Molecular Electromagnetism A Computational Chemistry Approach
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Molecular Electromagnetism A Computational Chemistry Approach
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Author : Stephan P. A. Sauer
language : en
Publisher: Oxford University Press
Release Date : 2011-08-25
Molecular Electromagnetism A Computational Chemistry Approach written by Stephan P. A. Sauer and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-25 with Science categories.
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.
Molecular Electromagnetism A Computational Chemistry Approach
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Author : Stephan P. A. Sauer
language : en
Publisher: OUP Oxford
Release Date : 2011-08-25
Molecular Electromagnetism A Computational Chemistry Approach written by Stephan P. A. Sauer and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-25 with Science categories.
This is a textbook on the theory and calculation of molecular electromagnetic and spectroscopic properties designed for a one-semester course with lectures and exercise classes. The idea of the book is to provide thorough background knowledge for the calculation of electromagnetic and spectroscopic properties of molecules with modern quantum chemical software packages. The book covers the derivation of the molecular Hamiltonian in the presence of electromagnetic fields, and of time-independent and time-dependent perturbation theory in the form of response theory. It defines many molecular properties and spectral parameters and gives an introduction to modern computational chemistry methods.
Applications Of Topological Methods In Molecular Chemistry
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Author : Remi Chauvin
language : en
Publisher: Springer
Release Date : 2016-04-19
Applications Of Topological Methods In Molecular Chemistry written by Remi Chauvin and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
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.
Polish Quantum Chemistry From Ko Os To Now
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Author : Monika Musial
language : en
Publisher: Elsevier
Release Date : 2023-06-05
Polish Quantum Chemistry From Ko Os To Now written by Monika Musial and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-06-05 with Science categories.
Polish Quantum Chemistry from Kołos 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
Advances In Quantum Chemistry Ratner Volume
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Author :
language : en
Publisher: Academic Press
Release Date : 2017-05-25
Advances In Quantum Chemistry Ratner Volume written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-05-25 with Science categories.
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
High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures
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Author :
language : en
Publisher: Newnes
Release Date : 2013-06-08
High Resolution Nmr Spectroscopy Understanding Molecules And Their Electronic Structures written by and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-08 with Science categories.
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
Concepts Of Mathematical Physics In Chemistry A Tribute To Frank E Harris Part B
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Author :
language : en
Publisher: Academic Press
Release Date : 2016-01-14
Concepts Of Mathematical Physics In Chemistry A Tribute To Frank E Harris Part B written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-01-14 with Science categories.
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
Concepts Of Mathematical Physics In Chemistry A Tribute To Frank E Harris Part A
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Author :
language : en
Publisher: Academic Press
Release Date : 2015-08-06
Concepts Of Mathematical Physics In Chemistry A Tribute To Frank E Harris Part A written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-06 with Science categories.
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
Molecular Properties Via Induced Current Densities
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Author : Francesco Ferdinando Summa
language : en
Publisher: Springer Nature
Release Date : 2024-06-15
Molecular Properties Via Induced Current Densities written by Francesco Ferdinando Summa and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-06-15 with Science categories.
This book outlines past and new developments in molecular response theory in terms of static and dynamic-induced current densities and showcases an important step forward in the field of molecular density functions and their topological analysis. The book begins with a general perspective on topics such as classical Hamiltonian, quantum mechanical Hamiltonian, and topological analysis of the electron charge density, followed by an in-depth overview of time-dependent and -independent perturbations, and applications. In this book, the author presents a completely new approach that allows the interpretation of electric and magnetic properties through origin-independent density functions. Readers will also find examples of how the new origin-independent density functions are useful for rationalizing the chemical behavior of molecules interacting with impinging radiation. The concepts contained within the book are the basis for a deeper understanding of Nuclear magnetic resonance (NMR) and Electron paramagnetic resonance (EPR) spectroscopies, as well as the mechanisms that give rise to electric polarization and optical activity in chiral systems. A basic knowledge of quantum mechanics and ab initio electronic structure calculation methods such as Hartree-Fock and Density Functional Theory is required. Given its breadth, the book provides an important contribution to the field of Quantum Chemical Topology and appeals to students and researchers interested in learning more about the relationship between electrical and magnetic properties, density functions derivable from them and experimental observables.
Theory Of Heavy Ion Collision Physics In Hadron Therapy
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Author :
language : en
Publisher: Academic Press
Release Date : 2012-12-31
Theory Of Heavy Ion Collision Physics In Hadron Therapy written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-31 with Science categories.
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