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

Table of Contents
590 | PDF | Table of Contents
Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes
M. Meuwly
592 | Online Article | Scientific Articles, Open Access
Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory
P. Bacle, A. P. Seitsonen, M. Iannuzzi, J. Hutter*
596 | Online Article | Scientific Articles, Open Access
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*
602 | Online Article | Scientific Articles, Open Access
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*
609 | Online Article | Scientific Articles, Open Access
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*
615 | Online Article | Scientific Articles, Open Access
Crossing the Boundaries within Computational Chemistry: From Molecular Dynamics to Cheminformatics and back
S. Riniker
620 | Online Article | Scientific Articles, Open Access
“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
624 | Online Article | Scientific Articles, Open Access
Predicting the Genes Regulated by MicroRNAs via Binding Sites in the 3' Untranslated and Coding Regions
J. Vanícˇ ek
629 | Online Article | Scientific Articles, Open Access
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
633 | Online Article | Scientific Articles, Open Access
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*
642 | Online Article | Scientific Articles, Open Access
Coping with Polypharmacology by Computational Medicinal Chemistry
G. Schneider*, D. Reker, T. Rodrigues, P. Schneider
648 | Online Article | Scientific Articles, Open Access
Swiss Science Concentrates, 2014/09
664 | PDF | Column: Swiss Science Concentrates
Non-aqueous Capillary Electrophoresis for the Analysis of Pharmaceutical Acidic Compounds Using Negative ESI-MS
G. Bonvin, J. Schappler, S. Rudaz*
665 | PDF | Column: Highlights of Analytical Sciences in Switzerland
Mechanically Triggered Responses of Metallosupramolecular Polymers
Y. C. Simon, G, L. Fiore, Ch. Weder*
666 | PDF | Column: Polymer and Colloid Highlights
Society News and Announcements
667 | PDF | News & Events
News, Conferences in Switzerland, Lectures
669 | PDF | News & Events
EuCheMS Newsletter, September 2014
671 | PDF | News & Events
Impressum
675 | PDF | Impressum
Products, Services and News from Companies
676 | PDF | Chimia Report