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Computational Chemistry in Switzerland

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Editorial	589	Prof. Dr. Clémence Corminboeuf, Prof. Dr. Markus Reiher
Contents	590	Table of Contents
	592	Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes M. Meuwly
	596	Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory P. Bacle, A. P. Seitsonen, M. Iannuzzi, J. Hutter*
	602	Quantum Mechanical Treatment of Variable Molecular Composition: From ‘Alchemical’ Changes of State Functions to Rational Compound Design K. Y. S. Chang, O. A. von Lilienfeld*
	609	Non-uniform Continuum Model for Solvated Species Based on Frozen-Density Embedding Theory: The Study Case of Solvatochromism of Coumarin 153 S. V. Shedge, X. Zhou, T. A. Wesolowski*
	615	Mechanisms of Ligand–Protein Interaction in Sec-14-like Transporters Investigated by Computer Simulations R. E. Helbling, C. Lamprakis, W. Aeschimann, C. S. Bolze, A. Stocker, M. Cascella
	620	Crossing the Boundaries within Computational Chemistry: From Molecular Dynamics to Cheminformatics and back S. Riniker
	624	“Why and How it Works”: The Development of Hypervalent Iodine Reagents as an Illustration for the Collaboration of Chemical Synthesis with Modeling and Simulation H. P. Lüthi*, A. Togni
	629	Predicting the Genes Regulated by MicroRNAs via Binding Sites in the 3' Untranslated and Coding Regions J. Vaníček
	633	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) C. Daul
	642	Lessons from Nature: Computational Design of Biomimetic Compounds and Processes E. Bozkurt, N. Ashari, N. Browning, E. Brunk, P. Campomanes, M. A. S. Perez, U. Rothlisberger*
	648	Coping with Polypharmacology by Computational Medicinal Chemistry G. Schneider*, D. Reker, T. Rodrigues, P. Schneider
	654	Review Chemicals Inducing Seed Germination and Early Seedling Development E. Villedieu-Percheron, M. Lachia, P. M. J. Jung, C. Screpanti, R. Fonné-P ster, S. Wendeborn, D. Zurwerra, A. De Mesmaeker*
Columns	664	Swiss Science Concentrates, 2014/09
	665	Non-aqueous Capillary Electrophoresis for the Analysis of Pharmaceutical Acidic Compounds Using Negative ESI-MS
	666	Mechanically Triggered Responses of Metallosupramolecular Polymers
SCG/SCS/SSC	667	Society News and Announcements
Information	669	News, Conferences in Switzerland, Lectures
Diverses	671	EuCheMS Newsletter, September 2014
Diverses	675	Impressum
CHIMIA-Report	676	Products, Services and News from Companies

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CHIMIA, Vol. 68, Issue 09/2014: Computational Chemistry in Switzerland

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