Computational Chemistry Reviews Of Current Trends Vol 9

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Computational Chemistry

Jerzy Leszczynski
Computational Chemistry Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 345 pages
File Size : 54,5 Mb
Release : 2006
Category : Science
ISBN : 9789812773876

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Computational Chemistry by Jerzy Leszczynski Pdf

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."

Computational Chemistry: Reviews Of Current Trends, Vol. 9

Jerzy Leszczynski
Computational Chemistry Reviews Of Current Trends Vol 9 Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 258 pages
File Size : 50,8 Mb
Release : 2005-05-30
Category : Science
ISBN : 9789814481397

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Computational Chemistry: Reviews Of Current Trends, Vol. 9 by Jerzy Leszczynski Pdf

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.

Computational Chemistry: Reviews Of Current Trends, Vol. 10

Jerzy Leszczynski
Computational Chemistry Reviews Of Current Trends Vol 10 Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 345 pages
File Size : 45,7 Mb
Release : 2006-06-01
Category : Science
ISBN : 9789814478243

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Computational Chemistry: Reviews Of Current Trends, Vol. 10 by Jerzy Leszczynski Pdf

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.

Computational Chemistry: Reviews Of Current Trends, Vol. 6

Marcel Allavena,Isaac B Bersuker,Carlos R Handy,Jerzy Leszczynski,Szczepan Roszak,Ursula Rothlisberger,Yasuyuki Ishikawa
Computational Chemistry Reviews Of Current Trends Vol 6 Book PDF

Author : Marcel Allavena,Isaac B Bersuker,Carlos R Handy,Jerzy Leszczynski,Szczepan Roszak,Ursula Rothlisberger,Yasuyuki Ishikawa
Publisher : World Scientific
Page : 277 pages
File Size : 51,7 Mb
Release : 2001-08-22
Category : Science
ISBN : 9789814490788

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Computational Chemistry: Reviews Of Current Trends, Vol. 6 by Marcel Allavena,Isaac B Bersuker,Carlos R Handy,Jerzy Leszczynski,Szczepan Roszak,Ursula Rothlisberger,Yasuyuki Ishikawa Pdf

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.

Computational Chemistry: Reviews Of Current Trends, Vol. 8

David M Close,Jerzy Leszczynski,Michael Meyer
Computational Chemistry Reviews Of Current Trends Vol 8 Book PDF

Author : David M Close,Jerzy Leszczynski,Michael Meyer
Publisher : World Scientific
Page : 361 pages
File Size : 49,8 Mb
Release : 2003-12-15
Category : Science
ISBN : 9789814483568

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Computational Chemistry: Reviews Of Current Trends, Vol. 8 by David M Close,Jerzy Leszczynski,Michael Meyer Pdf

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.

Computational Chemistry

Jerzy Leszczynski
Computational Chemistry Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 345 pages
File Size : 43,6 Mb
Release : 2006
Category : Computers
ISBN : 9789812567420

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Computational Chemistry by Jerzy Leszczynski Pdf

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.

Computational Chemistry: Reviews Of Current Trends, Vol. 3

Kenneth Flurchick,Leonid Gorb,Sujata Guha,Ivan Hubac,Mariusz Klobukowski,Jerzy Leszczynski,David C Young
Computational Chemistry Reviews Of Current Trends Vol 3 Book PDF

Author : Kenneth Flurchick,Leonid Gorb,Sujata Guha,Ivan Hubac,Mariusz Klobukowski,Jerzy Leszczynski,David C Young
Publisher : World Scientific
Page : 320 pages
File Size : 47,5 Mb
Release : 1999-03-26
Category : Science
ISBN : 9789814495301

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Computational Chemistry: Reviews Of Current Trends, Vol. 3 by Kenneth Flurchick,Leonid Gorb,Sujata Guha,Ivan Hubac,Mariusz Klobukowski,Jerzy Leszczynski,David C Young Pdf

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.

Computational Chemistry: Reviews of Current Trends

Jerzy Leszczynski
Computational Chemistry Reviews of Current Trends Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 304 pages
File Size : 43,7 Mb
Release : 1999-11-05
Category : Science
ISBN : 9789814494540

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Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski Pdf

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

Computational Chemistry: Reviews of Current Trends

Jerzy Leszczynski
Computational Chemistry Reviews of Current Trends Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 260 pages
File Size : 49,6 Mb
Release : 2002-07-30
Category : Science
ISBN : 9789814487788

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Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski Pdf

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:

Computational Chemistry

Jerzy Leszczynski
Computational Chemistry Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific Publishing Company Incorporated
Page : 350 pages
File Size : 51,8 Mb
Release : 2002-01-01
Category : Science
ISBN : 9812381163

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Computational Chemistry by Jerzy Leszczynski Pdf

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 methodbased on the so-called R 12 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.

Computational Chemistry: Reviews of Current Trends

Jerzy Leszczynski
Computational Chemistry Reviews of Current Trends Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 336 pages
File Size : 43,9 Mb
Release : 2000-10-09
Category : Science
ISBN : 9789814492690

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Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski Pdf

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

Computational Chemistry: Reviews of Current Trends

Jerzy Leszczynski
Computational Chemistry Reviews of Current Trends Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 304 pages
File Size : 40,9 Mb
Release : 1997-05-01
Category : Science
ISBN : 9789814498296

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Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski Pdf

The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations. Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own ab initio studies. Contents:The Electron Propagator Picture of Molecular Electronic Structure (J V Ortiz)SAC-CI Method: Theoretical Aspects and Some Recent Topics (H Nakatsuji)Quantum Monte Carlo and Electronic Structure (R N Barnett & W A Lester, Jr.)Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment (M J Nowak et al.)Derivation and Assessment of a New Set of Ab Initio Potentials and Its Application to Molecular Dynamics Simulations of Biological Molecules in Vacuo, in Crystal and in Aqueous Solution (M Aida)Practical Exercises in Ab Initio Quantum Chemistry — the World Wide Web as a Teaching Environment (H P Lüthi et al.) Readership: Computational and other chemists, and physicists. keywords:

Quantum-Mechanical Prediction of Thermochemical Data

Jerzy Cioslowski
Quantum Mechanical Prediction of Thermochemical Data Book PDF

Author : Jerzy Cioslowski
Publisher : Springer Science & Business Media
Page : 256 pages
File Size : 43,5 Mb
Release : 2006-04-11
Category : Science
ISBN : 9780306476327

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Quantum-Mechanical Prediction of Thermochemical Data by Jerzy Cioslowski Pdf

For the first time in the history of chemical sciences, theoretical predictions have achieved the level of reliability that allows them to - val experimental measurements in accuracy on a routine basis. Only a decade ago, such a statement would be valid only with severe qualifi- tions as high-level quantum-chemical calculations were feasible only for molecules composed of a few atoms. Improvements in both hardware performance and the level of sophistication of electronic structure me- ods have contributed equally to this impressive progress that has taken place only recently. The contemporary chemist interested in predicting thermochemical properties such as the standard enthalpy of formation has at his disposal a wide selection of theoretical approaches, differing in the range of app- cability, computational cost, and the expected accuracy. Ranging from high-level treatments of electron correlation used in conjunction with extrapolative schemes to semiempirical methods, these approaches have well-known advantages and shortcomings that determine their usefulness in studies of particular types of chemical species. The growing number of published computational schemes and their variants, testing sets, and performance statistics often makes it difficult for a scientist not well versed in the language of quantum theory to identify the method most adequate for his research needs.

Understanding Hydrogen Bonds

Sławomir J Grabowski
Understanding Hydrogen Bonds Book PDF

Author : Sławomir J Grabowski
Publisher : Royal Society of Chemistry
Page : 483 pages
File Size : 40,7 Mb
Release : 2020-11-13
Category : Science
ISBN : 9781839160424

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Understanding Hydrogen Bonds by Sławomir J Grabowski Pdf

Hydrogen bonded systems play an important role in all aspects of science but particularly chemistry and biology. Notably, the helical structure of DNA is heavily reliant on the hydrogens bonds between the DNA base pairs. Although the area of hydrogen bonding is one that is well established, our understanding has continued to develop as the power of both computational and experimental techniques has improved. Understanding Hydrogen Bonds presents an up-to-date overview of our theoretical and experimental understanding of the hydrogen bond. Well-established and novel approaches are discussed, including quantum theory of ‘atoms in molecules’ (QTAIM); the electron localization function (ELF) method and Car–Parinnello molecular dynamics; the natural bond orbital (NBO) approach; and X-ray and neutron diffraction and spectroscopy. The mechanism of hydrogen bond formation is described and comparisons are made between hydrogen bonds and other types of interaction. The author also takes a look at new types of interaction that may be classified as hydrogen bonds with a focus on those with multicentre proton acceptors or with multicentre proton donors. Understanding Hydrogen Bonds is a valuable reference for experimentalists and theoreticians interested in updating their understanding of the types of hydrogen bonds, their role in chemistry and biology, and how they can be studied.

Noncovalent Forces

Steve Scheiner
Noncovalent Forces Book PDF

Author : Steve Scheiner
Publisher : Springer
Page : 532 pages
File Size : 50,8 Mb
Release : 2015-04-16
Category : Science
ISBN : 9783319141633

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Noncovalent Forces by Steve Scheiner Pdf

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.