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Fundamental Studies And Engineering Modeling Of Hydrogen Bonding
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Book Synopsis Fundamental Studies and Engineering Modeling of Hydrogen Bonding by : Aseel Mohamed Ahmed Bala Ahmed
Download or read book Fundamental Studies and Engineering Modeling of Hydrogen Bonding written by Aseel Mohamed Ahmed Bala Ahmed and published by . This book was released on 2018 with total page 234 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Visualization of Hydrogen-Bond Dynamics by : Takashi Kumagai
Download or read book Visualization of Hydrogen-Bond Dynamics written by Takashi Kumagai and published by Springer Science & Business Media. This book was released on 2012-09-02 with total page 139 pages. Available in PDF, EPUB and Kindle. Book excerpt: The hydrogen bond represents an important interaction between molecules, and the dynamics of hydrogen bonds in water create an ever-present question associated with the process of chemical and biological reactions. In spite of numerous studies, the process remains poorly understood at the microscopic level because hydrogen-bond dynamics, such as bond rearrangements and hydrogen/proton transfer reactions, are extremely difficult to probe. Those studies have been carried out by means of spectroscopic methods where the signal stems from the ensemble of a system and the hydrogen-bond dynamics were inferred indirectly. This book addresses the direct imaging of hydrogen-bond dynamics within water-based model systems assembled on a metal surface, using a scanning tunneling microscope (STM). The dynamics of individual hydrogen bonds in water clusters, hydroxyl clusters, and water-hydroxyl complexes are investigated in conjunction with density functional theory. In these model systems, quantum dynamics of hydrogen bonds, such as tunneling and zero-point nuclear motion, are observed in real space. Most notably, hydrogen atom relay reactions, which are frequently invoked across many fields of chemistry, are visualized and controlled by STM. This work presents a means of studying hydrogen-bond dynamics at the single-molecule level, providing an important contribution to wide fields beyond surface chemistry.
Book Synopsis Understanding Hydrogen Bonds by : Sławomir J Grabowski
Download or read book Understanding Hydrogen Bonds written by Sławomir J Grabowski and published by Royal Society of Chemistry. This book was released on 2020-11-13 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Hydrogen Bonding by : Steve Scheiner
Download or read book Hydrogen Bonding written by Steve Scheiner and published by Oxford University Press. This book was released on 1997-09-04 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by experimental means. The maturation of the techniques, codes, and computer hardware have permitted calculations of unprecedented reliability and rivaling the accuracy of experimental data. This book strives first toward an appreciation of the power of quantum chemistry to analyze the deepest roots of the hydrogen bond phenomenon. It offers a systematic and understandable account of decades of such calculations, focusing on the most important findings. This book provides readers with the tools to understand the original literature, and to perhaps carry out some calculations of their very own on systems of interest.
Book Synopsis Hydrogen-bonding Research In Photochemistry, Photobiology, And Optoelectronic Materials by : Han Keli
Download or read book Hydrogen-bonding Research In Photochemistry, Photobiology, And Optoelectronic Materials written by Han Keli and published by World Scientific. This book was released on 2019-03-13 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: As one of the typical intermolecular interactions, hydrogen-bonding plays a significant role in molecular structure and function. When the hydrogen bond research system is connected with the photon, the hydrogen-bonding effect turns to an excited-state one influencing photochemistry, photobiology, and photophysics. Thus, the hydrogen bond in an excited state is a key topic for understanding the excited-state properties, especially for optoelectronic or luminescent materials.The approaches presented in this book include quantum chemical calculation, molecular dynamics simulation and ultrafast spectroscopy, which are strong tools to investigate the hydrogen bond. Unlike other existing titles, this book combines theoretical calculations and experiments to explore the nature of excited-state hydrogen bonds. By using these methods, more details and faster processes involved in excited-state dynamics of hydrogen bond are explored.This highly interdisciplinary book provides an overview of leading hydrogen bond research. It is essential reading for faculties and students in researching photochemistry, photobiology and photophysics, as well as novel optoelectronic materials, fluorescence probes and photocatalysts. It will also guide research beginners to getting a quick start within this field.
Book Synopsis Theoretical Treatments of Hydrogen Bonding by : Dušan Hadži
Download or read book Theoretical Treatments of Hydrogen Bonding written by Dušan Hadži and published by John Wiley & Sons. This book was released on 1997-12-29 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen bonding is crucial in many chemical and biochemical reactions, as well as in determining material properties. A good insight into the theoretical methods of treating hydrogen bonding is essential for those wishing to model its effects computationally in a wide range of fields involving hydrogen bonding, as well as those wishing to extract the maximal amount of information from experimental data. Theoretical Treatments of Hydrogen Bonding presents the reader with the state of the art of the key theoretical approaches to hydrogen bonding and considers the hydrogen bond from the various aspects. The first five chapters are devoted to the methods used for treating the electronic basis of hydrogen bonding, including a consideration of the electrostatic model, density functional theory and molecular orbital methods. Later chapters consider the dynamics of hydrogen bonds with particular attention to the treatment of proton transfer; manifestations of dynamics as reflected in infrared spectra and nuclear magnetic relaxation are also considered. Hydrogen bonding in liquids and solids such as ferroelectrics are included. The book concludes with an epilogue which discusses the likely development of hydrogen bond computations in very large chemical systems. Theoretical Treatments of Hydrogen Bonding offers the reader a comprehensive view of the current theoretical approaches to hydrogen bonding. It is a valuable presentation of theoretical tools useful to those looking for the most appropriate approach for treating a particular problem involving hydrogen bonding.
Book Synopsis Hydrogen Bonding and Transfer in the Excited State by : Ke-Li Han
Download or read book Hydrogen Bonding and Transfer in the Excited State written by Ke-Li Han and published by John Wiley & Sons. This book was released on 2011-03-16 with total page 1229 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Some Studies on a New Type of Hydrogen Bonding and on Modeling Nickel Enzymes by : Thomas Burney Jr Richardson
Download or read book Some Studies on a New Type of Hydrogen Bonding and on Modeling Nickel Enzymes written by Thomas Burney Jr Richardson and published by . This book was released on 1996 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters by : S.S. Xantheas
Download or read book Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters written by S.S. Xantheas and published by Springer. This book was released on 2001-02-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The importance of hydrogen bond interactions in many chemical and biological processes such as aqueous solvation and reaction, atmospheric aerosol formation and reactivity, and enzyme functionality has fueled an increasing interest in the field of hydrogen bonded liquids. Clusters of hydrogen bonded systems serve as prototypes in obtaining a molecular level understanding of their stability and chemical reactivity via the exploration of their structural and dynamical properties. Since they probe the fundamental interactions at the molecular level, they furthermore offer the advantage of serving as guidelines/benchmarks in the development of comprehensive models used to simulate the measured macroscopic properties of condensed phase environments. To this end, theory and experiment enter as equal partners in the effort to provide a broader picture of the nature of the hydrogen bond in clusters with the ultimate goal of modeling processes in condensed phase environments of these systems. Theory is needed in order to provide a vehicle for the interpertation of the experimental measurements and, in turn, experimental validation of the theoretical propositions strengthens their credibility.
Book Synopsis Hydrogen Bond Research by : Peter Schuster
Download or read book Hydrogen Bond Research written by Peter Schuster and published by Springer. This book was released on 1999-10-14 with total page 118 pages. Available in PDF, EPUB and Kindle. Book excerpt: Seven review articles and original papers provide a representative overview of the research work done in hydrogen bond research at Austrian universities. The topics covered by the contributions are: state-of-the-art of understanding hydrogen bonding in biopolymers; recent NMR techniques for studying hydrogen bonding in aqueous solutions; intramolecular hydrogen bonding and proton transfer in a class of Mannich bases derived from substituted phenols and naphthols; competition between intramolecular hydrogen bonds in ortho-disubstituted phenols; molecular dynamic simulations on proton transfer in 5,8-dihydroxynaphthoquinone and in the formic acid dimer; accurate calculations of the intermolecular interactions in cyanoacetylen dimers; correlation between OH...O bond distances and OH stretching frequencies as derived from structural and spectroscopic data of minerals.
Download or read book Modeling the Hydrogen Bond ... written by and published by . This book was released on 1993 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics Simulation by : Kun Zhou
Download or read book Molecular Dynamics Simulation written by Kun Zhou and published by Academic Press. This book was released on 2022-02-10 with total page 375 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches. The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented. The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance. Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems
Book Synopsis Supercritical Fluid Engineering Science by : Erdogan Kiran
Download or read book Supercritical Fluid Engineering Science written by Erdogan Kiran and published by . This book was released on 1993 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: Developed from papers presented at the Symposium on Supercritical Fluids held at the American Institute of Chemical Engineers Annual Meeting in Los Angeles, November 1991, this volume reports on recent developments and reflects the diversity and expanding scope of applications of supercritical fluids. The first part is devoted to phase behavior, thermodynamics, and transport properties; the second part to recent research on molecular interactions, modeling, and computer simulations; and the final part to more specific applications, including polymers, pharmaceuticals, coal and petroleum products, environmental remediation, and chromatography. Annotation copyright by Book News, Inc., Portland, OR
Book Synopsis Ionic Liquids II by : Barbara Kirchner
Download or read book Ionic Liquids II written by Barbara Kirchner and published by Springer. This book was released on 2018-09-03 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. The chapters “Ionic Liquid–Liquid Chromatography: A New General Purpose Separation Methodology”, “Proteins in Ionic Liquids: Current Status of Experiments and Simulations”, “Lewis Acidic Ionic Liquids” and "Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids" are available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Book Synopsis Advanced Materials for Renewable Hydrogen Production, Storage and Utilization by : Jianjun Liu
Download or read book Advanced Materials for Renewable Hydrogen Production, Storage and Utilization written by Jianjun Liu and published by BoD – Books on Demand. This book was released on 2015-11-25 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen, as an energy carrier, is widely regarded as a potential cost-effective, renewable, and clean energy alternative to fossil fuels in order to mitigate the energy shortage and environmental pollution that are currently being faced. The rapid development of advanced materials in hydrogen production, storage, and utilization has opened up a new avenue for the conversion and utilization of hydrogen energy. This book summarizes the current research progress in these areas and is expected to aid in the development and design of advanced materials to improve hydrogen production, storage, and utilization.
Book Synopsis High Performance Computing in Science and Engineering '09 by : Wolfgang E. Nagel
Download or read book High Performance Computing in Science and Engineering '09 written by Wolfgang E. Nagel and published by Springer Science & Business Media. This book was released on 2010-04-28 with total page 541 pages. Available in PDF, EPUB and Kindle. Book excerpt: At the end of the year 2008, we have seen a strategic step towards a funct- ning HPC infrastructure on Tier-0 level in Germany. Based on an agreement (Verwaltungsabkommen") between the Federal Ministry of Education and " Research (BMBF) and the state ministries for research of Baden-Wurttem- · berg, Bayern, and Nordrhein-Westfalen, a budget of overall 400 Million Euro had been allocated - equally shared between federal and state authorities in a?ve year time frame - to establish the next generation of HPC systems at the Gauss Centre for Supercomputing (GCS) - consisting of the three nat- nal supercomputing centres HLRS (Stuttgart), NIC/JSC (Julich), and LRZ · (Munich). As part of that strategic initiative, in May 2009 already NIC/JSC has installed the?rst phase of the GCS HPC Tier-0 resources, an IBM Blue Gene/P with roughly 300. 000 Cores, this time in Julic · h, With that, the GCS provides the most powerfulhigh-performance computing infrastructure in - rope already today. HLRS and its partners in the GCS have agreed on a common strategy for the installation of the next generation of leading edge HPC systems. Over the next few years, HLRS and LRZ as the other two GCS centers will upgrade their systems accordingly. The plan is to have a Tier-0 HPC system within GCS operating at any time in this?ve year period. Asanintermediatestep, HLRShasreplacedmostoftheirNECSX-8nodes by the NEC SX-9/12M192, a system with roughly 20 TFLOPs peak
