-
1
-
-
33751157086
-
Conductor-like screening model for real solvents-A new approach to the quantitative calculation of solvation phenomena
-
Klamt A. Conductor-like screening model for real solvents-a new approach to the quantitative calculation of solvation phenomena. J Phys Chem. 1995;99:2224-2235.
-
(1995)
J Phys Chem.
, vol.99
, pp. 2224-2235
-
-
Klamt, A.1
-
2
-
-
0034725477
-
COSMO-RS: A novel and efficient method for the a priori prediction of thermophysical data of liquids
-
Klamt A, Eckert F. COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids. Fluid Phase Equilibr. 2000;172:43-72.
-
(2000)
Fluid Phase Equilibr.
, vol.172
, pp. 43-72
-
-
Klamt, A.1
Eckert, F.2
-
3
-
-
84961980743
-
COSMO-A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
-
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. 1993;2;799-805.
-
(1993)
J Chem Soc Perkin Trans.
, vol.2
, pp. 799-805
-
-
Klamt A1
Schüürmann, G.2
-
4
-
-
84961985847
-
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
-
Barone V, Cossi M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J Phys Chem A. 1998;102:1995-2001.
-
(1998)
J Phys Chem A
, vol.102
, pp. 1995-2001
-
-
Barone, V.1
Cossi, M.2
-
5
-
-
84961974166
-
A new method for incorporating solvent effect into the classical, ab-initio molecular-orbital and densityfunctional theory frameworks for arbitrary shape cavity
-
Truong TN, Stefanovich EV. A new method for incorporating solvent effect into the classical, ab-initio molecular-orbital and densityfunctional theory frameworks for arbitrary shape cavity. Chem Phys Lett. 1995;240:253-260.
-
(1995)
Chem Phys Lett.
, vol.240
, pp. 253-260
-
-
Truong, T.N.1
Stefanovich, E.V.2
-
6
-
-
0034656445
-
COSMO implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
-
Schafer A, Klamt A, Sattel D, Lohrenz JCW, Eckert F. COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems. Phys Chem Chem Phys. 2000;2:2187-2193.
-
(2000)
Phys Chem Chem Phys.
, vol.2
, pp. 2187-2193
-
-
Schafer, A.1
Klamt, A.2
Sattel, D.3
Lohrenz, J.C.W.4
Eckert, F.5
-
7
-
-
0037028932
-
A priori phase equilibrium prediction from a segment contribution solvation model
-
Lin ST, Sandler SI. A priori phase equilibrium prediction from a segment contribution solvation model. Ind Eng Chem Res. 2002;41:899-913.
-
(2002)
Ind Eng Chem Res.
, vol.41
, pp. 899-913
-
-
Lin, S.T.1
Sandler, S.I.2
-
8
-
-
14344264157
-
Performance of a conductor-like screening model for real solvents model in comparison to classical group contribution methods
-
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 Res. 2005;44:1610-1624.
-
(2005)
Ind Eng Chem Res.
, vol.44
, pp. 1610-1624
-
-
Grensemann, H.1
Gmehling, J.2
-
9
-
-
33745629602
-
Sigma-profile database for using COSMO-based thermodynamic methods
-
Mullins E, Oldland R, Liu YA, Wang S, Sandler SI, Chen CC, Zwolak M, Seavey KC. Sigma-profile database for using COSMO-based thermodynamic methods. Ind Eng Chem Res. 2006;45:4389-4415.
-
(2006)
Ind Eng Chem Res.
, vol.45
, pp. 4389-4415
-
-
Mullins, E.1
Oldland, R.2
Liu, Y.A.3
Wang, S.4
Sandler, S.I.5
Chen, C.C.6
Zwolak, M.7
Seavey, K.C.8
-
10
-
-
37749044463
-
Group contribution prediction of surface charge density profiles for COSMO-RS(OI)
-
Mu TC, Rarey J, Gmehling J. Group contribution prediction of surface charge density profiles for COSMO-RS(OI). AIChE J. 2007;53:3231-3240.
-
(2007)
AIChE J.
, vol.53
, pp. 3231-3240
-
-
Mu, T.C.1
Rarey, J.2
Gmehling, J.3
-
11
-
-
70349332565
-
-
GmbH, Oldenburg Germany, HYPERLINK
-
DortmundData Bank and DDB Software Package, DDBST GmbH, Oldenburg, Germany, 2008 (HYPERLINK "http://www.ddbst.de").
-
(2008)
DortmundData Bank and DDB Software Package
-
-
-
12
-
-
0038626673
-
-
Revision C.02, Gaussian: Wallingford, CT
-
Frisch MJ, Trucks GW TG, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Jr Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. Gaussian 03, Revision C.02, Gaussian: Wallingford, CT, 2004.
-
(2004)
Gaussian 03
-
-
Frisch, M.J.1
Trucks, G.W.T.G.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, J.A.7
Vreven Jr., T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
13
-
-
35348954228
-
Performance of COSMO-RS with sigma profiles from different model chemistries
-
Mu TC, Rarey J, Gmehling J. Performance of COSMO-RS with sigma profiles from different model chemistries. Ind Eng Chem Res. 2007;46:6612-6629.
-
(2007)
Ind Eng Chem Res.
, vol.46
, pp. 6612-6629
-
-
Mu, T.C.1
Rarey, J.2
Gmehling, J.3
-
14
-
-
0016572380
-
Group contribution estimation of activity coeficients in nonideal liquid mixtures
-
Fredenslund A, Jones RL, Prausnitz JM. Group contribution estimation of activity coeficients in nonideal liquid mixtures. AIChE J. 1975;21:1086-1098.
-
(1975)
AIChE J.
, vol.21
, pp. 1086-1098
-
-
Fredenslund, A.1
Jones, R.L.2
Prausnitz, J.M.3
-
16
-
-
0027133251
-
A modified UNIFAC model. 2. Present parameter matrix and results for different thermodynamic properties
-
Gmehling J, Li JD, Schiller M. A modified UNIFAC model. 2. Present parameter matrix and results for different thermodynamic properties. Ind Eng Chem Res. 1993;32:178-193.
-
(1993)
Ind Eng Chem Res.
, vol.32
, pp. 178-193
-
-
Gmehling, J.1
Li, J.D.2
Schiller, M.3
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