Accurate And Efficient Quantum Chemistry Calculations For Noncovalent Interactions In Many Body Systems

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Annual Reports in Computational Chemistry

Author :
Publisher : Elsevier
ISBN 13 : 0444639446
Total Pages : 294 pages
Book Rating : 4.4/5 (446 download)

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Book Synopsis Annual Reports in Computational Chemistry by :

Download or read book Annual Reports in Computational Chemistry written by and published by Elsevier. This book was released on 2017-08-24 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry, Volume 13 provides timely and critical reviews of important topics in computational chemistry. Topics in this new release include chapters on the Quantum Chemical Model for Molecular Properties and Processes at the Extreme High Pressure, a section on Interpreting Bonding and Spectra with Correlated, One-Electron Concepts from Electron Propagator Theory, Benchmark databases of intermolecular interaction energies: design, construction, and significance, Gaussian Accelerated Molecular Dynamics: Theory, Implementation and Applications, and Dissociation in Binary Acid/Base Clusters: An Examination of Inconsistencies Introduced into the Many-Body Expansion by Naive Fragmentation Schemes. Topics covered in this series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. - Includes timely discussions on quantum chemistry and molecular mechanics - Covers force fields, chemical education and more - Presents the latest in chemical education and applications in both academic and industrial settings

Protein Simulations

Author : Valerie Daggett
Publisher : Elsevier
ISBN 13 : 0080493785
Total Pages : 477 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Protein Simulations by : Valerie Daggett

Download or read book Protein Simulations written by Valerie Daggett and published by Elsevier. This book was released on 2003-11-26 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations

Intermolecular Forces and Clusters II

Author : R.A. Christie
Publisher : Springer Science & Business Media
ISBN 13 : 9783540281917
Total Pages : 184 pages
Book Rating : 4.2/5 (819 download)

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Book Synopsis Intermolecular Forces and Clusters II by : R.A. Christie

Download or read book Intermolecular Forces and Clusters II written by R.A. Christie and published by Springer Science & Business Media. This book was released on 2005-12-20 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Reviews in Computational Chemistry, Volume 29

Author : Abby L. Parrill
Publisher : John Wiley & Sons
ISBN 13 : 1119103932
Total Pages : 486 pages
Book Rating : 4.1/5 (191 download)

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Book Synopsis Reviews in Computational Chemistry, Volume 29 by : Abby L. Parrill

Download or read book Reviews in Computational Chemistry, Volume 29 written by Abby L. Parrill and published by John Wiley & Sons. This book was released on 2016-04-11 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Author : Mark S. Gordon
Publisher : John Wiley & Sons
ISBN 13 : 1119129257
Total Pages : 378 pages
Book Rating : 4.1/5 (191 download)

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Book Synopsis Fragmentation: Toward Accurate Calculations on Complex Molecular Systems by : Mark S. Gordon

Download or read book Fragmentation: Toward Accurate Calculations on Complex Molecular Systems written by Mark S. Gordon and published by John Wiley & Sons. This book was released on 2017-08-02 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

Quantum Chemistry and Dynamics of Excited States

Author : Leticia González
Publisher : John Wiley & Sons
ISBN 13 : 1119417759
Total Pages : 52 pages
Book Rating : 4.1/5 (194 download)

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Book Synopsis Quantum Chemistry and Dynamics of Excited States by : Leticia González

Download or read book Quantum Chemistry and Dynamics of Excited States written by Leticia González and published by John Wiley & Sons. This book was released on 2021-02-01 with total page 52 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An excellent reference for both researchers and students, Excited States provides essential knowledge on quantum chemistry, an in-depth overview of the latest developments, and theoretical techniques around the properties and nonadiabatic dynamics of chemical systems. Readers will learn: ● Essential theoretical techniques to describe the properties and dynamics of chemical systems ● Electronic Structure methods for stationary calculations ● Methods for electronic excited states from both a quantum chemical and time-dependent point of view ● A breakdown of the most recent developments in the past 30 years For those searching for a better understanding of excited states as they relate to chemistry, biochemistry, industrial chemistry, and beyond, Quantum Chemistry and Dynamics of Excited States provides a solid education in the necessary foundations and important theories of excited states in photochemistry and ultrafast phenomena.

Quantum Chemistry in the Age of Machine Learning

Author : Pavlo O. Dral
Publisher : Elsevier
ISBN 13 : 0323886043
Total Pages : 702 pages
Book Rating : 4.3/5 (238 download)

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Book Synopsis Quantum Chemistry in the Age of Machine Learning by : Pavlo O. Dral

Download or read book Quantum Chemistry in the Age of Machine Learning written by Pavlo O. Dral and published by Elsevier. This book was released on 2022-09-16 with total page 702 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Thermodynamics of Biochemical Reactions

Author : Robert A. Alberty
Publisher : John Wiley & Sons
ISBN 13 : 0471623555
Total Pages : 409 pages
Book Rating : 4.4/5 (716 download)

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Book Synopsis Thermodynamics of Biochemical Reactions by : Robert A. Alberty

Download or read book Thermodynamics of Biochemical Reactions written by Robert A. Alberty and published by John Wiley & Sons. This book was released on 2005-01-28 with total page 409 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ein Lehr- und Handbuch der Thermodynamik biochemischer Reaktionen mit modernen Beispielen und umfangreichen Hinweisen auf die Originalliteratur. - Schwerpunkt liegt auf Stoffwechsel und enzymkatalysierten Reaktionen - Grundlagen der Thermodynamik (z. B. chemisches Gleichgewicht) werden anschaulich abgehandelt - zu den speziellen Themen gehören Reaktionen in Matrices, Komplexbildungsgleichgewichte und Ligandenbindung, Phasengleichgewichte, Redoxreaktionen, Kalorimetrie

Non-covalent Interactions in Quantum Chemistry and Physics

Author : Alberto Otero de la Roza
Publisher : Elsevier
ISBN 13 : 0128098368
Total Pages : 478 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Non-covalent Interactions in Quantum Chemistry and Physics by : Alberto Otero de la Roza

Download or read book Non-covalent Interactions in Quantum Chemistry and Physics written by Alberto Otero de la Roza and published by Elsevier. This book was released on 2017-06-15 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Chemical and Biochemical Applications

Author : Pierre Laszlo
Publisher : Elsevier
ISBN 13 : 0323156347
Total Pages : 317 pages
Book Rating : 4.3/5 (231 download)

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Book Synopsis Chemical and Biochemical Applications by : Pierre Laszlo

Download or read book Chemical and Biochemical Applications written by Pierre Laszlo and published by Elsevier. This book was released on 2012-12-02 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: NMR of Newly Accessible Nuclei, Volume 1: Chemical and Biochemical Applications is a 10-chapter text that explores the properties, advantages, developments, and chemical and biochemical applications of NMR technique. This book describes first the operation of an NMR spectrometer under its two aspects, namely, the instrumental and the computational aspects. The next chapters are devoted to some of the most important pulse sequences. The discussion then shifts to the various factors determining the position of the observed absorption and those responsible for the various relaxation processes. The last chapters deal with the specific applications of NMR, including in cation salvation, calcium-binding proteins, polyelectrolyte systems, halogens, and antibiotic ionophores. This book is of value to inorganic and analytical chemists, and biophysicists.

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems

Author : Mark S. Gordon
Publisher : John Wiley & Sons
ISBN 13 : 1119129249
Total Pages : 376 pages
Book Rating : 4.1/5 (191 download)

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Book Synopsis Fragmentation: Toward Accurate Calculations on Complex Molecular Systems by : Mark S. Gordon

Download or read book Fragmentation: Toward Accurate Calculations on Complex Molecular Systems written by Mark S. Gordon and published by John Wiley & Sons. This book was released on 2017-10-23 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.

Reviews in Computational Chemistry, Volume 26

Author : Kenny B. Lipkowitz
Publisher : John Wiley & Sons
ISBN 13 : 0470399538
Total Pages : 570 pages
Book Rating : 4.4/5 (73 download)

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Book Synopsis Reviews in Computational Chemistry, Volume 26 by : Kenny B. Lipkowitz

Download or read book Reviews in Computational Chemistry, Volume 26 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2008-11-19 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

Organocatalysis

Author : Manfred Reetz
Publisher : Springer Science & Business Media
ISBN 13 : 3540734953
Total Pages : 348 pages
Book Rating : 4.5/5 (47 download)

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Book Synopsis Organocatalysis by : Manfred Reetz

Download or read book Organocatalysis written by Manfred Reetz and published by Springer Science & Business Media. This book was released on 2008-05-27 with total page 348 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an excellent overview on state-of-the-art of modern organocatalysis. It presents the contributions from leading experts, with backgrounds in academia and industry, to an Ernst Schering Research Foundation Symposium held in April 2007. It will be of interest to those who want a general overview of the topic, but also to those who want to learn more about the state-of-the-art, current trends and perspectives in this highly dynamic field of research.

Non-covalent Interactions

Author : Pavel Hobza
Publisher : Royal Society of Chemistry
ISBN 13 : 1847558534
Total Pages : 239 pages
Book Rating : 4.8/5 (475 download)

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Book Synopsis Non-covalent Interactions by : Pavel Hobza

Download or read book Non-covalent Interactions written by Pavel Hobza and published by Royal Society of Chemistry. This book was released on 2010 with total page 239 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Density Functional Theory

Author : David S. Sholl
Publisher : John Wiley & Sons
ISBN 13 : 1118211049
Total Pages : 252 pages
Book Rating : 4.1/5 (182 download)

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Book Synopsis Density Functional Theory by : David S. Sholl

Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Computational Chemistry

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Computational Chemistry by : Errol G. Lewars

Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.