-
1
-
-
84962405723
-
An application of the Miertus Scrocco-Tomassi solvation model in molecular mechanics and dynamics simulations
-
Varnek, A., Wipff, G., Glebov, A. S., Feil, D.: An application of the Miertus Scrocco-Tomassi solvation model in molecular mechanics and dynamics simulations. J. Comput. Chem. 16, 1 (1995).
-
(1995)
J. Comput. Chem
, vol.16
, pp. 1
-
-
Varnek, A.1
Wipff, G.2
Glebov, A.S.3
Feil, D.4
-
2
-
-
0033369063
-
Molecular modelling in solvent extraction: Ionophores in pure solutions and at the liquid/liquid interface
-
Varnek, A., Wipff, G.: Molecular modelling in solvent extraction: ionophores in pure solutions and at the liquid/liquid interface. Solv. Extr. Ion Exch. 17, 1493 (1999).
-
(1999)
Solv. Extr. Ion Exch
, vol.17
, pp. 1493
-
-
Varnek, A.1
Wipff, G.2
-
5
-
-
29144521676
-
Chemoinformatics: A new field with a long tradition
-
Gasteiger, J.: Chemoinformatics: a new field with a long tradition. Anal. Bioanal. Chem. 384, 57 (2006).
-
(2006)
Anal. Bioanal. Chem
, vol.384
, pp. 57
-
-
Gasteiger, J.1
-
7
-
-
34047091939
-
Approaches to predicting stability constants
-
Dimmock, P. W., Warwick, P., Robbins, R. A.: Approaches to predicting stability constants. Analyst 120, 2159 (1995).
-
(1995)
Analyst
, vol.120
, pp. 2159
-
-
Dimmock, P.W.1
Warwick, P.2
Robbins, R.A.3
-
8
-
-
0030887807
-
Approaches to predicting stability constants. A critical review
-
Hancock, R. D.: Approaches to predicting stability constants. A critical review. Analyst 122, 51R (1997).
-
(1997)
Analyst
, vol.122
-
-
Hancock, R.D.1
-
9
-
-
33845183577
-
Ligand design for selective complexation of metal ions in aqueous solution
-
Hancock, R. D., Martell, A. E.: Ligand design for selective complexation of metal ions in aqueous solution. Chem. Rev. 89, 1875 (1989).
-
(1989)
Chem. Rev
, vol.89
, pp. 1875
-
-
Hancock, R.D.1
Martell, A.E.2
-
10
-
-
15944382643
-
Dependence of the extraction ability of organic compounds on their structure
-
Rozen, A. M., Krupnov, B. V.: Dependence of the extraction ability of organic compounds on their structure. Russ. Chem. Rev. 65, 973 (1996).
-
(1996)
Russ. Chem. Rev
, vol.65
, pp. 973
-
-
Rozen, A.M.1
Krupnov, B.V.2
-
11
-
-
0000496544
-
Thermodynamics of complexation of lanthanides by benzoic and isophtalic acids
-
Choppin, G. R., Bertrand, P. A., Hasegawa, Y., Rizkella, E. N.: Thermodynamics of complexation of lanthanides by benzoic and isophtalic acids. Inorg. Chem. 21, 3722 (1982).
-
(1982)
Inorg. Chem
, vol.21
, pp. 3722
-
-
Choppin, G.R.1
Bertrand, P.A.2
Hasegawa, Y.3
Rizkella, E.N.4
-
12
-
-
0004486385
-
Thermodynamics of complexation of lanthanides by 3-fluoro-, 4-fluoro- and 3-nitrobenzoic acids
-
Choppin, G. R., Lajunan, L. H.: Thermodynamics of complexation of lanthanides by 3-fluoro-, 4-fluoro- and 3-nitrobenzoic acids. Inorg. Chem. 25, 3512 (1986).
-
(1986)
Inorg. Chem
, vol.25
, pp. 3512
-
-
Choppin, G.R.1
Lajunan, L.H.2
-
13
-
-
0010466040
-
Stability of metal ion unsubstituted and substituted monocarboxylate complexes in aqueous solutions
-
Filipovic, I., Tkalcec, M., Grabaric, B. S.: Stability of metal ion unsubstituted and substituted monocarboxylate complexes in aqueous solutions. Inorg. Chem. 29, 1092 (1990).
-
(1990)
Inorg. Chem
, vol.29
, pp. 1092
-
-
Filipovic, I.1
Tkalcec, M.2
Grabaric, B.S.3
-
14
-
-
0032979886
-
Molecular modeling study of uranyl nitrate extraction with monoamides. II. Molecular mechanics and lipophilicity calculations. Structure-activity relationships
-
Rabbe, C., Sella, C., Madic, C., Godard, A.: Molecular modeling study of uranyl nitrate extraction with monoamides. II. Molecular mechanics and lipophilicity calculations. Structure-activity relationships. Solv. Extr. Ion Exch. 17, 87 (1999).
-
(1999)
Solv. Extr. Ion Exch
, vol.17
, pp. 87
-
-
Rabbe, C.1
Sella, C.2
Madic, C.3
Godard, A.4
-
15
-
-
0027412977
-
Structure-activity relationships for hydroxyoxime metal extractants
-
Voelkel, A., Szymanowski, J.: Structure-activity relationships for hydroxyoxime metal extractants. J. Chem. Technol. Biotechnol. 56, 279 (1993).
-
(1993)
J. Chem. Technol. Biotechnol
, vol.56
, pp. 279
-
-
Voelkel, A.1
Szymanowski, J.2
-
16
-
-
0002670733
-
Molecular mechanics calculations and the metal ion selective extraction of lanthanoids
-
Comba, P., Gloe, K., Inoue, K., Krueger, T. Stephan, H., Yoshizuka, K.: Molecular mechanics calculations and the metal ion selective extraction of lanthanoids. Inorg. Chem. 37, 3310 (1998).
-
(1998)
Inorg. Chem
, vol.37
, pp. 3310
-
-
Comba, P.1
Gloe, K.2
Inoue, K.3
Krueger, T.4
Stephan, H.5
Yoshizuka, K.6
-
17
-
-
85010231417
-
Quantitative structure-property relationship of extraction equilibria of lanthanoid series using molecular mechanics calculations
-
Yoshizuka, K., Inoue, K., Comba, P.: Quantitative structure-property relationship of extraction equilibria of lanthanoid series using molecular mechanics calculations. Kagaku Kogaku Ronbunshu 26, 517 (2000).
-
(2000)
Kagaku Kogaku Ronbunshu
, vol.26
, pp. 517
-
-
Yoshizuka, K.1
Inoue, K.2
Comba, P.3
-
18
-
-
4043140704
-
In silico design of new uranyl extractants based on phosphoryl-containing podands: QSPR studies, generation and screening of virtual combinatorial library and experimental tests
-
Varnek, A., Fourches, D., Solov'ev, V. P., Baulin, V. E., Turanov, A. N., Karandashev, V. K., Fara, D., Katritzky, A. R.: In silico design of new uranyl extractants based on phosphoryl-containing podands: QSPR studies, generation and screening of virtual combinatorial library and experimental tests. J. Chem. Inf. Comput. Sci. 44, 1365 (2004).
-
(2004)
J. Chem. Inf. Comput. Sci
, vol.44
, pp. 1365
-
-
Varnek, A.1
Fourches, D.2
Solov'ev, V.P.3
Baulin, V.E.4
Turanov, A.N.5
Karandashev, V.K.6
Fara, D.7
Katritzky, A.R.8
-
19
-
-
0034781848
-
Towards an inforamation system on solvent extraction
-
Varnek, A., Wipff, G., Solov'ev, V. P.: Towards an inforamation system on solvent extraction. Solv. Extr. Ion. Exch. 19, 791 (2001).
-
(2001)
Solv. Extr. Ion. Exch
, vol.19
, pp. 791
-
-
Varnek, A.1
Wipff, G.2
Solov'ev, V.P.3
-
20
-
-
33847154222
-
QSPR modelling of the AmIII/EuIII separation factor: How far can we predict?
-
Varnek, A., Fourches, D., Sieffert, N., Solov'ev, V. P., Hill, C., Lecomte, M.: QSPR modelling of the AmIII/EuIII separation factor: how far can we predict? Solv. Extr. Ion. Exch. 25, 1 (2007).
-
(2007)
Solv. Extr. Ion. Exch
, vol.25
, pp. 1
-
-
Varnek, A.1
Fourches, D.2
Sieffert, N.3
Solov'ev, V.P.4
Hill, C.5
Lecomte, M.6
-
21
-
-
0036662509
-
Assessment of the macrocyclic effect for the complexation of crown-ethers with alkali cations using the substructural molecular fragments method
-
Varnek, A., Wipff ,G., Solov'ev, V. P., Solotnov, A. F.: Assessment of the macrocyclic effect for the complexation of crown-ethers with alkali cations using the substructural molecular fragments method. J. Chem. Inf. Comp. Sci. 42, 812 (2002).
-
(2002)
J. Chem. Inf. Comp. Sci
, vol.42
, pp. 812
-
-
Varnek, A.1
Wipff, G.2
Solov'ev, V.P.3
Solotnov, A.F.4
-
22
-
-
33646380350
-
Bench-marking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores
-
Tetko, I. V., Solov'ev, V. P., Antonov, A. V., Yao, X. J., Fan, B. T., Hoonakker, F., Fourches, D., Lachiche, N., Varnek, A.: Bench-marking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores. J. Chem. Inf. Model. 46, 808 (2006).
-
(2006)
J. Chem. Inf. Model
, vol.46
, pp. 808
-
-
Tetko, I.V.1
Solov'ev, V.P.2
Antonov, A.V.3
Yao, X.J.4
Fan, B.T.5
Hoonakker, F.6
Fourches, D.7
Lachiche, N.8
Varnek, A.9
-
23
-
-
7244247274
-
Structure-property modeling of metal binders using molecular fragments
-
Solov'ev V. P., Varnek A. A.: Structure-property modeling of metal binders using molecular fragments. Russ. Chem. Bull. 53, 1434 (2004).
-
(2004)
Russ. Chem. Bull
, vol.53
, pp. 1434
-
-
Solov'ev, V.P.1
Varnek, A.A.2
-
24
-
-
33750356458
-
Structure-property modelling of complex formation of strontium with organic ligands in water
-
Solov'ev V. P., Kireeva N. V., Tsivadze A. Y., Varnek A. A.: Structure-property modelling of complex formation of strontium with organic ligands in water. J. Struct. Chem. 47, 298 (2006).
-
(2006)
J. Struct. Chem
, vol.47
, pp. 298
-
-
Solov'ev, V.P.1
Kireeva, N.V.2
Tsivadze, A.Y.3
Varnek, A.A.4
-
25
-
-
0031521350
-
Prediction of complexation properties of crown ethers using computational neural networks
-
Gakh, A. A., Sumpter, B. G., Noid, D. W., Sachleben, R. A., Moyer, B. A.: Prediction of complexation properties of crown ethers using computational neural networks. J. Incl. Phenom. Molec. Recog. Chem. 27, 201 (1997).
-
(1997)
J. Incl. Phenom. Molec. Recog. Chem
, vol.27
, pp. 201
-
-
Gakh, A.A.1
Sumpter, B.G.2
Noid, D.W.3
Sachleben, R.A.4
Moyer, B.A.5
-
26
-
-
33751385888
-
The incremental description of host-guest complexes: Free energy increments derived from hydrogen bonds applied to crown ethers and cryptands
-
Schneider, H. J., Rudiger, V., Raevsky, O. A.: The incremental description of host-guest complexes: free energy increments derived from hydrogen bonds applied to crown ethers and cryptands. Org. Chem. 58, 3648 (1993).
-
(1993)
Org. Chem
, vol.58
, pp. 3648
-
-
Schneider, H.J.1
Rudiger, V.2
Raevsky, O.A.3
-
27
-
-
0026522655
-
Complete thermodynamic description of hydrogen-bonding in the framework of multiplicative approach
-
Raevskii, O. A., Grigor'ev, V. Y., Kireev, D. B., Zefirov, N. S.: Complete thermodynamic description of hydrogen-bonding in the framework of multiplicative approach. Quant. Struct. Act. Relat. 11, 49 (1992).
-
(1992)
Quant. Struct. Act. Relat
, vol.11
, pp. 49
-
-
Raevskii, O.A.1
Grigor'ev, V.Y.2
Kireev, D.B.3
Zefirov, N.S.4
-
28
-
-
21844519947
-
A computer-simulation - statistical procedure for predicting complexation equilibrium-constants
-
Shi Z. G., McCullough E. A.: A computer-simulation - statistical procedure for predicting complexation equilibrium-constants. J. Inclus. Phenom. Mol. Recogn. 18, 9 (1994).
-
(1994)
J. Inclus. Phenom. Mol. Recogn
, vol.18
, pp. 9
-
-
Shi, Z.G.1
McCullough, E.A.2
-
29
-
-
2942568608
-
Toward the computer-aided design of metal ion sequestering agents
-
Hay, B. P., Firman, T. K., Lumetta, G. J., Rapko, B. M., Garza, P. A., Sinkov, S. I., Hutchison, J. E., Parks, B. W., Gilbertson, R. D., Weakley, T. J. R.: Toward the computer-aided design of metal ion sequestering agents. J. Alloys Compd. 374, 416 (2004).
-
(2004)
J. Alloys Compd
, vol.374
, pp. 416
-
-
Hay, B.P.1
Firman, T.K.2
Lumetta, G.J.3
Rapko, B.M.4
Garza, P.A.5
Sinkov, S.I.6
Hutchison, J.E.7
Parks, B.W.8
Gilbertson, R.D.9
Weakley, T.J.R.10
-
30
-
-
49749134163
-
-
http://infochim.u-strasbg.fr/recherche/isida/index.php.
-
-
-
-
31
-
-
49749088587
-
-
http://www.codessa-pro.com/manual/manual.htm.
-
-
-
-
32
-
-
34447321051
-
Successful in silico design of new efficient uranyl binders
-
Varnek, A., Fourches, D., Solov'ev, V. P., Klimchuk, O., Ouadi, A., Billard, I.: Successful in silico design of new efficient uranyl binders. Solv. Extr. Ion. Exch. 25, 433 (2007).
-
(2007)
Solv. Extr. Ion. Exch
, vol.25
, pp. 433
-
-
Varnek, A.1
Fourches, D.2
Solov'ev, V.P.3
Klimchuk, O.4
Ouadi, A.5
Billard, I.6
-
33
-
-
0006934949
-
Structure du bis(N,N-di-n-butyl diméthyl-3,3 butanamide)dinitratodioxouranium(VI)
-
Charpin, P., Lance, M., Nierlich, M., Vigner, D., Musikas, C.: Structure du bis(N,N-di-n-butyl diméthyl-3,3 butanamide)dinitratodioxouranium(VI). Acta Cryst. C 43, 231 (1987).
-
(1987)
Acta Cryst. C
, vol.43
, pp. 231
-
-
Charpin, P.1
Lance, M.2
Nierlich, M.3
Vigner, D.4
Musikas, C.5
-
34
-
-
33947478908
-
Effects of structure of N,N-disubstituted amides on their extraction of actinide axd zirconium nitrates and of nitric acid
-
Siddall III, T. H.: Effects of structure of N,N-disubstituted amides on their extraction of actinide axd zirconium nitrates and of nitric acid. J. Phys. Chem. 64, 1863 (1960).
-
(1960)
J. Phys. Chem
, vol.64
, pp. 1863
-
-
Siddall III, T.H.1
-
35
-
-
33644520894
-
Substructural fragments: An universal language to encode reactions, molecular and supramolecular structures
-
Varnek, A., Fourches, D., Hoonakker, F., Solov'ev, V. P.: Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures. J. Comp.-Aided Mol. Design 19, 693 (2005).
-
(2005)
J. Comp.-Aided Mol. Design
, vol.19
, pp. 693
-
-
Varnek, A.1
Fourches, D.2
Hoonakker, F.3
Solov'ev, V.P.4
-
36
-
-
0003008287
-
Extraction of uran and thorium with neitral phosphoryl containing podands from nitric acid solutions
-
in Russian
-
Turanov, A. N., Karandashev, V. K., Baulin, V. E.: Extraction of uran and thorium with neitral phosphoryl containing podands from nitric acid solutions. Radiokhimiya 40, 36 (1998) [in Russian].
-
(1998)
Radiokhimiya
, vol.40
, pp. 36
-
-
Turanov, A.N.1
Karandashev, V.K.2
Baulin, V.E.3
|