Search Results - "Diedenhofen, M."

Predicting the Critical Micelle Concentrations of Aqueous Solutions of Ionic Liquids and Other Ionic Surfactants by Preiss, U., Jungnickel, C., Thöming, J., Krossing, Ingo, Łuczak, J., Diedenhofen, M., Klamt, A.

“…Some ionic liquids (ILs) are structurally analogous to surfactants, especially those that consist of a combination of organic and inorganic ions. The critical…”
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions by Cho, C.-W., Ranke, J., Arning, J., Thöming, J., Preiss, U., Jungnickel, C., Diedenhofen, M., Krossing, I., Stolte, S.

“…In this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC 50 ]) of ionic liquids (ILs)…”
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MR angiographic investigation of transient focal cerebral ischemia in rat by Besselmann, M., Liu, M., Diedenhofen, M., Franke, C., Hoehn, M.

“…Contrast agent free time‐of‐flight magnetic resonance angiography (TOF‐MRA) was applied to the intraluminal thread occlusion model of experimental stroke in…”
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Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS) by Sinnecker, Sebastian, Rajendran, Arivazhagan, Klamt, Andreas, Diedenhofen, Michael, Neese, Frank

“…The conductor-like screening model (COSMO) was used to investigate the solvent influence on electronic g-values of organic radicals. The previously studied…”
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Complement C3a treatment accelerates recovery after stroke via modulation of astrocyte reactivity and cortical connectivity by Stokowska, Anna, Aswendt, Markus, Zucha, Daniel, Lohmann, Stephanie, Wieters, Frederique, Morán Suarez, Javier, Atkins, Alison L, Li, YiXian, Miteva, Maria, Lewin, Julia, Wiedermann, Dirk, Diedenhofen, Michael, Torinsson Naluai, Åsa, Abaffy, Pavel, Valihrach, Lukas, Kubista, Mikael, Hoehn, Mathias, Pekny, Milos, Pekna, Marcela

“…Despite advances in acute care, ischemic stroke remains a major cause of long-term disability. Approaches targeting both neuronal and glial responses are…”
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First Principles Calculations of Aqueous pK a Values for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pK a Scale by Klamt, Andreas, Eckert, Frank, Diedenhofen, Michael, Beck, Michael E

“…The COSMO−RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for more…”
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Prediction or partition coefficients and activity coefficients of two branched compounds using COSMOtherm by Klamt, A, Eckert, F, Diedenhofen, M

“…As our entry for the 5th industrial fluid property simulation challenge, the COSMO-RS method in its COSMOtherm implementation has been used to predict the…”
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Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS by Diedenhofen, Michael, Eckert, Frank, Klamt, Andreas

“…COSMO-RS, a general and fast method for the prediction of thermophysical data of liquids, is used for the calculation of activity coefficients at infinite…”
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Turning a Transition State into a Minimum-The Nature of the Bonding in Diplumbylene Compounds RPbPbR (R=H, Ar) by Chen, Yu, Hartmann, Michael, Diedenhofen, Michael, Frenking, Gernot

“…Quantum‐chemical calculations at the B3LYP level show that the bulky ligands Ar*=2,6‐Ph2C6H3 in Ar*PbPbAr* yield the trans‐bent equilibrium structure shown as…”
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Prediction of soil sorption coefficients with a conductor-like screening model for real solvents by Klamt, Andreas, Eckert, Frank, Diedenhofen, Michael

“…Using a general theory for partition coefficients based on a quantum chemically derived conductor‐like screening model for real solvents σ‐moment descriptors,…”
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PREDICTION OF SOIL SORPTION COEFFICIENTS WITH A CONDUCTOR-LIKE SCREENING MODEL FOR REAL SOLVENTS by Klamt, Andreas, Eckert, Frank, Diedenhofen, Michael

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Use of Surface Charges from DFT Calculations To Predict Intestinal Absorption by Jones, Ron, Connolly, Paul C, Klamt, Andreas, Diedenhofen, Michael

“…A model for prediction of percent intestinal absorption (%Abs) of neutral molecules was developed based upon surface charges of the molecule calculated by…”
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Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD) by Monte, Silmar Andrade do, Müller, Thomas, Dallos, Michal, Lischka, Hans, Diedenhofen, Michael, Klamt, Andreas

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Magnetic Resonance Angiography of Thromboembolic Stroke in Rats: Indicator of Recanalization Probability and Tissue Survival After Recombinant Tissue Plasminogen Activator Treatment by Hilger, Thomas, Niessen, Frank, Diedenhofen, Michael, Hossmann, Konstantin-Alexander, Hoehn, Mathias

“…Magnetic resonance angiography (MRA) was performed in a thromboembolic stroke model of the rat to characterize intracranial vessel occlusion patterns and to…”
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Tetracyclo[3.1.0.0(1.3).0(3.5)]hexane: a new C 6 H 6 isomer with an unusual bonding situation by Diedenhofen, M., Jonas, V., Frenking, G.

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