Multiscale Molecular Methods In Applied Chemistry

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Multiscale Molecular Methods in Applied Chemistry

Author : Barbara Kirchner
Publisher : Springer Science & Business Media
ISBN 13 : 3642249671
Total Pages : 333 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Multiscale Molecular Methods in Applied Chemistry by : Barbara Kirchner

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.-

Quantum Modeling of Complex Molecular Systems

Author : Jean-Louis Rivail
Publisher : Springer
ISBN 13 : 3319216260
Total Pages : 524 pages
Book Rating : 4.3/5 (192 download)

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Book Synopsis Quantum Modeling of Complex Molecular Systems by : Jean-Louis Rivail

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.

Multiscale Modeling and Simulation of Shock Wave-Induced Failure in Materials Science

Author : Martin Oliver Steinhauser
Publisher : Springer
ISBN 13 : 3658211342
Total Pages : 235 pages
Book Rating : 4.6/5 (582 download)

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Book Synopsis Multiscale Modeling and Simulation of Shock Wave-Induced Failure in Materials Science by : Martin Oliver Steinhauser

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.

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Author : Sadasivan Shankar
Publisher : Springer Nature
ISBN 13 : 3030187780
Total Pages : 1344 pages
Book Rating : 4.0/5 (31 download)

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Book Synopsis Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile by : Sadasivan Shankar

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.

Supercomputing for Molecular Dynamics Simulations

Author : Alexander Heinecke
Publisher : Springer
ISBN 13 : 3319171488
Total Pages : 83 pages
Book Rating : 4.3/5 (191 download)

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Book Synopsis Supercomputing for Molecular Dynamics Simulations by : Alexander Heinecke

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.

Annual Reports on Computational Chemistry

Author : David A. Dixon
Publisher : Elsevier
ISBN 13 : 0443193630
Total Pages : 176 pages
Book Rating : 4.4/5 (431 download)

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Book Synopsis Annual Reports on Computational Chemistry by : David A. Dixon

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

12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering

Author :
Publisher : Elsevier
ISBN 13 : 0444634452
Total Pages : 2667 pages
Book Rating : 4.4/5 (446 download)

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Book Synopsis 12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering by :

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

Green Chemistry and Computational Chemistry

Author : Liliana L. Mammino
Publisher : Elsevier
ISBN 13 : 0323851827
Total Pages : 510 pages
Book Rating : 4.3/5 (238 download)

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Book Synopsis Green Chemistry and Computational Chemistry by : Liliana L. Mammino

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

Nuclear Magnetic Resonance

Author : Krystyna Kamienska-Trela
Publisher : Royal Society of Chemistry
ISBN 13 : 1782620524
Total Pages : 638 pages
Book Rating : 4.7/5 (826 download)

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Book Synopsis Nuclear Magnetic Resonance by : Krystyna Kamienska-Trela

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.

Molecular Imprinting

Author : Karsten Haupt
Publisher : Springer Science & Business Media
ISBN 13 : 3642284205
Total Pages : 362 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Molecular Imprinting by : Karsten Haupt

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.

Unimolecular and Supramolecular Electronics II

Author : Robert M. Metzger
Publisher : Springer Science & Business Media
ISBN 13 : 3642273971
Total Pages : 283 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Unimolecular and Supramolecular Electronics II by : Robert M. Metzger

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

Unimolecular and Supramolecular Electronics I

Author : Robert M. Metzger
Publisher : Springer Science & Business Media
ISBN 13 : 3642272843
Total Pages : 317 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Unimolecular and Supramolecular Electronics I by : Robert M. Metzger

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.

Fluorous Chemistry

Author : István T. Horváth
Publisher : Springer Science & Business Media
ISBN 13 : 3642252338
Total Pages : 418 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Fluorous Chemistry by : István T. Horváth

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

Beauty in Chemistry

Author : David B. Amabilino
Publisher : Springer Science & Business Media
ISBN 13 : 3642283403
Total Pages : 180 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Beauty in Chemistry by : David B. Amabilino

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

Molecular Dynamics Simulation

Author : Giovanni Ciccotti
Publisher : MDPI
ISBN 13 : 3906980650
Total Pages : 627 pages
Book Rating : 4.9/5 (69 download)

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Book Synopsis Molecular Dynamics Simulation by : Giovanni Ciccotti

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

Constitutional Dynamic Chemistry

Author : Mihail Barboiu
Publisher : Springer Science & Business Media
ISBN 13 : 3642283446
Total Pages : 325 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Constitutional Dynamic Chemistry by : Mihail Barboiu

Download or read book Constitutional Dynamic Chemistry written by Mihail Barboiu and published by Springer Science & Business Media. This book was released on 2012-03-06 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: Constitutional Dynamic Chemistry: Bridge from Supramolecular Chemistry to Adaptive Chemistry, by Jean-Marie Lehn Multistate and Phase Change Selection in Constitutional Multivalent Systems, by Mihail Barboiu Dynamic Systemic Resolution, by Morakot Sakulsombat, Yan Zhang and Olof Ramström Dynamic Combinatorial Self-Replicating Systems, by Emilie Moulin and Nicolas Giuseppone DCC in the Development of Nucleic Acid Targeted and Nucleic Acid Inspired Structures, by Benjamin L. Miller Dynamic Nanoplatforms in Biosensor and Membrane Constitutional Systems, by Eugene Mahon, Teodor Aastrup und Mihail Barboiu Dynamic Assembly of Block-Copolymers, by D. Quémener, A. Deratani und S. Lecommandoux Dynamic Chemistry of Anion Recognition, by Radu Custelcean Supramolecular Naphthalenediimide Nanotubes, by Nandhini Ponnuswamy, Artur R. Stefankiewicz, Jeremy K. M. Sanders und G. Dan Pantoş Synthetic Molecular Machines and Polymer/Monomer Size Switches that Operate Through Dynamic and Non-Dynamic Covalent Changes, by Adrian-Mihail Stadler und Juan Ramírez Reversible Covalent Chemistries Compatible with the Principles of Constitutional Dynamic Chemistry: New Reactions to Create More Diversity, by Kamel Meguellati und Sylvain Ladame.

Chemistry of Nanocontainers

Author : Markus Albrecht
Publisher : Springer Science & Business Media
ISBN 13 : 3642280595
Total Pages : 183 pages
Book Rating : 4.6/5 (422 download)

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Book Synopsis Chemistry of Nanocontainers by : Markus Albrecht

Download or read book Chemistry of Nanocontainers written by Markus Albrecht and published by Springer Science & Business Media. This book was released on 2012-02-06 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Cages and Capsules with Functionalized Inner Surfaces, by Stefan Kubik. Drug Delivery by Water-Soluble Organ metallic Cages, by Bruno Therrien. Reversibly Expanded Encapsulation Complexes, by Dariush Ajami und Julius Rebek. Container Molecules Based on Imine Type Ligands, by A. Carina Schulze und Iris M. Oppel. Molecular Capsules Derived from Resorcin[4]arenes by Metal-Coordination, by Tobias Schröder, Satya Narayan Sahu und Jochen Mattay. Coronates, Spherical Containers, Bowl-Shaped Surfaces, Porous 1D-, 2D-, 3D-Metallo-Coordination Polymers, and Metallodendrimers, by Rolf W. Saalfrank und Andreas Scheurer.