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Non-covalent Interactions in Quantum Chemistry and Physics

Non-covalent Interactions in Quantum Chemistry and Physics
Theory and Applications

by Alberto Otero de la Roza,Gino A. DiLabio

  • Publisher : Elsevier
  • Release : 2017-06-15
  • Pages : 476
  • ISBN : 0128098368
  • Language : En, Es, Fr & De
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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

Noncovalent Forces

Noncovalent Forces
A Book

by Steve Scheiner

  • Publisher : Springer
  • Release : 2015-04-16
  • Pages : 532
  • ISBN : 3319141635
  • Language : En, Es, Fr & De
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Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization. This volume describes the current state of the art in terms of what we now know, and the current questions requiring answers in the future. Topics range from very strong (ionic) to very weak (CH--π) interactions. In the intermediate regime, forces to be considered are H-bonds, particularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure.

Non-covalent Interactions

Non-covalent Interactions
Theory and Experiment

by Pavel Hobza,Klaus Müller-Dethlefs

  • Publisher : Royal Society of Chemistry
  • Release : 2010
  • Pages : 225
  • ISBN : 1847558534
  • Language : En, Es, Fr & De
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Co-authored by an experimentalist (Klaus M ller-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

Non-covalent Interactions In Proteins
A Book

by Karshikoff Andrey

  • Publisher : World Scientific
  • Release : 2006-11-23
  • Pages : 348
  • ISBN : 191129928X
  • Language : En, Es, Fr & De
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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./a

Physical Chemistry

Physical Chemistry
Quantum Chemistry and Molecular Interactions

by Andrew Cooksy

  • Publisher : Prentice Hall
  • Release : 2013-01-04
  • Pages : 575
  • ISBN : 9780321814166
  • Language : En, Es, Fr & De
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Fostering an intuitive understanding of chemistry, Physical Chemistry: Quantum Chemistry and Molecular Interactions presents the structure and unity of the theoretical framework of modern chemistry in a progression from the single atom to the bulk limit. Employing an engaging and somewhat informal tone, this new text delivers a superior presentation of rigorous mathematical derivations, thermodynamics, and quantum theory and mechanics in a manner that is accessible and applicable to diverse readers.

Transition Metals in Coordination Environments

Transition Metals in Coordination Environments
Computational Chemistry and Catalysis Viewpoints

by Ewa Broclawik,Tomasz Borowski,Mariusz Radoń

  • Publisher : Springer
  • Release : 2019-03-16
  • Pages : 532
  • ISBN : 3030117146
  • Language : En, Es, Fr & De
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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.

Discovering Chemistry With Natural Bond Orbitals

Discovering Chemistry With Natural Bond Orbitals
A Book

by Frank Weinhold

  • Publisher : John Wiley & Sons
  • Release : 2012-06-15
  • Pages : 336
  • ISBN : 1118229193
  • Language : En, Es, Fr & De
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This book explores chemical bonds, their intrinsic energies, andthe corresponding dissociation energies which are relevant inreactivity problems. It offers the first book on conceptual quantumchemistry, a key area for understanding chemical principles andpredicting chemical properties. It presents NBO mathematicalalgorithms embedded in a well-tested and widely used computerprogram (currently, NBO 5.9). While encouraging a "look under thehood" (Appendix A), this book mainly enables students to gainproficiency in using the NBO program to re-express complexwavefunctions in terms of intuitive chemical concepts and orbitalimagery.

Applications of Topological Methods in Molecular Chemistry

Applications of Topological Methods in Molecular Chemistry
A Book

by Remi Chauvin,Christine Lepetit,Bernard Silvi,Esmail Alikhani

  • Publisher : Springer
  • Release : 2016-04-19
  • Pages : 586
  • ISBN : 3319290223
  • Language : En, Es, Fr & De
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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.

Energy and Water Development Appropriations For 2006, Part 4B, 109-1 Hearings, *.

Energy and Water Development Appropriations For 2006, Part 4B, 109-1 Hearings, *.
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 2005
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Reviews of Modern Quantum Chemistry

Reviews of Modern Quantum Chemistry
A Celebration of the Contributions of Robert G. Parr

by Kali Das Sen

  • Publisher : World Scientific
  • Release : 2002
  • Pages : 1880
  • ISBN : 9812775706
  • Language : En, Es, Fr & De
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This important book collects together stateOCoofOCotheOCoart reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry OCo synthesis, structure, reactivity and dynamics OCo 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 inOCodepth 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 CarbOCoDorca, u Nagy, I A Howard, N H March, SOCoB Liu, R G Pearson, N Watanabe, S TenOCono, S Iwata, Y Udagawa, E Valderrama, X Fradera, I Silanes, J M Ugalde, R J Boyd, E V Ludea, V V Karasiev, L Massa, T Tsuneda, K Hirao, J-M Tao, J P Perdew, O V Gritsenko, M Grning, E J Baerends, F Aparicio, J Garza, A Cedillo, M Galvin, R Vargas, E Engel, A HAck, R N Schmid, R M Dreizler, J Poater, M Sola, M Duran, J Robles, X Fradera, P K Chattaraj, A Poddar, B Maiti, A Cedillo, S Guti(r)rrezOCoOliva, P Jaque, A ToroOCoLabb(r), 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 CabreraOCoTrujillo, F Tenorio, O Mayorga, M Cases, V Kumar, Y Kawazoe, A M KAster, P Calaminici, Z Gmez, U Reveles, J A Alonso, L M Molina, M J Lpez, F Dugue, A Maanes, 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, ZOCoY Lu, HOCoY Liu, M Elstner, WOCoT Yang, J Muoz, 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. Contents: Volume I: Applications of the Automorphisms of SO(8) to the Atomic f Shell (B R Judd & E Lo); Probability Distributions and Valence Shells in Atoms (A Savin); Information Theoretical Approaches to Quantum Chemistry (S R Gadre); Quantum Chemical Justification for Clar''s Valence Structures (M Randic); Functional Expansion Approach in Density Functional Theory (S-B Liu); Normconserving Pseudopotentials for the Exact Exchange Functional (E Engel et al.); Volume II: Chemical Reactivity and Dynamics within a Density-based Quantum Mechanical Framework (P K Chattaraj et al.); Fukui Functions and Local Softness (H Chermette et al.); The Nuclear Fukui Function (P Geerlings et al.); Causality in Time-Dependent Density-Functional Theory (M K Harbola); Theoretical Studies of Molecular Magnetism (H F Hameka); Melting in Finite-Sized Systems (D G Kanhere et al.); Density Functional Theory (DFT) and Drug Design (M Hoffmann & J Rychlewski); and other papers. Readership: Researchers and academics in computational, physical, fullerene, industrial, polymer, solid state and theoretical/quantum chemistry; nanoscience, superconductivity & magnetic materials, surface science; atomic, computational and condensed matter physics; and thermodynamics."

Energy and Water Development Appropriations for 2005

Energy and Water Development Appropriations for 2005
Hearings Before a Subcommittee of the Committee on Appropriations, House of Representatives, One Hundred Eighth Congress, Second Session

by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development

  • Publisher : Unknown Publisher
  • Release : 2004
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Intermolecular Forces and Clusters II

Intermolecular Forces and Clusters II
A Book

by R.A. Christie

  • Publisher : Springer Science & Business Media
  • Release : 2005-12-20
  • Pages : 158
  • ISBN : 9783540281917
  • Language : En, Es, Fr & De
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An Introduction to High-Pressure Science and Technology

An Introduction to High-Pressure Science and Technology
A Book

by Jose Manuel Recio,Jose Manuel Menendez,Alberto Otero de la Roza

  • Publisher : CRC Press
  • Release : 2016-01-05
  • Pages : 519
  • ISBN : 1498736238
  • Language : En, Es, Fr & De
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An Introduction to High-Pressure Science and Technology provides you with an understanding of the connections between the different areas involved in the multidisciplinary science of high pressure. The book reflects the deep interdisciplinary nature of the field and its close relationship with industrial applications.Thirty-nine specialists in high

Quantum Mechanics in Drug Discovery

Quantum Mechanics in Drug Discovery
A Book

by Alexander Heifetz

  • Publisher : Humana
  • Release : 2021-02-18
  • Pages : 360
  • ISBN : 9781071602843
  • Language : En, Es, Fr & De
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This volume looks at applications of quantum mechanical (QM) methods in drug discovery. The chapters in this book describe how QM approaches can be applied to address key drug discovery issues, such as characterizing protein-water-ligand and protein-protein interactions, providing estimates of binding affinities, determining ligand energies and bioactive conformations, refinement of molecular geometries, scoring docked protein–ligand poses, describing molecular similarity, structure–activity-relationship (SAR) analysis, and ADMET prediction. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and unique, Quantum Mechanics in Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.

University Physics

University Physics
A Book

by Samuel J. Ling,Jeff Sanny,William Moebs

  • Publisher : Unknown Publisher
  • Release : 2017-12-19
  • Pages : 614
  • ISBN : 9789888407354
  • Language : En, Es, Fr & De
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University Physics is designed for the two- or three-semester calculus-based physics course. The text has been developed to meet the scope and sequence of most university physics courses and provides a foundation for a career in mathematics, science, or engineering. The book provides an important opportunity for students to learn the core concepts of physics and understand how those concepts apply to their lives and to the world around them. Due to the comprehensive nature of the material, we are offering the book in three volumes for flexibility and efficiency. Coverage and Scope Our University Physics textbook adheres to the scope and sequence of most two- and three-semester physics courses nationwide. We have worked to make physics interesting and accessible to students while maintaining the mathematical rigor inherent in the subject. With this objective in mind, the content of this textbook has been developed and arranged to provide a logical progression from fundamental to more advanced concepts, building upon what students have already learned and emphasizing connections between topics and between theory and applications. The goal of each section is to enable students not just to recognize concepts, but to work with them in ways that will be useful in later courses and future careers. The organization and pedagogical features were developed and vetted with feedback from science educators dedicated to the project. VOLUME III Unit 1: Optics Chapter 1: The Nature of Light Chapter 2: Geometric Optics and Image Formation Chapter 3: Interference Chapter 4: Diffraction Unit 2: Modern Physics Chapter 5: Relativity Chapter 6: Photons and Matter Waves Chapter 7: Quantum Mechanics Chapter 8: Atomic Structure Chapter 9: Condensed Matter Physics Chapter 10: Nuclear Physics Chapter 11: Particle Physics and Cosmology

Chemical Reactivity Theory

Chemical Reactivity Theory
A Density Functional View

by Pratim Kumar Chattaraj

  • Publisher : CRC Press
  • Release : 2009-02-23
  • Pages : 610
  • ISBN : 9781420065442
  • Language : En, Es, Fr & De
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In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 different countries, Chemical Reactivity Theory: A Density Functional View represents the true collaborative spirit and excitement of purpose engendered by the study and use of DFT. This work instructs readers on how concepts from DFT can be used to describe, understand, and predict chemical reactivity. Prior knowledge is not required as early chapters, written by the field’s original pioneers, cover basic ground-state DFT and its extensions to time-dependent systems, excited states, and spin-polarized molecules. While the text is accessible to senior undergraduate or beginning graduate students, experienced researchers are certain to find interesting new insights in the perspectives presented by these seasoned experts. This remarkable one-of-a-kind resource— Provides authoritative accounts on aspects of the theory of chemical reactivity Describes various global reactivity descriptors, such as electronegativity, hardness, and electrophilicity Introduces and analyzes the usefulness of local reactivity descriptors such as Fukui, shape, and electron localization functions Offers an in-depth analysis of how chemical reactivity changes during different physicochemical processes or in the presence of external perturbations The book covers a gamut of related topics such as methods for determining atoms-in-molecules, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity.

Valency and Bonding

Valency and Bonding
A Natural Bond Orbital Donor-Acceptor Perspective

by Frank Weinhold,Clark R. Landis

  • Publisher : Cambridge University Press
  • Release : 2005-06-17
  • Pages : 749
  • ISBN : 9780521831284
  • Language : En, Es, Fr & De
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The first modernized overview of chemical valency and bonding theory, based on current computational technology.

The Chemical Bond

The Chemical Bond
Chemical Bonding Across the Periodic Table

by Gernot Frenking,Sason Shaik

  • Publisher : John Wiley & Sons
  • Release : 2014-07-08
  • Pages : 566
  • ISBN : 3527333150
  • Language : En, Es, Fr & De
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A unique overview of the different kinds of chemical bonds that can be found in the periodic table, from the main-group elements to transition elements, lanthanides and actinides. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers. This is the perfect complement to "Chemical Bonding - Fundamentals and Models" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community.

Energy and Water, and Related Agencies Appropriations for Fiscal Year ...

Energy and Water, and Related Agencies Appropriations for Fiscal Year ...
A Book

by United States. Congress. Senate. Committee on Appropriations

  • Publisher : Unknown Publisher
  • Release : 2007
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Energy and Water Development Appropriations for 2007

Energy and Water Development Appropriations for 2007
Hearings Before a Subcommittee of the Committee on Appropriations, House of Representatives, One Hundred Ninth Congress, Second Session

by United States. Congress. House. Committee on Appropriations. Subcommittee on Energy and Water Development

  • Publisher : Unknown Publisher
  • Release : 2006
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
GET BOOK