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Accurate prediction of basicity in aqueous solution with COSMO-RS.

, и . J. Comput. Chem., 27 (1): 11-19 (2006)

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Frank Eckert

Frank Eckert

Alexander Frank Eckert

Frank-Reiner Eckert

Jens Eckert

 

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Ab initio geometry optimization for large molecules., , и . J. Comput. Chem., 18 (12): 1473-1483 (1997)COSMO-RS: A novel view to physiological solvation and partition questions., , и . J. Comput. Aided Mol. Des., 15 (4): 355-365 (2001)Prediction of aqueous solubility of drugs and pesticides with COSMO-RS., , , , и . J. Comput. Chem., 23 (2): 275-281 (2002)A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt., , , , и . Journal of Chemical Information and Computer Sciences, 42 (6): 1320-1331 (2002)Accurate prediction of basicity in aqueous solution with COSMO-RS., и . J. Comput. Chem., 27 (1): 11-19 (2006)Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set., , , и . J. Comput. Aided Mol. Des., 30 (11): 959-967 (2016)Prediction of acidity in acetonitrile solution with COSMO-RS., , , , , и . J. Comput. Chem., 30 (5): 799-810 (2009)COSMO-RS a novel and efficient method for the a priori prediction of thermophysical data of liquids, и . Fluid Phase Equilibria, (2000)COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge., , и . J. Comput. Aided Mol. Des., 37 (8): 395-405 (августа 2023)