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Computational Chemistry Reviews Of Current Trends Vol 8
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Book Synopsis Computational Chemistry: Reviews Of Current Trends, Vol. 8 by : David M Close
Download or read book Computational Chemistry: Reviews Of Current Trends, Vol. 8 written by David M Close and published by World Scientific. This book was released on 2003-12-15 with total page 361 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between experimental objects and models for calculations in chemistry is being bridged. The size of experimental nano-objects is decreasing, while reliable calculations are feasible for larger and larger molecular systems. The results of these calculations for isolated molecules are becoming more relevant for experiments. However, there are still significant challenges for computational methods. This series of books presents reviews of current advances in computational methodologies and applications.Chapter 1 of this volume provides an overview of the theoretical and numerical aspects in the development of the polarizable continuum model (PCM). Chapter 2 demonstrates a multiplicative scheme used to estimate the properties of two- and three-dimensional clusters from the properties of their one-dimensional components. Chapter 3 discusses the application of ab initio methods for a reliable evaluation of the characteristics of hydrogen-bonded and van der Waals complexes.Ab initio quantum-chemical methods are popular among researchers investigating various aspects of DNA. The properties of DNA base polyads linked by base-base hydrogen bonds are reviewed in Chapter 4, while Chapter 5 reviews the primary radiation-induced defects in nucleic acid building blocks, and how DNA can be influenced by chemical and environmental effects. Finally, Chapter 6 discusses available experimental data of DNA bases, base pairs, and their complexes with water.
Book Synopsis Computational Chemistry: Reviews Of Current Trends, Vol. 3 by : Kenneth Flurchick
Download or read book Computational Chemistry: Reviews Of Current Trends, Vol. 3 written by Kenneth Flurchick and published by World Scientific. This book was released on 1999-03-26 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 3 of Computational Chemistry: Reviews of Current Trends adds well to the first two volumes of the series, presenting results of current developments in the methodologies and the applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, as well as recent developments in quantum-chemical modeling of the interaction of solute and solvent.The book also features a review of recent developments and applications of the model-core-potential method. The application of computational methods to gas-phase chemical reactions is discussed. In particular, stratospheric bromine chemistry and its relationship to depletion of stratospheric ozone is examined by theoretical methods. Also, fundamental phenomena of bonding in gas-phase radical-sulfur compounds are presented.Finally, the book gives a review of a hot area — chemistry on the Internet. In addition to a survey of relevant chemistry Internet resources, an overview of the current state of Internet application is provided.
Book Synopsis Computational Chemistry: Reviews of Current Trends by : Jerzy Leszczynski
Download or read book Computational Chemistry: Reviews of Current Trends written by Jerzy Leszczynski and published by World Scientific. This book was released on 1999-11-05 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry. The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy — the ab initio model potential method — which could be used to minimize such a task are revealed in the subsequent contribution. Such an approach is applied to atoms, molecules and solids. Two chapters are devoted to the prediction of solvent effects in biological systems. These effects are significant for interactions of nucleic acid bases and crucial for an evaluation of the free energies that govern the associations of macromolecules in aqueous solutions. A chapter on the developments and applications of the multireference Moller–Plesset method could be used as a reference in theoretical studies of systems where both the dynamical and nondynamical correlation effects should be accounted for. This technique is an efficient tool in such investigations. An explosive application of computational techniques — studies of detonation initiation and sensitivity in energetic compounds — is discussed in detail in the last chapter. The computational treatment of such unstable compounds allows the prediction of their crucial properties without being subject to their destructive forces. Contents:Topography of Atomic and Molecular Scalar Fields (S R Gadre)The Ab Initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations (L Seijo & Z Barandiaran)Continuum Models of Macromolecular Association in Aqueous Solution (M A Olson)Interactions of Nucleic Acid Bases: The Role of Solvent (M Orozco et al.)Recent Advances in Multireference Møller–Plesset Method (K Hirao et al.)Detonation Initiation and Sensitivity in Energetic Compounds: Some Computational Treatments (P Politzer & H E Alper) Readership: Graduate students and researchers in computational chemistry. Keywords:Continuum Model;Protein-Protein Association;Protein-Nucleic Acid Binding;Free Energy of Complex Formation;Molecular Recognition;Poisson-Boltzmann Equation;Dielectric Models;Solvation;Hydrophobic Effect;Protein Reorganization;ECP;AIMP;Core Potential;Embedding Potential;Model Potential;Ab Initio;Embedded Cluster;Relativistic;Impurity;Doped Crystal
Book Synopsis Computational Chemistry: Reviews Of Current Trends, Vol. 10 by : Jerzy Leszczynski
Download or read book Computational Chemistry: Reviews Of Current Trends, Vol. 10 written by Jerzy Leszczynski and published by World Scientific. This book was released on 2006-06-01 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt: There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied — not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.
Book Synopsis Computational Chemistry: Reviews Of Current Trends, Vol. 9 by : Jerzy Leszczynski
Download or read book Computational Chemistry: Reviews Of Current Trends, Vol. 9 written by Jerzy Leszczynski and published by World Scientific. This book was released on 2005-05-30 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods applied in the rapidly changing field of computational chemistry.
Book Synopsis Computational Chemistry: Reviews of Current Trends by : Jerzy Leszczynski
Download or read book Computational Chemistry: Reviews of Current Trends written by Jerzy Leszczynski and published by World Scientific. This book was released on 2000-10-09 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrödinger equation for two electrons and focuses on the development of propagators to the solution. The next chapter features a discussion on a new self-consistent field for molecular interactions (SCF-MI) scheme for modifying Roothaan equations in order to avoid basis set superposition errors (BSSE). This method is especially suitable for computations of intermolecular interactions. Details of the theory, along with examples of applications to nucleic acid base pair complexes, are given. This chapter is well complemented by the following chapter, which reports the current status of computational studies of aromatic stacking and hydrogen bonding interactions among nucleic acid bases. The next chapter reveals the possibility of calculating the kinetics of chemical reactions in biological systems from the first principles. The last chapter reviews the results of rigorous ab initio studies of the series of derivatives of methane, silane, and germane. The presented molecular and vibrational parameters complement experimental data for these systems. In addition, the theoretical approach allows the prediction of the effects of halogeno-substitutions on their structures and properties. Contents:In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories (P Piecuch & K Kowalski)Computational Time-Dependent Two-Electron Theory and Long-Time Propagators (C A Weatherford)Self-Consistent Field Theory of Weakly Bonded Systems (E Gianinetti et al.)Aromatic DNA Base Stacking and H-Bonding (J Sponer et al.)Direct Ab Initio Dynamics Methodology for Modeling Kinetics of Biological Systems (T N Truong & D K Maity)Molecular Structure and Vibrational IR Spectra of Fluoro, Chloro and Bromosubstituted Methanes, Silanes and Germanes: An Ab Anitio Approach (J S Kwiatkowski & J Leszczynski) Readership: Graduate students and researchers in computational chemistry. Keywords:DNA;RNA;Base Stacking;Base Pairing;Ab Initio;Molecular Interactions;DFT;AMBER;Biomolecular Force Fields;Coupled ClustersReviews:“The breadth of subjects in this volume is such that almost everyone in the field of computational chemistry will find something of interest here … the reviews and articles that are included are all well-written and cover their subjects expertly and in great depth.”Journal of the American Chemical Society
Book Synopsis Computational Chemistry by : Jerzy Leszczynski
Download or read book Computational Chemistry written by Jerzy Leszczynski and published by World Scientific. This book was released on 2006 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt: There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied OCo not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species. Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies. Sample Chapter(s). Chapter 1: One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems (30 KB). Contents: One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of Complex Polyatomic Systems (T A Wesolowski); Density-Functional Based Investigation of Molecular Magnets (M R Pederson et al.); Vibrational Spectra by Electron Impact: Theoretical Models for Intensities (P Cirsky & R Cur k); Theoretical Description of the Kinetics of Gas-Phase Reactions Important in Atmospheric Chemistry (J T Jodkowski); Predicting and Understanding the Signs of One- and Two-Bond Spin-Spin Coupling Constants across X-H-Y Hydrogen Bonds (J E Del Bene & J Elguero); Towards the Elucidation of the Activation of Cisplatin in Anticancer Treatment (J V Burda et al.). Readership: Upper-level undergraduates, graduate students, academics, researchers and professionals in computational chemistry, physics and biology."
Book Synopsis Computational Chemistry: Reviews Of Current Trends, Vol. 6 by : Marcel Allavena
Download or read book Computational Chemistry: Reviews Of Current Trends, Vol. 6 written by Marcel Allavena and published by World Scientific. This book was released on 2001-08-22 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences. Recent developments in nanotechnology allow us to detect a layer of single atoms. Researchers are able not only to image but also to manipulate molecules and atoms. It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers. That is the aim of this volume — it provides up-to-date reviews which cover representative areas of computational chemistry.In Chapter 1, Y Ishikawa and M J Vilkas provide a review of multireference Moller-Plesset (MR-MP) perturbation theory. Fifteen years ago Roberto Car of Princeton University and Michele Parrinello of Max Planck Institute introduced a method that revolutionized electronic structure calculations for molecules, liquids and solids. Ursula Rothlisberger, a former member of Parrinello's group, reviews the formation of the method in its most common implementations in Chapter 2. In the third chapter, Isaac B Bersuker describes the general theory of the combined quantum mechanics-molecular mechanics (QM/MM) approach. In Chapter 4, Marcel Allavena and David White present a review of applications of computational chemistry to proton transfer, the primary process for acid-base chemistry on zeolites. Chapter 5 is a review by S Roszak and J Leszczynski of recent data on the clusters formed from the charged ion and weakly interacting ligands. The last chapter, contributed by Carlos R Handy, is devoted to recent developments in the incorporation of continuous wavelet transform analysis into quantum operator theory.
Book Synopsis Computational Chemistry: Reviews of Current Trends by : Jerzy Leszczynski
Download or read book Computational Chemistry: Reviews of Current Trends written by Jerzy Leszczynski and published by World Scientific. This book was released on 2002-07-30 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vast progress in the area of computational chemistry has been achieved in the last decade of the 20th century. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. With this in mind, the contributions to this volume were collected. The contributions include predictions of the transport properties of molecular structures at the atomic level, which is of importance in solving crucial technological problems such as electromigration or temperature and statistical effects. Although currently restricted to calculation of systems containing no more than a few thousand atoms, nonempirical (ab initio) quantum chemical methods are quickly gaining popularity among researchers investigating various aspects of biological systems. The development of efficient methods for application to large molecular systems is the focus of two chapters. They include an overview of development and applications of parallel and order-N Density Functional Theory (DFT) methods and the development of new methods for calculation of electron dynamical correlation for large molecular systems. For small and medium-sized molecules, chemical accuracy of quantum chemical predictions has already been achieved in many fields of application. Among the most accurate methods are Coupled Cluster (CC) approaches, but their accuracy comes at a price — such methodologies are among the most computationally demanding. Two chapters review approximate strategies developed to include triple excitations within the coupled cluster and the performance of the explicitly correlated CC method based on the so-called R12 ansatz. The Quantum Molecular Dynamics (QMD) approach has revolutionized electronic structure calculations for molecular reactions. The last chapter of the volume provides details of QMD studies on interconversion of nitronium ions and nitric acid in small water clusters. Contents:Molecules as Components in Electronic Devices: A First-Principles Study (M Di Ventra)Tackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods (C F Guerra et al.)Low-Scaling Methods for Electron Correlation (S Saebø)Iterative and Non-Iterative Inclusion of Connected Triple Excitations in Coupled-Cluster Methods: Theory and Numerical Comparisons for Some Difficult Examples (J D Watts)Explicitly Correlated Coupled Cluster R12 Calculations (J Noga & P Valiron)Ab Initio Direct Molecular Dynamics Studies of Atmospheric Reactions: Interconversion of Nitronium Ions and Nitric Acid in Small Clusters (Y Ishikawa & R C Binning, Jr.) Readership: Graduate students and researchers in computational, theoretical and quantum chemistry. Keywords:
Download or read book Computational Chemistry written by and published by . This book was released on 1996 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Reviews in Computational Chemistry by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 346 pages. Available in PDF, EPUB and Kindle. Book excerpt: Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplines As each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volume The series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful Detailed author and subject indices on each volume help the reader to quickly discover particular topics Uniting the most respected authors in their fields, the series is designed to help the reader stay abreast of the many new developments in computational techniques The chapters are approached in a tutorial manner and wirtten in a non-mathematical style allowing students and researches to access computational methods outside their immediate area of expertise
Book Synopsis Computational Chemistry by : Jerzy Leszczynski
Download or read book Computational Chemistry written by Jerzy Leszczynski and published by World Scientific. This book was released on 2006 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt: There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied ? not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.
Book Synopsis Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals by : Aldo Domenicano
Download or read book Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals written by Aldo Domenicano and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: The accurate determination of the structure of molecular systems provides information about the consequences of weak interactions both within and between molecules. These consequences impact the properties of the materials and the behaviour in interactions with other substances. The book presents modern experimental and computational techniques for the determination of molecular structure. It also highlights applications ranging from the simplest molecules to DNA and industrially significant materials. Readership: Graduate students and researchers in structural chemistry, computational chemistry, molecular spectroscopy, crystallography, supramolecular chemistry, solid state chemistry and physics, and materials science.
Book Synopsis Continuum Solvation Models in Chemical Physics by : Benedetta Mennucci
Download or read book Continuum Solvation Models in Chemical Physics written by Benedetta Mennucci and published by John Wiley & Sons. This book was released on 2008-02-28 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.
Book Synopsis Comprehensive Chiroptical Spectroscopy, Volume 1 by : Nina Berova
Download or read book Comprehensive Chiroptical Spectroscopy, Volume 1 written by Nina Berova and published by John Wiley & Sons. This book was released on 2011-12-14 with total page 797 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the important methods of chiroptical spectroscopy in general, and circular dichroism (CD) in particular, which are increasingly important in all areas of chemistry, biochemistry, and structural biology. The book can be used as a text for undergraduate and graduate students and as a reference for researchers in academia and industry, with or without the companion volume in this set. Experimental methods and instrumentation are described with topics ranging from the most widely used methods (electronic and vibrational CD) to frontier areas such as nonlinear spectroscopy and photoelectron CD, as well as the theory of chiroptical methods and techniques for simulating chiroptical properties. Each chapter is written by one or more leading authorities with extensive experience in the field.
Book Synopsis Practical Aspects of Computational Chemistry I by : Jerzy Leszczynski
Download or read book Practical Aspects of Computational Chemistry I written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-02 with total page 687 pages. Available in PDF, EPUB and Kindle. Book excerpt: Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
Book Synopsis Molecular Spectroscopy, 2 Volume Set by : Yukihiro Ozaki
Download or read book Molecular Spectroscopy, 2 Volume Set written by Yukihiro Ozaki and published by John Wiley & Sons. This book was released on 2019-09-03 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Uniquely creates a strong bridge between molecular spectroscopy and quantum chemistry This two-volume book consists of many reviews reporting new applications of quantum chemistry to molecular spectroscopy (Raman, infrared, near-infrared, terahertz, far-ultraviolet, etc.). It contains brief introductions to quantum chemistry for spectroscopists, and to the recent progress on molecular spectroscopy for quantum chemists. Molecular Spectroscopy: A Quantum Chemistry Approach examines the recent progress made in the field of molecular spectroscopy; the state of the art of quantum chemistry for molecular spectroscopy; and more. It offers multiple chapters covering the application of quantum chemistry to: visible absorption and fluorescence, Raman spectroscopy, infrared spectroscopy, near-infrared spectroscopy, terahertz spectroscopy, and far-ultraviolet spectroscopy. It presents readers with hydrogen bonding studies by vibrational spectroscopy and quantum chemistry, as well as vibrational spectroscopy and quantum chemistry studies on both biological systems and nano science. The book also looks at vibrational anharmonicity and overtones, and nonlinear and time-resolved spectroscopy. -Comprehensively covers existing and recent applications of quantum chemistry to molecular spectroscopy -Introduces the quantum chemistry for the field of spectroscopy and the advancements being made on molecular spectroscopy for quantum chemistry -Edited by world leading experts who have long standing, extensive experience and international standing in the field Molecular Spectroscopy: A Quantum Chemistry Approach is an ideal book for analytical chemists, theoretical chemists, chemists, biochemists, materials scientists, biologists, and physicists interested in the subject.
