Non Covalent Interactions In Quantum Chemistry And Physics
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Non Covalent Interactions In Quantum Chemistry And Physics
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Author : Alberto Otero de la Roza
language : en
Publisher: Elsevier
Release Date : 2017-06-15
Non Covalent Interactions In Quantum Chemistry And Physics written by Alberto Otero de la Roza and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-06-15 with Science categories.
Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques. - Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work - Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information - Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems
Non Covalent Interactions
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Author : Pavel Hobza
language : en
Publisher: Royal Society of Chemistry
Release Date : 2010
Non Covalent Interactions written by Pavel Hobza and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with Science categories.
Co-authored by an experimentalist (Klaus M3ller-Dethlefs ) and theoretician (Pavel Hobza), the aim of this book is to provide a general introduction into the science behind non-covalent interactions and molecular complexes using some important experimental and theoretical methods and approaches.
Non Covalent Interactions In Proteins
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Author : Andrey Karshikoff
language : en
Publisher: World Scientific
Release Date : 2006-11-23
Non Covalent Interactions In Proteins written by Andrey Karshikoff and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-11-23 with Science categories.
Although textbooks on the physics of condensed matter consider non-covalent interactions in detail, their application for analysis of protein properties is often poorly presented or omitted. On the other hand, books on biochemistry, molecular modeling or molecular simulation introduce these interactions in the context of the corresponding topic, which sometimes results in superficial explanations of their nature. This book succeeds in uniting comprehensive considerations of non-covalent interactions with the specificity of their application in protein sciences.The ideal aid for students of physics or chemistry, with interests in biology and biophysics, the book can also be useful for students of biology, biochemistry, or biomedicine who want to extend their knowledge of how protein properties are described at the molecular level.
Quantum Chemistry
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Author : Ajit Thakkar
language : en
Publisher: Morgan & Claypool Publishers
Release Date : 2017-10-03
Quantum Chemistry written by Ajit Thakkar and has been published by Morgan & Claypool Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-03 with Science categories.
This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.
Reviews Of Modern Quantum Chemistry A Celebration Of The Contributions Of Robert G Parr In 2 Vols
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Author : Sen Kali Das
language : en
Publisher: World Scientific
Release Date : 2002-12-09
Reviews Of Modern Quantum Chemistry A Celebration Of The Contributions Of Robert G Parr In 2 Vols written by Sen Kali Das and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2002-12-09 with Science categories.
This important book collects together state-of-the-art reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry — synthesis, structure, reactivity and dynamics — is mainly on control. A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentialities for further research.Reviews of Modern Quantum Chemistry is a joint endeavor, in which renowned scientists from leading universities and research laboratories spanning 22 countries present 59 in-depth reviews. Along with a personal introduction written by Professor Walter Kohn, Nobel laureate (Chemistry, 1998), the articles celebrate the scientific contributions of Professor Robert G Parr on the occasion of his 80th birthday.List of Contributors: W Kohn, M Levy, R Pariser, B R Judd, E Lo, B N Plakhutin, A Savin, P Politzer, P Lane, J S Murray, A J Thakkar, S R Gadre, R F Nalewajski, K Jug, M Randic, G Del Re, U Kaldor, E Eliav, A Landau, M Ehara, M Ishida, K Toyota, H Nakatsuji, G Maroulis, A M Mebel, S Mahapatra, R Carbó-Dorca, Á Nagy, I A Howard, N H March, S-B Liu, R G Pearson, N Watanabe, S Ten-no, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Ludeña, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grüning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galván, R Vargas, E Engel, A Höck, R N Schmid, R M Dreizler, J Poater, M Solà, M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Gutiérrez-Oliva, P Jaque, A Toro-Labbé, H Chermette, P Boulet, S Portmann, P Fuentealba, R Contreras, P Geerlings, F De Proft, R Balawender, D P Chong, A Vela, G Merino, F Kootstra, P L de Boeij, R van Leeuwen, J G Snijders, N T Maitra, K Burke, H Appel, E K U Gross, M K Harbola, H F Hameka, C A Daul, I Ciofini, A Bencini, S K Ghosh, A Tachibana, J M Cabrera-Trujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M Köster, P Calaminici, Z Gómez, U Reveles, J A Alonso, L M Molina, M J López, F Dugue, A Mañanes, C A Fahlstrom, J A Nichols, D A Dixon, P A Derosa, A G Zacarias, J M Seminario, D G Kanhere, A Vichare, S A Blundell, Z-Y Lu, H-Y Liu, M Elstner, W-T Yang, J Muñoz, X Fradera, M Orozco, F J Luque, P Tarakeshwar, H M Lee, K S Kim, M Valiev, E J Bylaska, A Gramada, J H Weare, J Brickmann, M Keil, T E Exner, M Hoffmann & J Rychlewski.
Transition Metals In Coordination Environments
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Author : Ewa Broclawik
language : en
Publisher: Springer
Release Date : 2019-03-16
Transition Metals In Coordination Environments written by Ewa Broclawik and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-16 with Science categories.
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.
Intra And Intermolecular Interactions Between Non Covalently Bonded Species
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Author : Elliot R. Bernstein
language : en
Publisher: Elsevier
Release Date : 2020-09-10
Intra And Intermolecular Interactions Between Non Covalently Bonded Species written by Elliot R. Bernstein and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-10 with Science categories.
The study of gases, clusters, liquids, and solids as units or systems, eventually focuses on the properties of these systems as governed by interactions between atoms, molecules, and radicals that are not covalently bonded to one another. The stereo/spatial properties of molecular species themselves are similarly controlled, with such interactions found throughout biological, polymeric, and cluster systems and are a central feature of chemical reactions. Nevertheless, these interactions are poorly described and characterized, with efforts to do so, usually based on a particular quantum or even classical mechanical procedure, obscuring the fundamental nature of the interactions in the process. Intra- and Intermolecular Interactions Between Noncovalently Bonded Species addresses this issue directly, defining the nature of the interactions and discussing how they should and should not be described. It reviews both theoretical developments and experimental procedures in order to explore interactions between nonbonded entities in such a fundamental manner as to elucidate their nature and origins. Drawing attention to the extensive experience of its editor and team of expert authors, Intra- and Intermolecular Interactions Between Noncovalently Bonded Species is an indispensable guide to the foundational knowledge, latest advances, most pressing challenges, and future directions for all those whose work is influenced by these interactions. - Comprehensively describes the nature of interactions between nonbonded species in biological systems, liquids, crystals, clusters, and in particular, water. - Combines fundamental, theoretical, background information based on various approximations with the knowledge of experimental techniques. - Outlines interactions clearly and consistently with a particular focus on frequency and time-resolved spectroscopies as applied to these interactions.
Noncovalent Interactions In Catalysis
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Author : Kamran T Mahmudov
language : en
Publisher: Royal Society of Chemistry
Release Date : 2019-03-04
Noncovalent Interactions In Catalysis written by Kamran T Mahmudov and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-04 with Science categories.
This book provides an overview of the role of different types of noncovalent interactions in both homogeneous and heterogeneous catalysis.
Conjugated Polymers
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Author : John R. Reynolds
language : en
Publisher: CRC Press
Release Date : 2019-03-27
Conjugated Polymers written by John R. Reynolds and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-03-27 with Technology & Engineering categories.
The Fourth Edition of the Handbook of Conducting Polymers, Two-Volume Set continues to be the definitive resource on the topic of conducting polymers. Completely updated with an extensive list of authors that draws on past and new contributors, the book takes into account the significant developments both in fundamental understanding and applications since publication of the previous edition. One of two volumes comprising the comprehensive Handbook, Conjugated Polymers: Perspective, Theory, and New Materials features new chapters on the fundamental theory and new materials involved in conducting polymers. It discusses the history of physics and chemistry of these materials and the theory behind them. Finally, it details polymer and materials chemistry including such topics as conjugated block copolymers, metal-containing conjugated polymers, and continuous flow processing. Aimed at researchers, advanced students, and industry professionals working in materials science and engineering, this book covers fundamentals, recent progress, and new materials involved in conducting polymers and includes a wide-ranging listing of comprehensive chapters authored by an international team of experts.
Quantum Chemistry In The Age Of Machine Learning
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Author : Pavlo O. Dral
language : en
Publisher: Elsevier
Release Date : 2022-09-16
Quantum Chemistry In The Age Of Machine Learning written by Pavlo O. Dral and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-16 with Science categories.
Quantum chemistry is simulating atomistic systems according to the laws of quantum mechanics, and such simulations are essential for our understanding of the world and for technological progress. Machine learning revolutionizes quantum chemistry by increasing simulation speed and accuracy and obtaining new insights. However, for nonspecialists, learning about this vast field is a formidable challenge. Quantum Chemistry in the Age of Machine Learning covers this exciting field in detail, ranging from basic concepts to comprehensive methodological details to providing detailed codes and hands-on tutorials. Such an approach helps readers get a quick overview of existing techniques and provides an opportunity to learn the intricacies and inner workings of state-of-the-art methods. The book describes the underlying concepts of machine learning and quantum chemistry, machine learning potentials and learning of other quantum chemical properties, machine learning-improved quantum chemical methods, analysis of Big Data from simulations, and materials design with machine learning. Drawing on the expertise of a team of specialist contributors, this book serves as a valuable guide for both aspiring beginners and specialists in this exciting field. - Compiles advances of machine learning in quantum chemistry across different areas into a single resource - Provides insights into the underlying concepts of machine learning techniques that are relevant to quantum chemistry - Describes, in detail, the current state-of-the-art machine learning-based methods in quantum chemistry