Atoms Molecules And Clusters In Electric Fields Theoretical Approaches To The Calculation Of Electric Polarizability

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Atoms, Molecules and Clusters in Electric Fields

George Maroulis
Atoms Molecules and Clusters in Electric Fields Book PDF

Author : George Maroulis
Publisher : Imperial College Press
Page : 694 pages
File Size : 46,5 Mb
Release : 2006
Category : Technology & Engineering
ISBN : 9781860948862

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Atoms, Molecules and Clusters in Electric Fields by George Maroulis Pdf

With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties.

Computational Aspects of Electric Polarizability Calculations

George Maroulis
Computational Aspects of Electric Polarizability Calculations Book PDF

Author : George Maroulis
Publisher : IOS Press
Page : 542 pages
File Size : 54,8 Mb
Release : 2006
Category : Science
ISBN : 1586036432

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Computational Aspects of Electric Polarizability Calculations by George Maroulis Pdf

Covers such subjects as: Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, electric properties of solvated molecules, NLO materials, Raman intensities, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.

Electric-dipole Polarizabilities of Atoms, Molecules, and Clusters

Keith D. Bonin,Vitaly V. Kresin
Electric dipole Polarizabilities of Atoms Molecules and Clusters Book PDF

Author : Keith D. Bonin,Vitaly V. Kresin
Publisher : World Scientific
Page : 274 pages
File Size : 51,6 Mb
Release : 1997
Category : Science
ISBN : 9810224931

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Electric-dipole Polarizabilities of Atoms, Molecules, and Clusters by Keith D. Bonin,Vitaly V. Kresin Pdf

This book is an in-depth review of experiment and theory on electric-dipole polarizabilities. It is broad in scope, encompassing atomic, molecular, and cluster polarizabilities. Both static and dynamic polarizabilities are treated (in the absence of absorption) and a full tensor picture of the polarizability is used. Traditional experimental techniques for measuring electric polarizabilities are described in detail. Recently developed experimental methods, including light forces, position-sensitive time-of-flight deflection, and atom interferometry, are also extensively discussed. Theoretical techniques for calculating polarizabilities are reviewed, including a discussion on the use of Gaussian basis sets. Many important comparisons between theory and experiment are summarized in an extensive set of tables of polarizabilities of important atoms, molecules, and clusters. Applications of polarizabilities to many areas of chemistry and physics are described, including optics, chemical structure, interactions of gases and particles with surfaces, and the interaction of molecules with light. The emphasis is on a lucid presentation of the ideas and results with up-to-date discussions on important applications such as optical tweezers and nanostructure fabrication. This book provides an excellent overview of the importance of polarizabilities in understanding the physical, electronic, and optical properties of particles in a regime that goes from free atoms to condensed-phase clusters.

Atoms, Molecules And Clusters In Electric Fields: Theoretical Approaches To The Calculation Of Electric Polarizability

George Maroulis
Atoms Molecules And Clusters In Electric Fields Theoretical Approaches To The Calculation Of Electric Polarizability Book PDF

Author : George Maroulis
Publisher : World Scientific
Page : 693 pages
File Size : 53,7 Mb
Release : 2006-07-31
Category : Science
ISBN : 9781908979742

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Atoms, Molecules And Clusters In Electric Fields: Theoretical Approaches To The Calculation Of Electric Polarizability by George Maroulis Pdf

With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties./a

Interaction-induced Electric Properties of van der Waals Complexes

Victor N. Cherepanov,Yulia N. Kalugina,Mikhail A. Buldakov
Interaction induced Electric Properties of van der Waals Complexes Book PDF

Author : Victor N. Cherepanov,Yulia N. Kalugina,Mikhail A. Buldakov
Publisher : Springer
Page : 112 pages
File Size : 47,8 Mb
Release : 2016-11-16
Category : Science
ISBN : 9783319490328

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Interaction-induced Electric Properties of van der Waals Complexes by Victor N. Cherepanov,Yulia N. Kalugina,Mikhail A. Buldakov Pdf

This brief explains the theory of the interaction-induced electrical properties of van der Waals complexes. It focuses on the interaction-induced electrical dipole moments, polarizabilities and first hyperpolarizabilities of atom-atomic, atom-molecular and molecular-molecular van der Waals complexes.

Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation

G. Maroulis,T. Bancewicz,B. Champagne
Atomic and Molecular Nonlinear Optics Theory Experiment and Computation Book PDF

Author : G. Maroulis,T. Bancewicz,B. Champagne
Publisher : IOS Press
Page : 544 pages
File Size : 49,8 Mb
Release : 2011-05-27
Category : Science
ISBN : 9781607507420

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Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation by G. Maroulis,T. Bancewicz,B. Champagne Pdf

The papers collected in this volume in honor of the late Stanisław Kielich cover an impressive range of modern subjects in molecular science. These subjects include, among others, the nonlinear optics of molecules, new approaches to the electronic structure of large molecules, the properties of carbon nanotubes, fluorescence polarization spectroscopy, computational studies of systems of fundamental interest to collision-induced spectroscopy, the simulation of fluids, NLO materials, chemical bonding in complex molecules, the NLO properties of functionalized DNA and the magnetic properties of molecular assemblies. Written by eminent specialists, the papers should offer valuable guidance to a wide community of graduate students and researchers.

Trends and Perspectives in Modern Computational Science

George Maroulis,Theodore Simos
Trends and Perspectives in Modern Computational Science Book PDF

Author : George Maroulis,Theodore Simos
Publisher : CRC Press
Page : 605 pages
File Size : 43,5 Mb
Release : 2006-10-27
Category : Mathematics
ISBN : 9789004155411

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Trends and Perspectives in Modern Computational Science by George Maroulis,Theodore Simos Pdf

This volume contains a collection of the lectures of the invited speakers and symposium organizers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. The content of the papers bears upon new developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering. Molecular Science is a privileged ground for the application and evaluation of new mathematical tools and computational methods. In recent years, novelty and progress with greatest conceivable speed is common experience. This flavor of research findings carrying many consequences for distant fields is easily evidenced in the lectures collected in this volume.

Solvation Effects on Molecules and Biomolecules

Sylvio Canuto
Solvation Effects on Molecules and Biomolecules Book PDF

Author : Sylvio Canuto
Publisher : Springer Science & Business Media
Page : 536 pages
File Size : 55,5 Mb
Release : 2010-07-03
Category : Science
ISBN : 9781402082702

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Solvation Effects on Molecules and Biomolecules by Sylvio Canuto Pdf

This volume is an interdisciplinary treatise on the theoretical approach to solvation problems. It describes the essential details of the theoretical methods and places them into the context of modern applications, and hence is of broad interest to theoreticians and experimentalists. The assembly of these modern methods and applications into one volume is a unique contribution to date and gives a broad and ample description of the field in its present stage of development.

Advances in Quantum Chemistry

Anonim
Advances in Quantum Chemistry Book PDF

Author : Anonim
Publisher : Elsevier
Page : 350 pages
File Size : 42,7 Mb
Release : 2005-12-20
Category : Science
ISBN : 0080461719

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Advances in Quantum Chemistry by Anonim Pdf

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics on the use of quantum mechanical methods to calculate molecular properties including response properties. Linear and non-linear response methods have been developed and implemented for most of the approximate wave functions used in quantum chemistry, giving a range of computational methods of varying cost and accuracy. Thus it is presently possible to calculate for example excitation energies, linear and nonlinear optical properties, one- and multi-photon transition rates, and magnetically induced transition moments for a wide range of molecules and target accuracies. These calculations aid in the interpretation of a wide range of spectroscopy including electron spin resonance, nuclear magnetic resonance and magnetic circular dichroism and general laser spectroscopy.

Atomic Clusters with Unusual Structure, Bonding and Reactivity

Pratim Kumar Chattaraj,Sudip Pan,Gabriel Merino
Atomic Clusters with Unusual Structure Bonding and Reactivity Book PDF

Author : Pratim Kumar Chattaraj,Sudip Pan,Gabriel Merino
Publisher : Elsevier
Page : 446 pages
File Size : 40,7 Mb
Release : 2022-10-06
Category : Science
ISBN : 9780128231012

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Atomic Clusters with Unusual Structure, Bonding and Reactivity by Pratim Kumar Chattaraj,Sudip Pan,Gabriel Merino Pdf

Atomic Clusters with Unusual Structure, Bonding and Reactivity: Theoretical Approaches, Computational Assessment and Applications reviews the latest computational tools and approaches available for accurately assessing the properties of a cluster, while also highlighting how such clusters can be adapted and utilized for the development of novel materials and applications. Sections provide an introduction to the computational methods used to obtain global minima for clusters and effectively analyze bonds, outline experimental approaches to produce clusters, discuss specific applications, and explore cluster reactivity and usage across a number of fields.Drawing on the knowledge of its expert editors and contributors, this book provides a detailed guide to ascertaining the stability, bonding and properties of atomic clusters. Atomic clusters, which exhibit unusual properties, offer huge potential as building blocks for new materials and novel applications, but understanding their properties, stability and bonding is essential in order to accurately understand, characterize and manipulate them for further use. Searching for the most stable geometry of a given cluster is difficult and becomes even more so for clusters of medium and large sizes, where the number of possible isomers sharply increase, hence this book provides a unique and comprehensive approach to the topic and available techniques and applications. Introduces readers to the vast structural and bonding diversity that clusters show and reflects on their potential for novel application and material development Highlights the latest computational methods and theoretical tools available for identification of the most stable isomers and accurate analysis of bonding in the clusters Focuses on clusters which violate the rules established in traditional chemistry and exhibit unusual structure, bonding and reactivity

Electric-Dipole Polarizabilities of Atoms, Molecules, and Clusters

Keith D Bonin,Vitaly V Kresin
Electric Dipole Polarizabilities of Atoms Molecules and Clusters Book PDF

Author : Keith D Bonin,Vitaly V Kresin
Publisher : World Scientific
Page : 272 pages
File Size : 49,8 Mb
Release : 1997-10-31
Category : Science
ISBN : 9789814499583

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Electric-Dipole Polarizabilities of Atoms, Molecules, and Clusters by Keith D Bonin,Vitaly V Kresin Pdf

This book is an in-depth review of experiment and theory on electric-dipole polarizabilities. It is broad in scope, encompassing atomic, molecular, and cluster polarizabilities. Both static and dynamic polarizabilities are treated (in the absence of absorption) and a full tensor picture of the polarizability is used. Traditional experimental techniques for measuring electric polarizabilities are described in detail. Recently developed experimental methods, including light forces, position-sensitive time-of-flight deflection, and atom interferometry, are also extensively discussed. Theoretical techniques for calculating polarizabilities are reviewed, including a discussion on the use of Gaussian basis sets. Many important comparisons between theory and experiment are summarized in an extensive set of tables of polarizabilities of important atoms, molecules, and clusters. Applications of polarizabilities to many areas of chemistry and physics are described, including optics, chemical structure, interactions of gases and particles with surfaces, and the interaction of molecules with light. The emphasis is on a lucid presentation of the ideas and results with up-to-date discussions on important applications such as optical tweezers and nanostructure fabrication. This book provides an excellent overview of the importance of polarizabilities in understanding the physical, electronic, and optical properties of particles in a regime that goes from free atoms to condensed-phase clusters. Contents:General Properties of the Linear PolarizabilityPolarizable SystemsTheoryExperimentManifestations of Polarization Properties Readership: Chemists, physicists and engineers. keywords:Polarizability;Cluster;Refractive Index;Absorption;Scattering;Optics;Dipole Moment;Light;Atoms;Molecules;Susceptibility;Dispersion;Dipole;Van der Waals;Dielectric Constant;Trapping

Quantum Biochemistry

Chérif F. Matta
Quantum Biochemistry Book PDF

Author : Chérif F. Matta
Publisher : John Wiley & Sons
Page : 978 pages
File Size : 46,5 Mb
Release : 2010-01-14
Category : Science
ISBN : 9783527629220

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Quantum Biochemistry by Chérif F. Matta Pdf

Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).

Practical Aspects of Computational Chemistry

Jerzy Leszczynski,Manoj Shukla
Practical Aspects of Computational Chemistry Book PDF

Author : Jerzy Leszczynski,Manoj Shukla
Publisher : Springer Science & Business Media
Page : 468 pages
File Size : 44,6 Mb
Release : 2009-10-03
Category : Science
ISBN : 9789048126873

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Practical Aspects of Computational Chemistry by Jerzy Leszczynski,Manoj Shukla Pdf

"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

Introductory Quantum Mechanics with MATLAB

James R. Chelikowsky
Introductory Quantum Mechanics with MATLAB Book PDF

Author : James R. Chelikowsky
Publisher : John Wiley & Sons
Page : 224 pages
File Size : 49,6 Mb
Release : 2019-01-04
Category : Technology & Engineering
ISBN : 9783527409266

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Introductory Quantum Mechanics with MATLAB by James R. Chelikowsky Pdf

Presents a unique approach to grasping the concepts of quantum theory with a focus on atoms, clusters, and crystals Quantum theory of atoms and molecules is vitally important in molecular physics, materials science, nanoscience, solid state physics and many related fields. Introductory Quantum Mechanics with MATLAB is designed to be an accessible guide to quantum theory and its applications. The textbook uses the popular MATLAB programming language for the analytical and numerical solution of quantum mechanical problems, with a particular focus on clusters and assemblies of atoms. The textbook is written by a noted researcher and expert on the topic who introduces density functional theory, variational calculus and other practice-proven methods for the solution of quantum-mechanical problems. This important guide: -Presents the material in a didactical manner to help students grasp the concepts and applications of quantum theory -Covers a wealth of cutting-edge topics such as clusters, nanocrystals, transitions and organic molecules -Offers MATLAB codes to solve real-life quantum mechanical problems Written for master's and PhD students in physics, chemistry, material science, and engineering sciences, Introductory Quantum Mechanics with MATLAB contains an accessible approach to understanding the concepts of quantum theory applied to atoms, clusters, and crystals.

Computational Methods in Modern Science and Engineering

George Maroulis,Theodore E. Simos
Computational Methods in Modern Science and Engineering Book PDF

Author : George Maroulis,Theodore E. Simos
Publisher : American Institute of Physics
Page : 294 pages
File Size : 47,7 Mb
Release : 2009-04-03
Category : Computers
ISBN : 0735406448

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Computational Methods in Modern Science and Engineering by George Maroulis,Theodore E. Simos Pdf

The aim of ICCMSE 2008 is to bring together computational scientists and engineers from several disciplines in order to share methods, methodologies and ideas. The potential readers are all the scientists with interest in: Computational Mathematics, Theoretical Physics, Computational Physics, Theoretical Chemistry, Computational Chemistry, Mathematical Chemistry, Computational Engineering, Computational Mechanics, Computational Biology and Medicine, Scientific Computation, High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Software Tools, Advanced Numerical Algorithms, Modelling and Simulation of Complex Systems, Web-based Simulation and Computing, Grid-based Simulation and Computing, Computational Grids, and Computer Science.