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Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase

Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase Author Thomas Elsässer
ISBN-10 9789401700597
Release 2013-03-14
Pages 186
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Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems. The elementary dynamics of hydrogen bonds and related proton transfer reactions, both occurring in the ultra fast time domain between 10-14 and 10-11s, form a research topic of high current interest. In this book addressing scientists and graduate students in physics, chemistry and biology, the ultra fast dynamics of hydrogen bonds and proton transfer in the condensed phase are reviewed by leading scientists, documenting the state of the art in this exciting field from the viewpoint of theory and experiment. The nonequilibrium behavior of hydrogen-bonded liquids and intramolecular hydrogen bonds as well as photo induced hydrogen and proton transfer are covered in 7 chapters, making reference to the most recent literature.



Continuum Solvation Models in Chemical Physics

Continuum Solvation Models in Chemical Physics Author Benedetta Mennucci
ISBN-10 0470515228
Release 2008-02-28
Pages 636
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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.



Hydrogen Bonding and Transfer in the Excited State

Hydrogen Bonding and Transfer in the Excited State Author Ke-Li Han
ISBN-10 1119972922
Release 2011-03-16
Pages 970
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This book gives an extensive description of the state-of-the-art in research on excited-state hydrogen bonding and hydrogen transfer in recent years. Initial chapters present both the experimental and theoretical investigations on the excited-state hydrogen bonding structures and dynamics of many organic and biological chromophores. Following this, several chapters describe the influences of the excited-state hydrogen bonding on various photophysical processes and photochemical reactions, for example: hydrogen bonding effects on fluorescence emission behaviors and photoisomerization; the role of hydrogen bonding in photosynthetic water splitting; photoinduced electron transfer and solvation dynamics in room temperature ionic liquids; and hydrogen bonding barrier crossing dynamics at bio-mimicking surfaces. Finally, the book examines experimental and theoretical studies on the nature and control of excited-state hydrogen transfer in various systems. Hydrogen Bonding and Transfer in the Excited State is an essential overview of this increasingly important field of study, surveying the entire field over 2 volumes, 40 chapters and 1200 pages. It will find a place on the bookshelves of researchers in photochemistry, photobiology, photophysics, physical chemistry and chemical physics.



Analysis and Control of Ultrafast Photoinduced Reactions

Analysis and Control of Ultrafast Photoinduced Reactions Author Oliver Kühn
ISBN-10 9783540680376
Release 2007-02-05
Pages 841
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Dynamical processes in molecules like bond shaking, breaking or making c- monlytakeplaceonatimescalefromthepico-downtothefemtosecondrange. Theadventofequallyfastlasersourcesandreal-timeobservationschemeslike pump-probe spectroscopy has facilitated the direct insight into such processes wheninitiatedbylight. Inparallelthedevelopmentofadvancedcomputational methods treating the dynamics of photoexcited molecular systems allowed a convergence between theoretical description and experimental observation of such ultrafast dynamical processes. Consequently, the idea emerged, not only to analyze, but also to control molecular dynamics in real time by adequately designed light ?elds. Stimulated by theoretical concepts for in?uencing the motion of molecular wave packets by means of simple few-parameter elect- magnetic ?eld sequences, experiments were driven toward a practical reali- tion of arbitrarily shaped laser pulses. This development culminated in the active feedback control of even complex systems. In addition this o?ers the unique possibility not only to determine the outcome of chemical reactions, butalsotoretrievespeci?cinformationaboutthechosendynamicalpathways, that is, to perform analysis by control. This book illustrates a vital research ?eld by covering a broad spectrum of molecular systems with growing complexity while demonstrating at the same time the convergence of experimental and theoretical approaches. After a g- eral introduction in Chapter 1, Chapter 2 starts with small isolated molecules in the unperturbed environment of the gas phase and Chapter 3 proceeds to more complex systems, but still in vacuum. A higher level of complexity is then reached in Chapter 4 where small molecules in a rare gas matrices are discussed serving as prototype examples for condensed phase dynamics.



The Nature of the Hydrogen Bond

The Nature of the Hydrogen Bond Author Gastone Gilli
ISBN-10 9780191580277
Release 2009-06-25
Pages 330
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Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries. New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to three distinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway. Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.



Proton Transfer in Hydrogen Bonded Systems

Proton Transfer in Hydrogen Bonded Systems Author T. Bountis
ISBN-10 9781461534440
Release 2012-12-06
Pages 365
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Charge transport through the transfer of protons between molecules has long been recognized as a fundamental process, which plays an important role in many chemical reactions. In particular, proton transfer through Hydrogen (H-) bonds has been identified as the main mechanism, via which many bio logical functions are performed and many properties of such basic substances as proteins and ice can be understood. In this volume, several of these important aspects of the H-bond are rep resented. As the division in different sections already indicates, present day research in proton teansfer in biochemistry, biology, and the physics of water and ice remains highly active and very exciting. Nearly a decade ago, a novel approach to the study of collective proton motion in H-bonded systems was proposed, in which this phenomenon was explained by the propagation of certain coherent structures called solitons. In the years that followed, the approach ofsoliton dynamics was further extended and developed by many researchers around the world, into a legitimate and useful method for the analysis of proton transfer in H-bonded systems. Dr. Stephanos Pnevmatikos, the original Director of this ARW, was one of the pioneers in the application ofsoliton ideas to the study ofcharge transport through H-bonds. Having used similar concepts himself in his research on 2D lattices) he was convinced energy transfer through molecular chains (and that solitons can play an important role in enhancing our understanding of protonic conductivity.



Charge and Energy Transfer Dynamics in Molecular Systems

Charge and Energy Transfer Dynamics in Molecular Systems Author Volkhard May
ISBN-10 9783527633814
Release 2011-04-27
Pages 580
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This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.



Femtochemistry and Femtobiology

Femtochemistry and Femtobiology Author Abderrazzak Douhal
ISBN-10 9812777989
Release 2002
Pages 852
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This book contains important contributions from top international scientists on the-state-of-the-art of femtochemistry and femtobiology at the beginning of the new millennium. It consists of reviews and papers on ultrafast dynamics in molecular science.The coverage of topics highlights several important features of molecular science from the viewpoint of structure (space domain) and dynamics (time domain). First of all, the book presents the latest developments, such as experimental techniques for understanding ultrafast processes in gas, condensed and complex systems, including biological molecules, surfaces and nanostructures. At the same time it stresses the different ways to control the rates and pathways of reactive events in chemistry and biology. Particular emphasis is given to biological processes as an area where femtodynamics is becoming very useful for resolving the structural dynamics from techniques such as electron diffraction, and X-ray and IR spectroscopy. Finally, the latest developments in quantum control (in both theory and experiment) and the experimental pulse-shaping techniques are described.



Ultrafast excited state proton transfer in the condensed phase and nanoconfinement

Ultrafast excited state proton transfer in the condensed phase and nanoconfinement Author David Ben Spry
ISBN-10 STANFORD:36105210265281
Release 2009
Pages 508
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Ultrafast excited state proton transfer in the condensed phase and nanoconfinement has been writing in one form or another for most of life. You can find so many inspiration from Ultrafast excited state proton transfer in the condensed phase and nanoconfinement also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Ultrafast excited state proton transfer in the condensed phase and nanoconfinement book for free.



American Book Publishing Record

American Book Publishing Record Author
ISBN-10 UOM:39015066043137
Release 2003
Pages
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American Book Publishing Record has been writing in one form or another for most of life. You can find so many inspiration from American Book Publishing Record also informative, and entertaining. Click DOWNLOAD or Read Online button to get full American Book Publishing Record book for free.



Ultrafast Reaction Dynamics and Solvent Effects

Ultrafast Reaction Dynamics and Solvent Effects Author Yann Gauduel
ISBN-10 UOM:39015032555537
Release 1994
Pages 564
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Ultrafast Reaction Dynamics and Solvent Effects has been writing in one form or another for most of life. You can find so many inspiration from Ultrafast Reaction Dynamics and Solvent Effects also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Ultrafast Reaction Dynamics and Solvent Effects book for free.



Time resolved chemistry

Time resolved chemistry Author John R. Helliwell
ISBN-10 STANFORD:36105112880054
Release 2002
Pages 405
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This collection of papers is from A General Discussion on Time-Resolved Chemistry that was held at the University of Manchester, UK on 24th, 25th, and 26th June, 2002.Time resolved studies covering technique developments, signal transduction and photo-induced structural changes, enzyme structural intermediates and catalytic action, chemical structural intermediates and catalysis, computer modelling of chemical processes and material and polymer processing. Faraday Discussions documents a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned.



Femtochemistry

Femtochemistry Author Ahmed H. Zewail
ISBN-10 9810217366
Release 1994
Pages 915
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These two volumes on Femtochemistry present a timely contribution to a field central to the understanding of the dynamics of the chemical bond. This century has witnessed great strides in time and space resolutions, down to the atomic scale, providing chemists, biologists and physicists with unprecedented opportunities for seeing microscopic structures and dynamics. Femtochemistry is concerned with the time resolution of the most elementary motions of atoms during chemical change -- bond breaking and bond making -- on the femtosecond (10-15 second) time scale. This atomic scale of time resolution has now reached the ultimate for the chemical bond and as Lord George Porter puts it, chemists are near the end of the race against time. These two volumes cover the general concepts, techniques and applications of femtochemistry.Professor Ahmed Zewail, who has made the pioneering contributions in this field, has from over 250 publications selected the articles for this anthology. These volumes begin with a commentary and a historical chronology of the milestones. He then presents a broad perspective of the current state of knowledge in femtochemistry by researchers around the world and discusses possible new directions. In the words of a colleague, "it is a must on the reading-list for all of my students ... all readers will find this to be an informative and valuable overview."The introductory articles in Volume I provide reviews for both the non-experts as well as for experts in the field. This is followed by papers on the basic concepts. For applications, elementary reactions are studied first and then complex reactions. Volume I is complete with studies of solvation dynamics, non-reactive systems, ultrafast electron diffraction and the control of chemical reactions.Volume II continues with reaction rates, the concept of elementary intramolecular vibrational-energy redistribution (IVR) and the phenomena of rotational coherence which has become a powerful tool for the determination of molecular structure via time resolution. The second volume ends with an extensive list of references, according to topics, based on work by Professor Zewail and his group at Caltech.These collected works by Professor Zewail will certainly be indispensable to both experts and beginners in the field. The author is known for his clarity and for his creative and systematic contributions. These volumes will be of interest and should prove useful to chemists, biologists and physicists. As noted by Professor J Manz (Berlin) and Professor A W Castleman, Jr. (Penn State): femtochemistry is yielding exciting new discoveries from analysis to control of chemical reactions, with applications in many domains of chemistry and related fields, e.g., physical, organic and inorganic chemistry, surface science, molecular biology, ... etc.



Two Dimensional Optical Spectroscopy

Two Dimensional Optical Spectroscopy Author Minhaeng Cho
ISBN-10 1420084305
Release 2009-06-16
Pages 385
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Two-Dimensional Optical Spectroscopy discusses the principles and applications of newly emerging two-dimensional vibrational and optical spectroscopy techniques. It provides a detailed account of basic theory required for an understanding of two-dimensional vibrational and electronic spectroscopy. It also bridges the gap between the formal development of nonlinear optical spectroscopy and the application of the theory to explain experimental results. Focusing on time-domain spectroscopy, the book presents detailed discussions on the underlying physics and interpretation methods of a variety of two-dimensional optical spectroscopic methods. It illustrates how novel diagrammatic techniques are useful in graphically describing the associated nonlinear optical transition pathways and involved population or coherence evolutions. The author also explains the basics of quantum dynamics and time-dependent perturbation theories that are required in describing nonlinear optical processes. From the development of the theory to novel applications, this book covers a gamut of topics in this field, including perturbation theory, coherent Raman scattering, pump-probe spectroscopy, photon echo spectroscopy, IR-visible four-wave mixing, and linear and nonlinear optical activity spectroscopy. It shows how to apply the recently developed tools of vibrational and electronic spectroscopy in two dimensions.



Frontier Orbitals and Reaction Paths

Frontier Orbitals and Reaction Paths Author Kenichi Fukui
ISBN-10 9789812795847
Release 1997
Pages 543
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A collection of selected papers on the Frontier Orbital Theory, with introductory notes. It provides the basic concept and formulation of the theory, and the physical and chemical significance of the frontier orbital interactions in chemistry, together with many practical applications. The formulation of the Intrinsic Reaction Coordinate and applications to some simple systems are also presented. The aim of this volume is to show by what forces chemical reactions are driven and to demonstrate how the regio- and stereo-selectivities are determined in chemical reactions. Students and senior investigators will gain insight into the nature of chemical reactions and find out how quantum chemical calculations are connected with chemical intuition.



Time resolved Exciton Dynamics in Conjugated Materials for Organic Photovoltaics

Time resolved Exciton Dynamics in Conjugated Materials for Organic Photovoltaics Author Nathan Pascale Wells
ISBN-10 MINN:31951P01048321N
Release 2007
Pages 494
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Time resolved Exciton Dynamics in Conjugated Materials for Organic Photovoltaics has been writing in one form or another for most of life. You can find so many inspiration from Time resolved Exciton Dynamics in Conjugated Materials for Organic Photovoltaics also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Time resolved Exciton Dynamics in Conjugated Materials for Organic Photovoltaics book for free.



Molecular Theory of Solvation

Molecular Theory of Solvation Author F. Hirata
ISBN-10 9781402025907
Release 2006-04-11
Pages 358
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Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.