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Molecular Electromagnetism A Computational Chemistry Approach
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Book Synopsis Molecular Electromagnetism: A Computational Chemistry Approach by : Stephan P. A. Sauer
Download or read book Molecular Electromagnetism: A Computational Chemistry Approach written by Stephan P. A. Sauer and published by Oxford University Press. This book was released on 2011-08-25 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Applications of Topological Methods in Molecular Chemistry by : Remi Chauvin
Download or read book Applications of Topological Methods in Molecular Chemistry written by Remi Chauvin and published by Springer. This book was released on 2016-04-19 with total page 582 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Polish Quantum Chemistry from Kołos to Now by : Monika Musial
Download or read book Polish Quantum Chemistry from Kołos to Now written by Monika Musial and published by Elsevier. This book was released on 2023-06-05 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis High Resolution NMR Spectroscopy: Understanding Molecules and their Electronic Structures by :
Download or read book High Resolution NMR Spectroscopy: Understanding Molecules and their Electronic Structures written by and published by Newnes. This book was released on 2013-06-08 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Advances in Quantum Chemistry: Ratner Volume by :
Download or read book Advances in Quantum Chemistry: Ratner Volume written by and published by Academic Press. This book was released on 2017-05-25 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry, Volume 75 presents work and reviews of current progress in computational quantum mechanics as presented by some of the world's leading experts. This latest release includes chapters on Mean-Field Methods for Time-Dependent Quantum Dynamics of Many-Atom Systems, Electron–Ion Impact Energy Transfer in Nanoplasmas of Coulomb Exploding Clusters, Molecular Properties of Sandwiched Molecules Between Electrodes and Nanoparticles, Criterion for the Validity of D'Alembert's Equations of Motion, and A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters. - Presents reports on current work in molecular and atomic quantum mechanics - Contains work reported by many of the best scientists in the field - Dedicated to one of the great practitioners in the field, Mark A. Ratner
Book Synopsis Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B by :
Download or read book Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B written by and published by Academic Press. This book was released on 2016-01-14 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A by :
Download or read book Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part A written by and published by Academic Press. This book was released on 2015-08-06 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Theory of Heavy Ion Collision Physics in Hadron Therapy by :
Download or read book Theory of Heavy Ion Collision Physics in Hadron Therapy written by and published by Academic Press. This book was released on 2012-12-31 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Molecular Properties via Induced Current Densities by : Francesco Ferdinando Summa
Download or read book Molecular Properties via Induced Current Densities written by Francesco Ferdinando Summa and published by Springer Nature. This book was released on with total page 164 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 2011-08 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 series provides a one-stop resource for following progress in this interdisciplinary area. Publishes articles, invited reviews and proceedings of major international conferences and workshops Written by leading international researchers in quantum and theoretical chemistry Highlights important interdisciplinary developments
Book Synopsis High Resolution NMR Spectroscopy by : Rubén H. Contreras
Download or read book High Resolution NMR Spectroscopy written by Rubén H. Contreras and published by Elsevier Inc. Chapters. This book was released on 2013-06-08 with total page 41 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Dye-Sensitized Solar Cells by : Masoud Soroush
Download or read book Dye-Sensitized Solar Cells written by Masoud Soroush and published by Academic Press. This book was released on 2019-02-23 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Gas Phase NMR written by Karol Jackowski and published by Royal Society of Chemistry. This book was released on 2016-02-09 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the recent NMR studies with the application of gaseous molecules. Among the comprehensively discussed aspects of the area it includes in particular: new multinuclear experiments that deliver spectral parameters of isolated molecules and provide the most accurate values of nuclear magnetic shielding, isotropic spin–spin coupling and relaxation times; advanced, precise and correct theoretical descriptions of spectral parameters of molecules as well as the application of gas-phase NMR measurements to chemical analysis and medicine. The progress of research in these fields is enormous and has rapidly changed our knowledge and understanding of molecular parameters in NMR spectroscopy. For example, accurate studies of the shielding for isolated molecules allow the exact determination of nuclear magnetic dipole moments, the calculated values of spectral parameters can be verified by precise gas-phase NMR measurements, and the application of hyperpolarized noble gases provides excellent MRI pictures of lungs. Aimed at graduates and researchers in spectroscopy, analytical chemistry and those researching the applications of NMR in medicine, this book presents the connections between sophisticated experiments, the theory of magnetic parameters and the exploration of new methods in practice.
Book Synopsis Time-Resolved Photoionisation Studies of Polyatomic Molecules by : Martin Alex Bjørnholst
Download or read book Time-Resolved Photoionisation Studies of Polyatomic Molecules written by Martin Alex Bjørnholst and published by Springer Nature. This book was released on 2020-08-03 with total page 155 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores how structure impacts the dynamics of organic molecules in an extensive and impressive range of femtosecond time-resolved experiments that are combined with state-of-the-art theoretical approaches. It explores an area of molecular dynamics that remains largely uncharted and provides an extraordinary overview, along with novel insights into the concept of the dynamophore – the functional group of ultrafast science. Divided into four parts, this book outlines both experimental and computational studies on the VUV photoinduced dynamics of four cyclic ketones and one linear ketone, the ring-opening and dissociative dynamics of cyclopropane, and the potential ultrafast intersystem crossing in three methylated benzene derivatives. Model systems for the disulfide bond and the peptide bond, both of which are related to the structure of proteins, are also investigated. This highly informative and carefully presented book offers a wealth of scientific insights for all scholars with an interest in molecular dynamics.
Book Synopsis Marco Antonio Chaer Nascimento by : Fernando R. Ornellas
Download or read book Marco Antonio Chaer Nascimento written by Fernando R. Ornellas and published by Springer Science & Business Media. This book was released on 2013-10-16 with total page 132 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.
Author :Gustavo García Gómez-Tejedor Publisher :Springer Science & Business Media ISBN 13 :9400725639 Total Pages :508 pages Book Rating :4.4/5 (7 download)
Book Synopsis Radiation Damage in Biomolecular Systems by : Gustavo García Gómez-Tejedor
Download or read book Radiation Damage in Biomolecular Systems written by Gustavo García Gómez-Tejedor and published by Springer Science & Business Media. This book was released on 2012-01-05 with total page 508 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the discovery of X-rays and radioactivity, ionizing radiations have been widely applied in medicine both for diagnostic and therapeutic purposes. The risks associated with radiation exposure and handling led to the parallel development of the field of radiation protection. Pioneering experiments done by Sanche and co-workers in 2000 showed that low-energy secondary electrons, which are abundantly generated along radiation tracks, are primarily responsible for radiation damage through successive interactions with the molecular constituents of the medium. Apart from ionizing processes, which are usually related to radiation damage, below the ionization level low-energy electrons can induce molecular fragmentation via dissociative processes such as internal excitation and electron attachment. This prompted collaborative projects between different research groups from European countries together with other specialists from Canada, the USA and Australia. This book summarizes the advances achieved by these research groups after more than ten years of studies on radiation damage in biomolecular systems. An extensive Part I deals with recent experimental and theoretical findings on radiation induced damage at the molecular level. It includes many contributions on electron and positron collisions with biologically relevant molecules. X-ray and ion interactions are also covered. Part II addresses different approaches to radiation damage modelling. In Part III biomedical aspects of radiation effects are treated on different scales. After the physics-oriented focus of the previous parts, there is a gradual transition to biology and medicine with the increasing size of the object studied. Finally, Part IV is dedicated to current trends and novel techniques in radiation reserach and the applications hence arising. It includes new developments in radiotherapy and related cancer therapies, as well as technical optimizations of accelerators and totally new equipment designs, giving a glimpse of the near future of radiation-based medical treatments.
Book Synopsis Structural Dynamics with X-ray and Electron Scattering by : Kasra Amini
Download or read book Structural Dynamics with X-ray and Electron Scattering written by Kasra Amini and published by Royal Society of Chemistry. This book was released on 2023-12-20 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phase molecules and condensed matter with sub-atomic spatial resolution. Scattering techniques can also provide valuable observables of the fundamental properties of electrons in matter such as an electron’s spin and its energy. In recent years, significant technological developments in both X-ray and electron scattering have paved the way to time-resolved analogues capable of capturing real-time snapshots of transient structures undergoing a photochemical reaction. Structural Dynamics with X-ray and Electron Scattering is a two-part book that firstly introduces the fundamental background to scattering theory and photochemical phenomena of interest. The second part discusses the latest advances and research results from the application of ultrafast scattering techniques to imaging the structure and dynamics of gas-phase molecules and condensed matter. This book aims to provide a unifying platform for X-ray and electron scattering.
