Vol. 68 No. 9 (2014): Computational Chemistry in Switzerland

Editorial

• Editorial

  Clémence Corminboeuf, Markus Reiher

  589

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Scientific Articles

• Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes

  Markus Meuwly

  592

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• Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory

  Pauline Bacle, Ari Paavo Seitsonen, Marcella Iannuzzi, Jürg Hutter

  596

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• Quantum Mechanical Treatment of Variable Molecular Composition: From 'Alchemical' Changes of State Functions to Rational Compound Design

  K. Y. Samuel Chang, O. Anatole von Lilienfeld

  602

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• Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153

  Sapana V. Shedge, Xiuwen Zhou, Tomasz A. Wesolowski

  609

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• Mechanisms of Ligand–Protein Interaction in Sec-14-like Transporters Investigated by Computer Simulations

  Rachel E. Helbling, Christos Lamprakis, Walter Aeschimann, Cristin S. Bolze, Achim Stocker, Michele Cascella

  615

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• Crossing the Boundaries within Computational Chemistry: From Molecular Dynamics to Cheminformatics and back

  Sereina Riniker

  620

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• “Why and How it Works”: The Development of Hypervalent Iodine Reagents as an Illustration for the Collaboration of Chemical Synthesis with Modeling and Simulation

  Hans Peter Lüthi, Antonio Togni

  624

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• Predicting the Genes Regulated by MicroRNAs via Binding Sites in the 3' Untranslated and Coding Regions

  Jiří Vaníček

  629

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• Non-empirical Prediction of the Photophysical and Magnetic Properties of Systems with Open d- and f-Shells Based on Combined Ligand Field and Density Functional Theory (LFDFT)

  Claude Daul

  633

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• Lessons from Nature: Computational Design of Biomimetic Compounds and Processes

  Esra Bozkurt, Negar Ashari, Nicholas Browning, Elizabeth Brunk, Pablo Campomanesa, Marta A. S. Perez, Ursula Rothlisberger

  642

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• Coping with Polypharmacology by Computational Medicinal Chemistry

  Gisbert Schneider, Daniel Reker, Tiago Rodrigues, Petra Schneider

  648

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• Chemicals Inducing Seed Germination and Early Seedling Development

  Emmanuelle Villedieu-Percheron, Mathilde Lachia, Pierre M. J. Jung, Claudio Screpanti, Raymonde Fonné-Pfister, Sebastian Wendeborn, Didier Zurwerra, Alain De Mesmaeker

  654

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Columns, Conference Reports

• Swiss Science Concentrates

  Christophe Daeppen, Valentin Köhler, Raphael Reuter, Mariana Spulber, Adrian von der Höh, Thomas R. Ward

  664

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• Non-aqueous Capillary Electrophoresis for the Analysis of Pharmaceutical Acidic Compounds Using Negative ESI-MS Highlights of Analytical Chemistry in Switzerland

  Grégoire Bonvin, Julie Schappler, Serge Rudaz

  665

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• Mechanically Triggered Responses of Metallosupramolecular Polymers Polymer and Colloid Highlights

  Yoan C. Simon, Gina L. Fiore, Christoph Weder

  666

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Community News

• Society News and Announcements

  667

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Events

• News, Conferences in Switzerland, Lectures

  669

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• Impressum

  675

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• EuCheMS Newsletter, September 2014

  671

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CHIMIA Report/Company News

• CHIMIA Report Companies present themselves and their products

  676A

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