References
1 Klamt, A,Schüürmann, G.COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient.J Chem Soc Perkin Trans 21993,799–805.
2 Stewart, JJP,MOPAC—a general molecular orbital program. Quantum Chemical Program Exchange (QCPE), 1993, No. 455.
3 Karelson, MM,Katritzky, AR,Szafran, M,Zerner, MC.Quantitative predictions of tautomeric equilibria for 2‐, 3‐, and 4‐substituted pyridines in both the gas phase and aqueous solution: combination of AM1 with reaction field theory.J Org Chem1989,54:6030–6034.
4 Miertus, S,Scrocco, E.Tomasi electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects.J Chem Phys1981,55:117–129.
5 Tomasi, P,Mennucci, B,Cammi, R.Quantum mechanical continuum solvation models.Chem Rev2005,105:2999–3094.
6 Barone, V,Cossi, M.Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model.J Phys Chem A1998,102:1995–2001.
7 Cossi, M,Rega, N,Scalmani, G,Barone, V.Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model.J Comput Chem2003,24:669–681.
8 Klamt, A.Conductor‐like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena.J Phys Chem1995,99:2224–2235.
9 Sinnecker, S,Rajendran, A,Klamt, A,Diedenhofen, M,Neese, F.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).J Phys Chem A2006,110:2235–2245.
10 Klamt, A,Jonas, V.Treatment of the outlying charge in continuum solvation models.J Chem Phys1996,105:9972–9981.
11 Cances, E,Mennucci B,,Tomasi, J.A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics.J Chem Phys1997,107:3032–3041.
12 Cossi, M,Scalmani, G,Rega, N,Barone, V.New developments in the polarizable continuum model for quantummechanical and classical calculations on molecules in solution.J Chem Phys1997,117:43–54.
13 Chipman, D.Reaction field treatment of charge penetration.J Chem Phys2000,112:5558–5565.
14 Bondi, A.van der Waals volumes and radii.J Phys Chem1964,68:441–451.
15 Klamt, A,Jonas, V,Bürger, T,Lohrenz, J.Refinement and parametrization of COSMO‐RS.J Phys Chem1998,102:5074–5085.
16 Klamt, A,Eckert, F.COSMO‐RS: a novel and efficient method for the priori prediction of thermophysical data of liquids.Fluid Phase Equilib2000,172:43–72.
17 Klamt, A.COSMO‐RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design.Amsterdam:
Elsevier;2005.
18 Klamt, A,Reinisch, J,Eckert, F. Private communication,2010.
19 Guggenheim, EA.Mixtures.Oxford:
Oxford University Press;1952.
20 Abrams, DS,Prausnitz, JM.Statistical thermodynamics of liquid mixtures: a new expression for the excess Gibbs energy of partly or completely miscible systems.AIChE J1975,21:116–128.
21 Clausen, I.%22Experimentelle und theoretische Analyse der Anwendbarkeit von COSMO‐RS für Verteilungskoeffizienten. PhD Thesis%22.Berlin:
Technical University of Berlin;2000.
22 Clausen, I,Arlt, W.A priori‐Berechnung von Phasengleichgewichten für die thermische Verfahrenstechnik mit COSMO‐RS.Chem Ing Tech2000,72:727–733.
23 Franke, R,Krissmann, J,Janowsky, R.What can the process engineer expect of COSMO‐RS?Chem Ing Tech2002, 74: 85–89.
24 Klamt, A,Arlt, W,Eckert, F.COSMO‐RS: an alternative to simulation for calculating thermodynamic properties of liquid mixtures annual reviews of chemical and biomolecular engineering2010, 1:101–122.
25 Marsh, KN,Deev, A,Wu, ACT,Tran, E,Klamt, A.Room temperature ionic liquids as replacements for conventional solvents—a review Kor.J Chem Eng2002, 19:357–362.
26 Diedenhofen, M,Eckert, F,Klamt, A.prediction of infinite dilution activity coefficients of organic compounds in ionic liquids using COSMO‐RS.J Chem Eng Data2002,48:475–479.
27 Klamt, A,Smith, BJ.%22Challenge of drug solubility prediction%22. In:Mannhold, R, ed.Molecular Drug Properties—Measurement and Prediction.Weinheim: John
Wiley %26 Sons;2008,283–311.
28 Wichmann, K,Klamt, A.%22Drug solubility and reaction thermodynamics%22. Inam Ende, DJ, ed.Chemical Engineering in the Pharmaceutical Industry: R%26D to Manufacturing.New York:
John Wiley %26 Sons;2010.457–476.
29 Niederer, C,Goss, KU.Quantum chemical modeling of humic acid/air equilibrium partitioning of organic vapors.Environ Sci Technol2007,41:3646–3652.
30 Goss, KU,Arp, HPH.Ambient gas/particle partitioning. 3. estimating partition coefficients of apolar, polar, and ionizable organic compounds by their molecular structure.Environ Sci Technol2009,43:1923–1929.
31 Sonnenberg, S,Finke, A,Klamt, A,Lohrenz, J,Bürger, T,Matthiesen, S.2001. Selection method for odorants. US6741954.
32 Lin, ST,Sandler, SI.A priori phase equilibrium prediction from a segment contribution solvation model.Ind Eng Chem Res2002,41:899–913.
33 Grensemann, H,Gmehling, J.Performance of a conductor‐like screening model for real solvents model in comparison to classical group contribution methods.Ind Eng Chem Res2005,44:1610–1624.
34 Banerjee, T,Singh, MK,Khanna, A.Prediction of binary vle for imidazolium based ionic liquid systems using COSMO‐RS.Ind Eng Chem Res2006, 45:3207–3219.
35 Pye, CC,Ziegler, T,van Lenthe, E,Louwen, JN.An implementation of the conductor‐like screening model of solvation within the Amsterdam density functional package Part II. COSMO for real solvents can.J Chem2009,87:790–797.
36 Eckert, F,Klamt, A.1999–2009.COSMOtherm software, COSMOlogic, Leverkusen, Germany.
37 Sandler, SI,Castier, M.Computational quantum mechanics: an underutilized tool in thermodynamics.Pure Appl Chem2007,79:1345–1359.
38 Klamt, A,Eckert, F,Diedenhofen, M,Beck, ME.First principles calculations of aqueous pKa values for organic and inorganic acids using COSMO‐RS reveal an inconsistency in the slope of the pKa.J Phys Chem A2003,107:9380–9386.
39 Eckert, F,Leito, I,Kaljurand, I,Kütt,, A,Klamt, A,Diedenhofen, M.Prediction of acidity in acetonitrile solution with COSMO‐RS.J Comput Chem2009,30:799–810.
40 Klamt, A,Huniar, U,Spycher, S,Keldenich, J.COSMOmic: a mechanistic approach to the calculation of membrane−water partition coefficients and internal distributions within membranes and micelles.J Phys Chem B2008,112:12148–12157.
41 Klamt, A,Mennucci, B,Tomasi, J,Barone, V,Curutchet, C,Orozco, M,Luque, FJ.On the performance of continuum solvation methods. A comment on “universal approaches to solvation modeling”.Acc Chem Res2009,42:489–492.
42 Klamt, A,Diedenhofen, M.Blind prediction test of free energies of hydration with COSMO‐RS.J Comput‐Aided Mol Des2009,24:357–360.
43 Sinnecker, S,Rajendran, A,Klamt, A,Diedenhofen, M,Neese, F.Calculation of solvent shifts on electronic g‐tensors with the conductor‐like screening model (COSMO) and its self‐consistent.J Phys Chem A2006,110:2235–2245.