Download or read book Self consistent Tight binding Study of Water metal Oxide Interface written by You Lin and published by . This book was released on 2005 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Advances in Chemical Physics written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Coverage includes five chapters entitled Criticality of Ionic Fluids; Mode Coupling Theory Approach to Liquid State Dynamics; Anomalous Stochastic Processes in the Fractional Dynamics Framework: Fokker-Planck; Moment Free Energies for Polydisperse Systems; and Chemical Physics of the Electrode-Electrolyte Interface.
Download or read book Interfacial Electrochemistry written by Andrzej Wieckowski and published by Routledge. This book was released on 2017-11-22 with total page 1008 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text probes topics and reviews progress in interfacial electrochemistry. It supplies chapter abstracts to give readers a concise overview of individual subjects and there are more than 1500 drawings, photographs, micrographs, tables and equations. The 118 contributors are international scholars who present theory, experimentation and applications.
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2006 with total page 942 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Final Report for Department of Energy Grant DE FG02 91ER45455 Theoretical Study of Reactions at the Electrode Electrolyte Interface written by and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: In this project, reaction rates were predicted by numerical methods, in a collaboration with Argonne National Laboratory . Emphasis is on electron transfer and transport involving ions known to be important in enhancing stress corrosion cracking in light water reactors and on electron transfer at oxide surfaces. In the latter part of the grant period we placed increased emphasis on development and use of self consistent tight binding methods for this kind of study. We showed that by careful fitting of results from first principles plane wave calculations, we could model surfaces and interfaces oxides and metals using these methods. We obtained results for the titanium/titanium oxide interface in this way and completed a model of the ruthenium dioxide surface using our innovative self consistent tight binding molecular dynamics methods. We completed development of a description of liquid water within the self consistent tight binding context and studied the rutile water 110 interface to determine if it is hydroxylated. A self consistent tight binding study of titanium metal surfaces demonstrated the usefulness of this method for metals. In collaboration with the Argonne group, we extended the tight binding calculations on rutile titania to the anatase form and made the first calculations of the relative stability of anatase and rutile as a function of crystallite size. We completed studies of small anatase particles in water using the method and found significant distortions of nanoparticle crystallite shapes as a consequence of interactions with the water.
Download or read book Chemical Abstracts written by and published by . This book was released on 2002 with total page 2540 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Dynamic Electrode Surface written by and published by Royal Society of Chemistry. This book was released on 2002 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: The surface dynamics of electrode processes on a wide variety of systems are considered. The topics include reconstruction/relaxation dynamics, surface diffusion and migration, surface bound molecular processes, surface transformations, insertion processes, nucleation phenomena and adsorption/desorption processes. 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.
Download or read book Physics Briefs written by and published by . This book was released on 1994 with total page 1224 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Faraday Discussions of the Chemical Society written by and published by . This book was released on 2002 with total page 940 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1973 with total page 1256 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Energy Research Abstracts written by and published by . This book was released on 1992-04 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Spectroscopy of Complex Oxide Interfaces written by Claudia Cancellieri and published by Springer. This book was released on 2018-04-09 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the most recent and compelling experimental results for complex oxide interfaces. The results of this book were obtained with the cutting-edge photoemission technique at highest energy resolution. Due to their fascinating properties for new-generation electronic devices and the challenge of investigating buried regions, the book chiefly focuses on complex oxide interfaces. The crucial feature of exploring buried interfaces is the use of soft X-ray angle-resolved photoemission spectroscopy (ARPES) operating on the energy range of a few hundred eV to increase the photoelectron mean free path, enabling the photons to penetrate through the top layers – in contrast to conventional ultraviolet (UV)-ARPES techniques. The results presented here, achieved by different research groups around the world, are summarized in a clearly structured way and discussed in comparison with other photoemission spectroscopy techniques and other oxide materials. They are complemented and supported by the most recent theoretical calculations as well as results of complementary experimental techniques including electron transport and inelastic resonant X-ray scattering.
Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Download or read book Metals Abstracts written by and published by . This book was released on 1992 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Metals Abstracts Index written by and published by . This book was released on 1996 with total page 1622 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Classical And Quantum Dynamics In Condensed Phase Simulations Proceedings Of The International School Of Physics written by Bruce J Berne and published by World Scientific. This book was released on 1998-06-17 with total page 881 pages. Available in PDF, EPUB and Kindle. Book excerpt: The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Download or read book Current Programs written by and published by . This book was released on 1976 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt:
