Setting for its Analysis

Posted By: AvaxGenius
The Evolution of Chemical Knowledge: A Formal Setting for its Analysis

The Evolution of Chemical Knowledge: A Formal Setting for its Analysis by Jürgen Jost, Guillermo Restrepo
English | PDF,EPUB | 2022 | 130 Pages | ISBN : 303110093X | 7.8 MB

Chemistry shapes and creates the disposition of the world's resources and provides novel substances for the welfare and hazard of our civilisation at an exponential rate. Can we model the evolution of chemical knowledge? This book not only provides a positive answer to the question, it provides the formal models and available data to model chemical knowledge as a complex dynamical system based on the mutual interaction of the social, semiotic and material systems of chemistry. These systems, which have evolved over the history, include the scientists and institutions supporting chemical knowledge (social system); theories, concepts and forms of communication (semiotic system) and the substances, reactions and technologies (material system) central for the chemical practice.

Biological Water: Physicochemical Aspects (Repost)

Posted By: AvaxGenius
Biological Water: Physicochemical Aspects (Repost)

Biological Water: Physicochemical Aspects by Gertz I. Likhtenshtein
English | PDF,EPUB | 2021 | 523 Pages | ISBN : 3030825027 | 254.8 MB

This book embraces all physiochemical aspects of the structure and molecular dynamics of water, focusing on its role in biological objects, e.g. living cells and tissue, and in the formation of functionally active structures of biological molecules and their ensembles. Water is the single most abundant chemical found in all living things.
It offers a detailed look into the latest modern physical methods for studying the molecular structure and dynamics of the water and provides a critical analysis of the existing literature data on the properties of water in biological objects. Water as a chemical reagent and as a medium for the formation of conditions for enzymatic catalysis is a core focus of this book. Although well suited for active researchers, the book as a whole, as well as each chapter on its own, can be used as fundamental reference material for graduate and undergraduate students throughout chemistry, physics, biophysics and biomedicine.