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Non covalent Interactions in Quantum Chemistry and Physics

Non covalent Interactions in Quantum Chemistry and Physics
  • Author : Alberto Otero de la Roza
  • Publsiher : Elsevier
  • Release : 15 June 2017
  • ISBN : 0128098368
  • Pages : 476 pages
  • Rating : 4/5 from 21 ratings
GET THIS BOOKNon covalent Interactions in Quantum Chemistry and Physics

Summary:
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 in Quantum Chemistry and Physics

Non-covalent Interactions in Quantum Chemistry and Physics
  • Author : Alberto Otero de la Roza,Gino A. DiLabio
  • Publisher : Elsevier
  • Release : 15 June 2017
GET THIS BOOKNon-covalent Interactions in Quantum Chemistry and Physics

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


Noncovalent Forces

Noncovalent Forces
  • Author : Steve Scheiner
  • Publisher : Springer
  • Release : 16 April 2015
GET THIS BOOKNoncovalent Forces

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,


Non-covalent Interactions

Non-covalent Interactions
  • Author : Pavel Hobza,Klaus Müller-Dethlefs
  • Publisher : Royal Society of Chemistry
  • Release : 01 March 2021
GET THIS BOOKNon-covalent Interactions

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
  • Author : Karshikoff Andrey
  • Publisher : World Scientific
  • Release : 23 November 2006
GET THIS BOOKNon-covalent Interactions In Proteins

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


Physical Chemistry

Physical Chemistry
  • Author : Andrew Cooksy
  • Publisher : Prentice Hall
  • Release : 04 January 2013
GET THIS BOOKPhysical Chemistry

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
  • Author : Ewa Broclawik,Tomasz Borowski,Mariusz Radoń
  • Publisher : Springer
  • Release : 16 March 2019
GET THIS BOOKTransition Metals in Coordination Environments

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,


Discovering Chemistry With Natural Bond Orbitals

Discovering Chemistry With Natural Bond Orbitals
  • Author : Frank Weinhold
  • Publisher : John Wiley & Sons
  • Release : 15 June 2012
GET THIS BOOKDiscovering Chemistry With Natural Bond Orbitals

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
  • Author : Remi Chauvin,Christine Lepetit,Bernard Silvi,Esmail Alikhani
  • Publisher : Springer
  • Release : 19 April 2016
GET THIS BOOKApplications of Topological Methods in Molecular Chemistry

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.


Reviews of Modern Quantum Chemistry

Reviews of Modern Quantum Chemistry
  • Author : Kali Das Sen
  • Publisher : World Scientific
  • Release : 01 March 2021
GET THIS BOOKReviews of Modern Quantum Chemistry

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





An Introduction to High-Pressure Science and Technology

An Introduction to High-Pressure Science and Technology
  • Author : Jose Manuel Recio,Jose Manuel Menendez,Alberto Otero de la Roza
  • Publisher : CRC Press
  • Release : 05 January 2016
GET THIS BOOKAn Introduction to High-Pressure Science and Technology

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
  • Author : Alexander Heifetz
  • Publisher : Humana
  • Release : 18 February 2021
GET THIS BOOKQuantum Mechanics in Drug Discovery

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


Valency and Bonding

Valency and Bonding
  • Author : Frank Weinhold,Clark R. Landis
  • Publisher : Cambridge University Press
  • Release : 17 June 2005
GET THIS BOOKValency and Bonding

The first modernized overview of chemical valency and bonding theory, based on current computational technology.