Proceedings of the COSMO-RS Symposium 31 March & 1 April 2009, Leverkusen Germany
Most of the authors have provided copies of their presentations (see list below) which are now available on request. If you attended this symposium, you may login directly with your password to download the presentations. If you did not attend the symposium and would like copies of any of the listed presentations, please contact the author(s) directly, or Email your request to cosmo@cacheresearch.com
ORAL PRESENTATIONS:
The role of COSMO-RS for Chemical Engineering Thermodynamics
Prof. Wolfgang Arlt / TVT, University of Erlangen
10+ years of experience with COSMO(-RS) at BASF
Dr. Ansgar Schäfer, Dr. Manfred Heilig / BASF, Ludwigshafen
In search of reliable conformations for COSMO-RS calculations of phase equilibria
Dr. Liudmila Mokrushina, Peyman Yamin, Prof. Wolfgang Arlt / TVT, University of Erlangen; Prof. Irina Smirnova / Technical University Hamburg-Harburg;
Moderately Expensive Quantum-Chemical Methods beyond DFT and MP2
Prof. Frank Neese / University of Bonn
Solvent and dispersion effects in small to large organic systems
Prof. Kim Baldridge / University of Zürich
Theoretical screening of solvents with COSMO-RS: applications to CO2 sequestration and stable energetic materials
Dr. Amitesh Maiti / Lawrence Livermore National Lab., USA
Application of COSMO-RS in the design and characterization of ionic liquid-mediated enzymatic reactions
Prof. Zheng Guo, Prof. Xuebing Xu / University of Aarhus, Denmark
Prediction of Key Physical Properties of Ionic Liquids using COSMO RS
Prof. Ingo Krossing / University of Freiburg
On the importance and treatment of conformations in COSMO-RS
Dr. Arnim Hellweg / COSMOlogic
pKa Prediction with COSMO-RS: Successes and Problems
Dr. Frank Eckert / COSMOlogic
COSMOmic: A versatile tool for the simulation of molecules in micelles and biomembranes
Dr. Uwe Huniar / COSMOlogic
Properties predicted by COSMO-RS-based QSAR
Dr. Karin Wichmann / COSMOlogic
COSMO-RS Parameterizations on alternative quantum chemical levels
Dr. Michael Diedenhofen / COSMOlogic
COSMO-RS - A Major Contribution to the A Priori Prediction of Thermodynamic Properties in Industrial Chemistry
PD. Dr. Robert Franke / Evonik, Marl,Germany
Structure-Property Maps based on Sigma-Profiles by COSMO-RS
Prof. Jose Palomar, Dr. Santiago Torrecilla, Prof. Víctor Ferro, Jesús Lemus, Prof. Francisco Rodríguez / Univ. Autonoma Madrid, Spain
COSMO-RS and process simulation: from physical properties to environmental impact
Prof. Maurizio Fermeglia and Dr. Sabrina Pricl / DICAMP - University of Trieste, Italy
The contributions of COSMO-RS to environmental-chemistry problems
PD Dr. Kai-Uwe Goss / UFZ Helmholtz Centre for Environmental Research, Leipzig
COSMO-RS in biocatalysis: thermodynamic equilibrium and enzyme selectivity
Dr. Paolo Braiuca / Dept. Pharmaceutical Sciences, University of Trieste, Italy
COSMO-RS applications in Pharmaceutical science
Dr. Yuriy Abramov, Dr. Jason Mustakis, Dr. David am Ende / Pfizer, Groton, USA
Applications of COSMO-RS in Crop Science Research
Dr. Michael Beck / BayerCropscience, Monheim, Germany
COSMOtherm: The ideal solvent toolbox?
Dr. Rob Geertman / ScheringPlough
Using COSMOtherm in high-throughput polymorph screening of pharmaceuticals
Dr. Menno Deij / Avantium, Amsterdam
COSMO-RS & COSMOsim - Valuable Tools for Drug Discovery
Dr. Michael Thormann / Origenis GmbH, Munich
Use of COSMOtherm in Modeling Consumer Product Compositions
Dr. Pierre Verstraete, Dr. Bruce Murch / Procter & Gamble, Brussels and Cincinnati
Calculation of partition coefficients in colloidal systems (micelles and liposomes) with COSMO-RS.
Prof. Irina Smirnova / Technical University Hamburg-Harburg; Dr. L.Mokrushina, S.Wille, Prof.W.Arlt/ TVT, University Erlangen-Nürnberg
Solvents, Hydrotropes and Ions - a Challenge for COSMO-RS
Prof. Werner Kunz / University of Regensburg
A computational approach to solvent selection for biphasic reaction systems
Martina Peters, Dr. Antje C. Spiess, Dr. Lasse Greiner, Prof. Walter Leitner / Inst. for Tech. and Macromol. Chem. and Inst. of Biomolec. Eng., RWTH Aachen, Germany.
Development of a COSMO-RS based QSPR model to predict the lubricity of fuel components
Kai Leonhard, Kai Masuch, Arshia Fatemi, Alexander Wohlers and Prof. Hubertus Murrenhof / RWTH Aachen
COSMO-RS calculations for molecules and surfaces based on DMol3
Dr. Bernard Delley / Debye-Scherrer-Inst., Swiss
POSTERS:
Removal of Ionic Liquids by Adsorption using COSMO-RS predictions to select appropiate adsorbents.
Prof. Jose Palomar, Jesús Lemus, Prof. Miguel Angel Gilarranz, Prof. Juan Jose Rodríguez / Univ. Autonoma Madrid, Spain
Group Contribution Lattice Fluid Equation of State and COSMO-RS
Alexander Breitholz / TVT, University of Erlangen
QSPR estimation of Hansen solubility parameters using COSMO-RS screening charge density moments
Anett Kondor, Prof. Andras Dallos / University of Pannonia
Modeling of Evaporation of Droplets of Multicomponent Liquid Mixtures using COSMO-RS
Gabor Járvás, Prof. Andras Dallos / University of Pannonia
Computation of Accurate Redox Potentials for Fe, Mn and Ni Model Complexes
Artur Galstyan, Prof. Ernst-Walter Knapp / Freie Universität Berlin
Biomedical electron transfer agents in solution
James Hart, Ray Lui, Prof. Andrew Cooksy / San Diego State Univ.
Solvent Effects in Reactions of Tryptophylquinone
Belynda Sanders, James Hart, Chris Estela, Ray Lui, Prof. Andrew Cooksy / San Diego State Univ.
Solvent system selection in countercurrent chromatography using COSMO-RS
Elisabeth Hopmann, Dr. Mirjana Minceva, Prof. Wolfgang Arlt / TVT, University of Erlangen
Predictions of Liquid-Liquid Equilibria of Multi-Component Systems with COSMO-RS Theory
Dr. Hirotaka Ikeda / Ryoka Systems Inc.
Usage of COSMotherm in Japan
Dr. Hirotaka Ikeda / Ryoka Systems Inc.
A Comparison of Mixing Rules for the Combination of COSMO-RS with the Peng--Robinson Equation of State
Dr. Kai Leonhard and Jan Veverka / RWTH Aachen
CSIM: Combination of COSMO-RS and MC simulations to take shape-interaction coupling effects into account
Stefan Kesselheim, Morris Wolff and Dr. Kai Leonhard / RWTH Aachen
Antixoidant Properties of Flavour molecules
Dr. Lindsey Munro / Manchester Metropolitan University
Crystallization Process Development: From Molecules to Crystallizers
Dr. Lionel O'Young / CWB Tech, Pomona, CA, USA
Prediction of partition coefficients in micellar systems in presence of inorganic and organic electrolytes using COSMO-RS
Susanne Wille, Dr. Liudmila Mokrushina, Prof. Irina Smirnova, Prof. Wolfgang Arlt / TVT, University of Erlangen, and Technical University Hamburg-Harburg
Partition coefficients of macrocyclic crown ether in water-organic biphasic system: A DFT/COSMO-RS studies
Dr. Sheik Musharraf / BARC, Mumbay
Solvent selection for pharmaceuticals
Dr. Jun-Wei Shen / Mitsubishi Chemicals, Yokohama, Japan
Probing the influence of COSMO-RS vs. Cosmo on calculated
Dr. Randolf Köhn / University of Bath, UK
Application of COSMO-RS Type Models to the Prediction of Excess Enthalpies
Dr. Dana Constantinescu / University of Oldenburg
TURBOMOLE applied to nanotechnology: molecular electronics and beyond
Dr. Alexei Bagrets / Institut für Nanotechnologie, Forschungszentrum Karlsruhe
COSMO-RS in Solvent Screening for Removal of Nitrogen and Sulfur Compounds from Fuels
Dr. Saidu M. Waziri, Dr. Mohamed S. Elanany, and Dr. Esam Z. Hamad / Research and Development Center, Saudi Aramco, Saudi Arabia / Center for Refining & Petrochemicals, King Fahd University of Petroleum & Minerals, Saudi Arabia
Denitrification studies on diesel oil using Ionic Liquids with COSMO-RS
A Ananth Praveen Kumar, Anantharaj R, Dr. Tamal Banerjee / Indian Institute of Technology Guwahati, Guwahati 781039, India
Prediction of the partitioning coefficient in liquid chromatography using COSMO-RS
Martin Reithinger, Prof. Wolfgang Arlt / TVT, University of Erlangen
The In Silico Prediction of Melting Points of Ionic Liquids
Ingo Krossing, S. Verevkin, C. Friedrich, Ulrich Preiss, Safak Bulut / Institut für Anorganische und Analytische Chemie, Universität Freiburg
In Silico Prediction of Molecular Volumes and the central role of V_m
Safak Bulut, Ulrich Preiss, Philipp Eiden, John Slattery, Mara Bürchner and Ingo Krossing / Institut für Anorganische und Analytische Chemie, Universität Freiburg
