Molecular Electromagnetism: A Computational Chemistry Approach PDF Download
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Author: Stephan P. A. Sauer
Publisher: Oxford University Press
ISBN: 0199575398
Category : Science
Languages : en
Pages : 321
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Book Description
A textbook for a one-semester course for students in chemistry, physics and nanotechnology, on the interaction of molecules with electric and magnetic fields as, for example, in light. The book provides the necessary background knowledge for simulating these interactions on computers with modern quantum chemical software.
Author: Stephan P. A. Sauer
Publisher: Oxford University Press
ISBN: 0199575398
Category : Science
Languages : en
Pages : 321
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Book Description
A textbook for a one-semester course for students in chemistry, physics and nanotechnology, on the interaction of molecules with electric and magnetic fields as, for example, in light. The book provides the necessary background knowledge for simulating these interactions on computers with modern quantum chemical software.
Author: Remi Chauvin
Publisher: Springer
ISBN: 3319290223
Category : Science
Languages : en
Pages : 582
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Book Description
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
Author: Monika Musial
Publisher: Elsevier
ISBN: 0443185956
Category : Science
Languages : en
Pages : 438
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Book Description
Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. - Updates on the latest developments and performance of SAPT - Presents key theory and applications of high precision calculations for few electron systems - Includes discussions on the development and applications of the DFT approach
Author:
Publisher: Academic Press
ISBN: 012803985X
Category : Science
Languages : en
Pages : 249
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Book Description
Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B, presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers
Author: Francesco Ferdinando Summa
Publisher: Springer Nature
ISBN: 3031601599
Category :
Languages : en
Pages : 164
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Book Description
Author: Masoud Soroush
Publisher: Academic Press
ISBN: 0128145420
Category : Technology & Engineering
Languages : en
Pages : 472
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Book Description
Dye-Sensitized Solar Cells: Mathematical Modelling and Materials Design and Optimization presents the latest information as edited from leaders in the field. It covers advances in DSSC design, fabrication and mathematical modelling and optimization, providing a comprehensive coverage of various DSSC advances that includes different system scales, from electronic to macroscopic level, and a consolidation of the results with fundamentals. The book is extremely useful as a monograph for graduate students and researchers, but is also a comprehensive, general reference on state-of-the-art techniques in modelling, optimization and design of DSSCs. - Includes chapter contributions from worldwide leaders in the field - Offers first-principles of modelling solar cells with different system scales, from the electronic to macroscopic level - References, in a single resource, state-of-the-art techniques in modelling, optimization and design of DSSC
Author: Rubén H. Contreras
Publisher: Elsevier Inc. Chapters
ISBN: 0128082968
Category : Science
Languages : en
Pages : 41
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Book Description
This chapter describes briefly chemical shifts (or nuclear magnetic shielding constants) and indirect spin–spin coupling constants. They are well known as powerful tools for studying several molecular properties which are very important in different branches of the broad field of molecular sciences. The present description is oriented to an interdisciplinary audience and therefore it is expected that it can be followed for readers without strong backgrounds either in mathematics or physics. After a short revision of basic concepts, a qualitative method devised to extract information on electronic molecular structures is described. This aim is achieved employing this qualitative method for relating such parameters known in different series of compounds with several common chemical interactions. Since both types of NMR parameters present second-rank tensor properties, it is discussed how such property is affected in molecules measured in isotropic phase. Anybody with mathematical and physical background would answer immediately, “in isotropic phase is only observed one-third of the respective tensor trace.” However, in molecules that trace depends on the relative orientation of the Principal Axes System and bonds associated to the atom whose nuclear magnetic shielding is studied, or to the straight line connecting a pair of coupled nuclei. To describe these effects in this chapter is coined the expression “the geometric effect” to identify them. The same expression is also employed in . A list of exercises and appropriate references are included at the end of this chapter.
Author:
Publisher: Academic Press
ISBN: 0128028688
Category : Science
Languages : en
Pages : 399
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Book Description
This volume presents a series of articles concerning current important topics in quantum chemistry. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology - Features detailed reviews written by leading international researchers
Author:
Publisher: Newnes
ISBN: 0444594140
Category : Science
Languages : en
Pages : 448
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Book Description
The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the last several decades is observed in both experimental capabilities and theoretical approaches to study the spectral parameters. The scope of NMR spectroscopy for studying a large series of molecular problems has notably broadened. However, at the same time, it requires specialists to fully use its potentialities. This is a notorious problem and it is reflected in the current literature where this spectroscopy is typically only used in a routine way. Also, it is seldom used in several disciplines in which it could be a powerful tool to study many problems. The main aim of this book is to try to help reverse these trends.This book is divided in three parts dealing with 1) high-resolution NMR parameters; 2) methods for understanding high-resolution NMR parameters; and 3) some experimental aspects of high-resolution NMR parameters for studying molecular structures. Each part is divided into chapters written by different specialists who use different methodologies in their work. In turn, each chapter is divided into sections. Some features of the different sections are highlighted: it is expected that part of the readership will be interested only in the basic aspects of some chapters, while other readers will be interested in deepening their understanding of the subject dealt with in them. - Shows how NMR parameters are useful for structure assignment as well as to obtain insight on electronic structures - Emphasis on conceptual aspects - Contributions by specialists who use the discussed methodologies in their everyday work
Author:
Publisher: Academic Press
ISBN: 0123964792
Category : Science
Languages : en
Pages : 483
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Book Description
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. - Presents surveys of current topics in this rapidly developing field - Features detailed reviews written by leading international researchers - Focuses on the theory of heavy ion physics in medicine
