Download or read book Multiscale Molecular Methods in Applied Chemistry written by Barbara Kirchner and published by Springer Science & Business Media. This book was released on 2012-01-25 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.-

Download or read book Quantum Modeling of Complex Molecular Systems written by Jean-Louis Rivail and published by Springer. This book was released on 2015-10-13 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Chemical Theory and Multiscale Simulation in Biomolecules written by Guohui Li and published by Elsevier. This book was released on 2024-03-29 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. This book is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods. - Presents computational theory alongside case studies to help readers understand the use of simulation in practice - Includes extensive examples of different types of simulation methods and approaches to result analysis - Provides an overview of the current academic frontier and research challenges, encouraging creativity and directing attention to current problems

Download or read book Multiscale Modeling and Simulation of Shock Wave Induced Failure in Materials Science written by Martin Oliver Steinhauser and published by Springer. This book was released on 2018-02-24 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: Martin Oliver Steinhauser deals with several aspects of multiscale materials modeling and simulation in applied materials research and fundamental science. He covers various multiscale modeling approaches for high-performance ceramics, biological bilayer membranes, semi-flexible polymers, and human cancer cells. He demonstrates that the physics of shock waves, i.e., the investigation of material behavior at high strain rates and of material failure, has grown to become an important interdisciplinary field of research on its own. At the same time, progress in computer hardware and software development has boosted new ideas in multiscale modeling and simulation. Hence, bridging the length and time scales in a theoretical-numerical description of materials has become a prime challenge in science and technology.

Download or read book Polaritonic Chemistry written by Javier Galego Pascual​ and published by Springer Nature. This book was released on 2020-06-25 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polaritonic chemistry is an emergent interdisciplinary field in which the strong interaction of organic molecules with confined electromagnetic field modes is exploited in order to manipulate the chemical structure and reactions of the system. In the regime of strong light-matter coupling the interaction with the electromagnetic vacuum obliges us to redefine the concept of a molecule and consider the hybrid system as a whole. This thesis builds on the foundations of chemistry and quantum electrodynamics in order to provide a theoretical framework to describe these organic light-matter hybrids. By fully embracing the structural complexity of molecules, this theory allows us to employ long-established quantum chemistry methods to understand polaritonic chemistry. This leads to predictions of substantial structural changes in organic molecules and the possibility of significantly influencing chemical reactions both in the excited and ground states of the system.

Download or read book Computational Materials Chemistry and Biochemistry From Bold Initiatives to the Last Mile written by Sadasivan Shankar and published by Springer Nature. This book was released on 2021-01-25 with total page 1344 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

Download or read book Supercomputing for Molecular Dynamics Simulations written by Alexander Heinecke and published by Springer. This book was released on 2015-03-30 with total page 83 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Annual Reports on Computational Chemistry written by David A. Dixon and published by Elsevier. This book was released on 2023-11-29 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Report in Computational Chemistry, Volume 19, the latest release in this highly regarded series, highlights new advances in the field with this new volume presenting interesting chapters written by an international board of authors. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in the Annual Report in Computational Chemistry series

Download or read book 12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering written by and published by Elsevier. This book was released on 2015-07-14 with total page 2667 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Green Chemistry and Computational Chemistry written by Liliana L. Mammino and published by Elsevier. This book was released on 2021-11-17 with total page 510 pages. Available in PDF, EPUB and Kindle. Book excerpt: Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice. - Highlights the benefits of green and theoretical chemistry groups working together to tackle sustainability issues across both academia and industry - Supports readers in easily selecting the most appropriate path through the book for their own needs - Presents a range of examples examining the practical implications and outcomes of interdisciplinary approaches

Download or read book Nuclear Magnetic Resonance written by Krystyna Kamienska-Trela and published by Royal Society of Chemistry. This book was released on 2015-05-20 with total page 638 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applications of nuclear magnetic resonance span a wide range of scientific disciplines, from physics to medicine. This series has provided an essential digest of the NMR literature for more than four decades and each volume provides unrivalled coverage of the literature on this topic. Continuous coverage on some topics such as theoretical and physical aspects of nuclear shielding is balance by the desire for coverage on newer topics like applications in biological systems and materials science. For those wanting to become rapidly acquainted with NMR or seasoned practitioners, this is an invaluable source of current methods and applications.

Download or read book Molecular Imprinting written by Karsten Haupt and published by Springer Science & Business Media. This book was released on 2012-03-16 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecularly Imprinted Polymers, by Karsten Haupt, Ana V. Linares, Marc Bompart und Bernadette Tse Sum Bui.- Physical Forms of MIPs, by Andrea Biffis, Gita Dvorakova und Aude Falcimaigne-Cordin.- Micro and Nanofabrication of Molecularly Imprinted Polymers, by Marc Bompart, Karsten Haupt und Cédric Ayela.- Immuno-Like Assays and Biomimetic Microchips, by M. C. Moreno-Bondi, M. E. Benito-Peña, J. L. Urraca und G. Orellana.- Chemosensors Based on Molecularly Imprinted Polymers, by Subramanian Suriyanarayanan, Piotr J. Cywinski, Artur J. Moro, Gerhard J. Mohr und Wlodzimierz Kutner.- Chromatography, Solid-Phase Extraction, and Capillary Electrochromatography with MIPs, by Blanka Tóth und George Horvai.- Microgels and Nanogels with Catalytic Activity, by M. Resmini, K. Flavin und D. Carboni.

Download or read book Unimolecular and Supramolecular Electronics II written by Robert M. Metzger and published by Springer Science & Business Media. This book was released on 2012-01-10 with total page 283 pages. Available in PDF, EPUB and Kindle. Book excerpt: G. C. Solomon C. Herrmann M. A. Ratner Molecular Electronic Junction Transport: Some Pathways and Some Ideas R. M. Metzger D. L. Mattern Unimolecular Electronic Devices B. Branchi F. C. Simeone M. A. Rampi Active and Non-Active Large-Area Metal–Molecules–Metal Junctions C. Li A. Mishchenko T. Wandlowski Charge Transport in Single Molecular Junctions at the Solid/Liquid Interface K. W. Hipps Tunneling Spectroscopy of Organic Monolayers and Single Molecules N. Renaud M. Hliwa C. Joachim Single Molecule Logical Devices

Download or read book Unimolecular and Supramolecular Electronics I written by Robert M. Metzger and published by Springer Science & Business Media. This book was released on 2012-01-10 with total page 317 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Fluorous Chemistry written by István T. Horváth and published by Springer Science & Business Media. This book was released on 2011-11-04 with total page 418 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Download or read book Beauty in Chemistry written by David B. Amabilino and published by Springer Science & Business Media. This book was released on 2012-02-21 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: Margherita Venturi Enrico Marchi Vincenzo Balzani The Beauty of Chemistry in the Words of Writers and in the Hands of Scientists Luigi Fabbrizzi Living in a Cage Is a Restricted Privilege Kenneth N. Raymond Casey J. Brown Inner and Outer Beauty Carson J. Bruns J. Fraser Stoddart The Mechanical Bond: A Work of Art Jean-Pierre Sauvage David B. Amabilino The Beauty of Knots at the Molecular Level

Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy