Multiscale Molecular Methods In Applied Chemistry
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Multiscale Molecular Methods In Applied Chemistry
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Author : Barbara Kirchner
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-25
Multiscale Molecular Methods In Applied Chemistry written by Barbara Kirchner and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-25 with Science categories.
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Multiscale Molecular Methods In Applied Chemistry
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Author : Barbara Kirchner
language : en
Publisher: Springer
Release Date : 2011-10-25
Multiscale Molecular Methods In Applied Chemistry written by Barbara Kirchner and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-25 with Science categories.
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Multiscale Molecular Methods In Applied Chemistry
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Author :
language : en
Publisher: Springer
Release Date : 2011-10-26
Multiscale Molecular Methods In Applied Chemistry written by and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-10-26 with categories.
Quantum Modeling Of Complex Molecular Systems
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Author : Jean-Louis Rivail
language : en
Publisher: Springer
Release Date : 2015-10-13
Quantum Modeling Of Complex Molecular Systems written by Jean-Louis Rivail and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-10-13 with Science categories.
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
Fluorous Chemistry
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Author : István T. Horváth
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-11-04
Fluorous Chemistry written by István T. Horváth and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-04 with Science categories.
Structural, Physical, and Chemical Properties of Fluorous Compounds, by J.A. Gladysz Selective Fluoroalkylation of Organic Compounds by Tackling the “Negative Fluorine Effect”, by W. Zhang, C. Ni and J. Hu Synthetic and Biological Applications of Fluorous Reagents as Phase Tags, by S. Fustero, J. L. Aceña and S. Catalán Chemical Applications of Fluorous Reagents and Scavengers, by Marvin S. Yu Fluorous Methods for the Synthesis of Peptides and Oligonucleotides, by B. Miriyala Fluorous Organic Hybrid Solvents for Non-Fluorous Organic Synthesis, by I. Ryu Fluorous Catalysis: From the Origin to Recent Advances, by J.-M. Vincent Fluorous Organocatalysis, by W. Zhang Thiourea Based Fluorous Organocatalyst, by C. Cai Fluoroponytailed Crown Ethers and Quaternary Ammonium Salts as Solid–Liquid Phase Transfer Catalysts in Organic Synthesis, by G. Pozzi and R. H. Fish Fluorous Hydrogenation, by X. Zhao, D. He, L. T. Mika and I. T. Horváth Fluorous Hydrosilylation, by M. Carreira and M. Contel Fluorous Hydroformylation, by X. Zhao, D. He, L.T. Mika and I. Horvath Incorporation of Fluorous Glycosides to Cell Membrane and Saccharide Chain Elongation by Cellular Enzymes, by K. Hatanaka Teflon AF Materials, by H. Zhang and S. G. Weber Ecotoxicology of Organofluorous Compounds, by M. B. Murphy, E. I. H. Loi, K. Y. Kwok and P. K. S. Lam Biology of Fluoro-Organic Compounds, by X.-J. Zhang, T.-B. Lai and R. Y.-C. Kong
Unimolecular And Supramolecular Electronics I
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Author : Robert M. Metzger
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-10
Unimolecular And Supramolecular Electronics I written by Robert M. Metzger and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-10 with Science categories.
Charge Transport in Organic Semiconductors, by Heinz Bässler and Anna Köhler. Frontiers of Organic Conductors and Superconductors, by Gunzi Saito and Yukihiro Yoshida. Fullerenes, Carbon Nanotubes, and Graphene for Molecular Electronics, by Julio R. Pinzón, Adrián Villalta-Cerdas and Luis Echegoyen. Current Challenges in Organic Photovoltaic Solar Energy Conversion, by Cody W. Schlenker and Mark E. Thompson.- Molecular Monolayers as Semiconducting Channels in Field Effect Transistors, by Cherie R. Kagan. Issues and Challenges in Vapor-Deposited Top Metal Contacts for Molecule-Based Electronic Devices, by Masato M. Maitani and David L. Allara. Spin Polarized Electron Tunneling and Magnetoresistance in Molecular Junctions, by Greg Szulczewski.
Unimolecular And Supramolecular Electronics Ii
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Author : Robert M. Metzger
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-10
Unimolecular And Supramolecular Electronics Ii written by Robert M. Metzger and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-10 with Science categories.
Molecular Electronic Junction Transport: Some Pathways and Some Ideas, by Gemma C. Solomon, Carmen Herrmann and Mark A. Ratner Unimolecular Electronic Devices, by Robert M. Metzger and Daniell L. Mattern Active and Non-Active Large-Area Metal–Molecules–Metal Junctions, by Barbara Branchi, Felice C. Simeone and Maria A. Rampi Charge Transport in Single Molecular Junctions at the Solid/Liquid Interface, by Chen Li, Artem Mishchenko and Thomas Wandlowski Tunneling Spectroscopy of Organic Monolayers and Single Molecules, by K. W. Hipps Single Molecule Logical Devices, by Nicolas Renaud, Mohamed Hliwa and Christian Joachim
12th International Symposium On Process Systems Engineering And 25th European Symposium On Computer Aided Process Engineering
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Author :
language : en
Publisher: Elsevier
Release Date : 2015-07-14
12th International Symposium On Process Systems Engineering And 25th European Symposium On Computer Aided Process Engineering written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-07-14 with Technology & Engineering categories.
25th European Symposium on Computer-Aided Process Engineering contains the papers presented at the 12th Process Systems Engineering (PSE) and 25th European Society of Computer Aided Process Engineering (ESCAPE) Joint Event held in Copenhagen, Denmark, 31 May - 4 June 2015. The purpose of these series is to bring together the international community of researchers and engineers who are interested in computing-based methods in process engineering. This conference highlights the contributions of the PSE/CAPE community towards the sustainability of modern society. Contributors from academia and industry establish the core products of PSE/CAPE, define the new and changing scope of our results, and future challenges. Plenary and keynote lectures discuss real-world challenges (globalization, energy, environment, and health) and contribute to discussions on the widening scope of PSE/CAPE versus the consolidation of the core topics of PSE/CAPE. - Highlights how the Process Systems Engineering/Computer-Aided Process Engineering community contributes to the sustainability of modern society - Presents findings and discussions from both the 12th Process Systems Engineering (PSE) and 25th European Society of Computer-Aided Process Engineering (ESCAPE) Events - Establishes the core products of Process Systems Engineering/Computer Aided Process Engineering - Defines the future challenges of the Process Systems Engineering/Computer Aided Process Engineering community
Supercomputing For Molecular Dynamics Simulations
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Author : Alexander Heinecke
language : en
Publisher: Springer
Release Date : 2015-03-30
Supercomputing For Molecular Dynamics Simulations written by Alexander Heinecke and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-03-30 with Computers categories.
This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.
Comprehensive Organic Synthesis
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Author :
language : en
Publisher: Newnes
Release Date : 2014-02-14
Comprehensive Organic Synthesis written by and has been published by Newnes this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-02-14 with Science categories.
The second edition of Comprehensive Organic Synthesis—winner of the 2015 PROSE Award for Multivolume Reference/Science from the Association of American Publishers—builds upon the highly respected first edition in drawing together the new common themes that underlie the many disparate areas of organic chemistry. These themes support effective and efficient synthetic strategies, thus providing a comprehensive overview of this important discipline. Fully revised and updated, this new set forms an essential reference work for all those seeking information on the solution of synthetic problems, whether they are experienced practitioners or chemists whose major interests lie outside organic synthesis. In addition, synthetic chemists requiring the essential facts in new areas, as well as students completely new to the field, will find Comprehensive Organic Synthesis, Second Edition, Nine Volume Set an invaluable source, providing an authoritative overview of core concepts. Winner of the 2015 PROSE Award for Multivolume Reference/Science from the Association of American Publishers Contains more than170 articles across nine volumes, including detailed analysis of core topics such as bonds, oxidation, and reduction Includes more than10,000 schemes and images Fully revised and updated; important growth areas—including combinatorial chemistry, new technological, industrial, and green chemistry developments—are covered extensively