-
2
-
-
3342880301
-
Product and process design for structured products
-
Hill, M. Product and process design for structured products AIChE J. 2004, 50, 1656
-
(2004)
AIChE J.
, vol.50
, pp. 1656
-
-
Hill, M.1
-
3
-
-
0034661164
-
A multi-step and multi-level approach for computer aided molecular design
-
Harper, P. M.; Gani, R. A multi-step and multi-level approach for computer aided molecular design Comput. Chem. Eng. 2000, 24, 677
-
(2000)
Comput. Chem. Eng.
, vol.24
, pp. 677
-
-
Harper, P.M.1
Gani, R.2
-
4
-
-
0037064383
-
The triplet "molecular processes-product-process" engineering: The future of chemical engineering?
-
Charpentier, J. C. The triplet "molecular processes-product- process" engineering: The future of chemical engineering? Chem. Eng. Sci. 2002, 57, 4667
-
(2002)
Chem. Eng. Sci.
, vol.57
, pp. 4667
-
-
Charpentier, J.C.1
-
5
-
-
22544434945
-
A new decomposition-based computer-aided molecular/mixture design methodology for the design of optimal solvents and solvent mixtures
-
Karunanithi, A. T.; Achenie, L. E. K.; Gani, R. A new decomposition-based computer-aided molecular/mixture design methodology for the design of optimal solvents and solvent mixtures Ind. Eng. Chem. Res. 2005, 44, 4785
-
(2005)
Ind. Eng. Chem. Res.
, vol.44
, pp. 4785
-
-
Karunanithi, A.T.1
Achenie, L.E.K.2
Gani, R.3
-
6
-
-
77951106016
-
Integrative chemical product design strategies: Reflecting industry trends and challenges
-
Smith, B. V.; Ierapepritou, M. G. Integrative chemical product design strategies: Reflecting industry trends and challenges Comput. Chem. Eng. 2010, 34, 857
-
(2010)
Comput. Chem. Eng.
, vol.34
, pp. 857
-
-
Smith, B.V.1
Ierapepritou, M.G.2
-
7
-
-
77954534492
-
Simultaneous solution of process and molecular design problems using an algebraic approach
-
Bommareddy, S.; Chemmangattuvalappil, N. G.; Solvason, C. C.; Eden, M. R. Simultaneous solution of process and molecular design problems using an algebraic approach Comput. Chem. Eng. 2010, 34, 1481
-
(2010)
Comput. Chem. Eng.
, vol.34
, pp. 1481
-
-
Bommareddy, S.1
Chemmangattuvalappil, N.G.2
Solvason, C.C.3
Eden, M.R.4
-
8
-
-
79960986363
-
Design of Formulated Products: A Systematic Methodology
-
Conte, E.; Gani, R.; Ka Ming, N. Design of Formulated Products: A Systematic Methodology AIChE J. 2011, 57, 2431
-
(2011)
AIChE J.
, vol.57
, pp. 2431
-
-
Conte, E.1
Gani, R.2
Ka Ming, N.3
-
9
-
-
18844409149
-
Method for selection of solvents for promotion of organic reactions
-
Gani, R.; Jimenez-Gonzalez, C.; Constable, D. J. C. Method for selection of solvents for promotion of organic reactions Comput. Chem. Eng. 2005, 29, 1661
-
(2005)
Comput. Chem. Eng.
, vol.29
, pp. 1661
-
-
Gani, R.1
Jimenez-Gonzalez, C.2
Constable, D.J.C.3
-
10
-
-
0038148309
-
Design of alternative refrigerants via global optimization
-
Sahinidis, N. V.; Tawarmalani, M.; Yu, M. R. Design of alternative refrigerants via global optimization AIChE J. 2003, 49, 1761
-
(2003)
AIChE J.
, vol.49
, pp. 1761
-
-
Sahinidis, N.V.1
Tawarmalani, M.2
Yu, M.R.3
-
11
-
-
0032947879
-
Optimization in polymer design using connectivity indices
-
Camarda, K. V.; Maranas, C. D. Optimization in polymer design using connectivity indices Ind. Eng. Chem. Res. 1999, 38, 1884
-
(1999)
Ind. Eng. Chem. Res.
, vol.38
, pp. 1884
-
-
Camarda, K.V.1
Maranas, C.D.2
-
12
-
-
77954539156
-
Design of ionic liquids via computational molecular design
-
McLeese, S. E.; Eslick, J. C.; Hoffmann, N. J.; Scurto, A. M.; Camarda, K. V. Design of ionic liquids via computational molecular design Comput. Chem. Eng. 2010, 34, 1476
-
(2010)
Comput. Chem. Eng.
, vol.34
, pp. 1476
-
-
McLeese, S.E.1
Eslick, J.C.2
Hoffmann, N.J.3
Scurto, A.M.4
Camarda, K.V.5
-
13
-
-
10344236498
-
Computer-aided methods and tools for chemical product design
-
Gani, R. Computer-aided methods and tools for chemical product design Chem. Eng. Res. Des. 2004, 82, 1494
-
(2004)
Chem. Eng. Res. Des.
, vol.82
, pp. 1494
-
-
Gani, R.1
-
14
-
-
10444253825
-
Chemical product design - A new challenge of applied thermodynamics
-
Abildskov, J.; Kontogeorgis, G. M., Chemical product design-A new challenge of applied thermodynamics. Chem. Eng. Res. Des. 2004, 82, 1505.
-
(2004)
Chem. Eng. Res. Des.
, vol.82
, pp. 1505
-
-
Abildskov, J.1
Kontogeorgis, G.M.2
-
15
-
-
67249104596
-
Thermodynamic Property Modeling for Chemical Process and Product Engineering: Some Perspectives
-
O'Connell, J. P.; Gani, R.; Mathias, P. M.; Maurer, G.; Olson, J. D.; Crafts, P. A. Thermodynamic Property Modeling for Chemical Process and Product Engineering: Some Perspectives Ind. Eng. Chem. Res. 2009, 48, 4619
-
(2009)
Ind. Eng. Chem. Res.
, vol.48
, pp. 4619
-
-
O'Connell, J.P.1
Gani, R.2
Mathias, P.M.3
Maurer, G.4
Olson, J.D.5
Crafts, P.A.6
-
16
-
-
79953823038
-
Expanding GSK's solvent selection guide - Embedding sustainability into solvent selection starting at medicinal chemistry
-
Henderson, R. K.; Jimenez-Gonzalez, C.; Constable, D. J. C.; Alston, S. R.; Inglis, G. G. A.; Fisher, G.; Sherwood, J.; Binks, S. P.; Curzons, A. D. Expanding GSK's solvent selection guide-Embedding sustainability into solvent selection starting at medicinal chemistry Green Chem. 2011, 13, 854
-
(2011)
Green Chem.
, vol.13
, pp. 854
-
-
Henderson, R.K.1
Jimenez-Gonzalez, C.2
Constable, D.J.C.3
Alston, S.R.4
Inglis, G.G.A.5
Fisher, G.6
Sherwood, J.7
Binks, S.P.8
Curzons, A.D.9
-
17
-
-
80052434139
-
The role of solvent selection at exploratory and production stages in the pharmaceutical industry
-
Nicponski, D. R.; Ramachandran, P. V. The role of solvent selection at exploratory and production stages in the pharmaceutical industry Future Med. Chem. 2011, 3, 1469
-
(2011)
Future Med. Chem.
, vol.3
, pp. 1469
-
-
Nicponski, D.R.1
Ramachandran, P.V.2
-
18
-
-
76749150572
-
Organic solvents in the pharmaceutical industry
-
Grodowska, K.; Parczewski, A. Organic solvents in the pharmaceutical industry Acta Pol. Pharm. 2010, 67, 3
-
(2010)
Acta Pol. Pharm.
, vol.67
, pp. 3
-
-
Grodowska, K.1
Parczewski, A.2
-
19
-
-
29444432912
-
A computer-aided molecular design framework for crystallization solvent design
-
Karunanithi, A. T.; Achenie, L. E. K.; Gani, R. A computer-aided molecular design framework for crystallization solvent design Chem. Eng. Sci. 2006, 61, 1247
-
(2006)
Chem. Eng. Sci.
, vol.61
, pp. 1247
-
-
Karunanithi, A.T.1
Achenie, L.E.K.2
Gani, R.3
-
20
-
-
63749119810
-
Solvent design for crystallization of carboxylic acids
-
Karunanithi, A. T.; Acquah, C.; Achenie, L. E. K.; Sithambaram, S.; Suib, S. L. Solvent design for crystallization of carboxylic acids Comput. Chem. Eng. 2009, 33, 1014
-
(2009)
Comput. Chem. Eng.
, vol.33
, pp. 1014
-
-
Karunanithi, A.T.1
Acquah, C.2
Achenie, L.E.K.3
Sithambaram, S.4
Suib, S.L.5
-
21
-
-
77957692465
-
Computer-Aided Solvent Selection for Improving the Morphology of Needle-like Crystals: A Case Study of 2,6-Dihydroxybenzoic Acid
-
Chen, J.; Trout, B. L. Computer-Aided Solvent Selection for Improving the Morphology of Needle-like Crystals: A Case Study of 2,6-Dihydroxybenzoic Acid Cryst. Growth Des. 2010, 10, 4379
-
(2010)
Cryst. Growth Des.
, vol.10
, pp. 4379
-
-
Chen, J.1
Trout, B.L.2
-
22
-
-
52449119950
-
Engineering of pharmaceutical materials: An industrial perspective
-
Chow, K.; Tong, H. H. Y.; Lum, S.; Chow, A. H. L. Engineering of pharmaceutical materials: An industrial perspective J. Pharm. Sci. 2008, 97, 2855
-
(2008)
J. Pharm. Sci.
, vol.97
, pp. 2855
-
-
Chow, K.1
Tong, H.H.Y.2
Lum, S.3
Chow, A.H.L.4
-
23
-
-
0742287045
-
Pharmaceutical product design using combinatorial optimization
-
Siddhaye, S.; Camarda, K.; Southard, M.; Topp, E. Pharmaceutical product design using combinatorial optimization Comput. Chem. Eng. 2004, 28, 425
-
(2004)
Comput. Chem. Eng.
, vol.28
, pp. 425
-
-
Siddhaye, S.1
Camarda, K.2
Southard, M.3
Topp, E.4
-
24
-
-
11744364282
-
Using the Group-Interaction Contribution Approach (GIC) in mixtures - 1. Prediction of azeotropic parameters
-
Eladio, P. F. Using the Group-Interaction Contribution Approach (GIC) in mixtures-1. Prediction of azeotropic parameters Chem. Eng. Commun. 1998, 169, 1
-
(1998)
Chem. Eng. Commun.
, vol.169
, pp. 1
-
-
Eladio, P.F.1
-
25
-
-
0242582372
-
Design and synthesis of distillation systems using a driving-force-based approach
-
Bek-Pedersen, E.; Gani, R. Design and synthesis of distillation systems using a driving-force-based approach Chem. Eng. Process. 2003, 43, 251
-
(2003)
Chem. Eng. Process.
, vol.43
, pp. 251
-
-
Bek-Pedersen, E.1
Gani, R.2
-
26
-
-
0346460327
-
A novel framework for simultaneous separation process and product design
-
Eden, M. R.; Jorgensen, S. B.; Gani, R.; El-Halwagi, M. M. A novel framework for simultaneous separation process and product design Chem. Eng. Process. 2004, 43, 595
-
(2004)
Chem. Eng. Process.
, vol.43
, pp. 595
-
-
Eden, M.R.1
Jorgensen, S.B.2
Gani, R.3
El-Halwagi, M.M.4
-
27
-
-
64549135756
-
Integrated solvent and process selection for separation and reactive separation systems
-
Papadopoulos, A. I.; Linke, P. Integrated solvent and process selection for separation and reactive separation systems Chem. Eng. Process. 2009, 48, 1047
-
(2009)
Chem. Eng. Process.
, vol.48
, pp. 1047
-
-
Papadopoulos, A.I.1
Linke, P.2
-
29
-
-
84909892376
-
Group Contribution in mixtures
-
Deal, C. H.; Derr, E. L. Group Contribution in mixtures Ind. Eng. Chem. 1968, 60, 28
-
(1968)
Ind. Eng. Chem.
, vol.60
, pp. 28
-
-
Deal, C.H.1
Derr, E.L.2
-
31
-
-
84972939236
-
Estimation of pure component properties from group contributions
-
Joback, K. G.; Reid, R. C. Estimation of pure component properties from group contributions Chem. Eng. Commun. 1987, 57, 233
-
(1987)
Chem. Eng. Commun.
, vol.57
, pp. 233
-
-
Joback, K.G.1
Reid, R.C.2
-
32
-
-
0017544770
-
Computerized design of multicomponent distillation-columns using UNIFAC group contribution method for calculation of activity-coefficients
-
Fredenslund, A.; Gmehling, J.; Michelsen, M. L.; Rasmussen, P.; Prausnitz, J. M. Computerized design of multicomponent distillation-columns using UNIFAC group contribution method for calculation of activity-coefficients Ind. Eng. Chem. Process Des. Dev. 1977, 16, 450
-
(1977)
Ind. Eng. Chem. Process Des. Dev.
, vol.16
, pp. 450
-
-
Fredenslund, A.1
Gmehling, J.2
Michelsen, M.L.3
Rasmussen, P.4
Prausnitz, J.M.5
-
33
-
-
0030174729
-
Computer aided product design: Problem formulations, methodology and applications
-
Constantinou, L.; Bagherpour, K.; Gani, R.; Klein, J. A.; Wu, D. T. Computer aided product design: Problem formulations, methodology and applications Comput. Chem. Eng. 1996, 20, 685
-
(1996)
Comput. Chem. Eng.
, vol.20
, pp. 685
-
-
Constantinou, L.1
Bagherpour, K.2
Gani, R.3
Klein, J.A.4
Wu, D.T.5
-
34
-
-
0345438321
-
A group-interaction contribution approach. A new strategy for the estimation of physico-chemical properties of branched isomers
-
Eladio, P. F.; Ramon, G. R. A group-interaction contribution approach. A new strategy for the estimation of physico-chemical properties of branched isomers Chem. Eng. Commun. 1998, 163, 245
-
(1998)
Chem. Eng. Commun.
, vol.163
, pp. 245
-
-
Eladio, P.F.1
Ramon, G.R.2
-
35
-
-
0035387458
-
Group-contribution based estimation of pure component properties
-
Marrero, J.; Gani, R. Group-contribution based estimation of pure component properties Fluid Phase Equilib. 2001, 183, 183
-
(2001)
Fluid Phase Equilib.
, vol.183
, pp. 183
-
-
Marrero, J.1
Gani, R.2
-
36
-
-
67649649831
-
Position Group Contribution Method for Estimation of Melting Point of Organic Compounds
-
Wang, Q.; Ma, P.; Neng, S. Position Group Contribution Method for Estimation of Melting Point of Organic Compounds Chin. J. Chem. Eng. 2009, 17, 468
-
(2009)
Chin. J. Chem. Eng.
, vol.17
, pp. 468
-
-
Wang, Q.1
Ma, P.2
Neng, S.3
-
38
-
-
0037128341
-
On relationships between vertex-degrees, path-numbers and graph valence-shells in trees
-
Lukovits, I.; Nikolic, S.; Trinajstic, N. On relationships between vertex-degrees, path-numbers and graph valence-shells in trees Chem. Phys. Lett. 2002, 354, 417
-
(2002)
Chem. Phys. Lett.
, vol.354
, pp. 417
-
-
Lukovits, I.1
Nikolic, S.2
Trinajstic, N.3
-
39
-
-
0034778812
-
Issues in representation of molecular structure - The development of molecular connectivity
-
Hall, L. H.; Kier, L. B. Issues in representation of molecular structure-The development of molecular connectivity J. Mol. Graphics Modell. 2001, 20, 4
-
(2001)
J. Mol. Graphics Modell.
, vol.20
, pp. 4
-
-
Hall, L.H.1
Kier, L.B.2
-
40
-
-
0041370197
-
The meaning of molecular connectivity: A bimolecular accessibility model
-
Kier, L. B.; Hall, L. H. The meaning of molecular connectivity: A bimolecular accessibility model Croat. Chem. Acta 2002, 75, 371
-
(2002)
Croat. Chem. Acta
, vol.75
, pp. 371
-
-
Kier, L.B.1
Hall, L.H.2
-
41
-
-
15944370788
-
The Matrix Expression, Topological Index and Atomic Attribute of Molecular Topological Structure
-
Hu, Q.-N.; Liang, Y.-Z.; Fang, K.-T. The Matrix Expression, Topological Index and Atomic Attribute of Molecular Topological Structure J. Data Sci. 2003, 1, 361
-
(2003)
J. Data Sci.
, vol.1
, pp. 361
-
-
Hu, Q.-N.1
Liang, Y.-Z.2
Fang, K.-T.3
-
43
-
-
33644552425
-
Can topological indices transmit information on properties but not on structures?
-
Balaban, A. T. Can topological indices transmit information on properties but not on structures? J. Comput. Aided Mol. Des. 2005, 19, 651
-
(2005)
J. Comput. Aided Mol. Des.
, vol.19
, pp. 651
-
-
Balaban, A.T.1
-
44
-
-
77958029276
-
Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
-
Katritzky, A. R.; Kuanar, M.; Slavov, S.; Hall, C. D.; Karelson, M.; Kahn, I.; Dobchev, D. A. Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction Chem. Rev. 2010, 110, 5714
-
(2010)
Chem. Rev.
, vol.110
, pp. 5714
-
-
Katritzky, A.R.1
Kuanar, M.2
Slavov, S.3
Hall, C.D.4
Karelson, M.5
Kahn, I.6
Dobchev, D.A.7
-
45
-
-
27344459398
-
Virtual computational chemistry laboratory - Design and description
-
Tetko, I. V.; Gasteiger, J.; Todeschini, R.; Mauri, A.; Livingstone, D.; Ertl, P.; Palyulin, V.; Radchenko, E.; Zefirov, N. S.; Makarenko, A. S.; Tanchuk, V. Y.; Prokopenko, V. V. Virtual computational chemistry laboratory-Design and description J. Comput. Aided Mol. Des. 2005, 19, 453
-
(2005)
J. Comput. Aided Mol. Des.
, vol.19
, pp. 453
-
-
Tetko, I.V.1
Gasteiger, J.2
Todeschini, R.3
Mauri, A.4
Livingstone, D.5
Ertl, P.6
Palyulin, V.7
Radchenko, E.8
Zefirov, N.S.9
Makarenko, A.S.10
Tanchuk, V.Y.11
Prokopenko, V.V.12
-
46
-
-
83655192523
-
Volumetric Connectivity Index: A New Approach for Estimation of Density of Ionic Liquids
-
Xiong, Y.; Ding, J.; Yu, D. H.; Peng, C. J.; Liu, H. L.; Hu, Y. Volumetric Connectivity Index: A New Approach for Estimation of Density of Ionic Liquids Ind. Eng. Chem. Res. 2011, 50, 14155
-
(2011)
Ind. Eng. Chem. Res.
, vol.50
, pp. 14155
-
-
Xiong, Y.1
Ding, J.2
Yu, D.H.3
Peng, C.J.4
Liu, H.L.5
Hu, Y.6
-
47
-
-
78650177873
-
Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
-
Marrero-Ponce, Y.; Martinez-Albelo, E. R.; Casanola-Martin, G. M.; Castillo-Garit, J. A.; Echeveria-Diaz, Y.; Zaldivar, V. R.; Tygat, J.; Borges, J. E. R.; Garcia-Domenech, R.; Torrens, F.; Perez-Gimenez, F. Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules Mol. Diversity 2010, 14, 731
-
(2010)
Mol. Diversity
, vol.14
, pp. 731
-
-
Marrero-Ponce, Y.1
Martinez-Albelo, E.R.2
Casanola-Martin, G.M.3
Castillo-Garit, J.A.4
Echeveria-Diaz, Y.5
Zaldivar, V.R.6
Tygat, J.7
Borges, J.E.R.8
Garcia-Domenech, R.9
Torrens, F.10
Perez-Gimenez, F.11
-
48
-
-
33751168459
-
A novel Lu index to QSPR studies of aldehydes and ketones
-
Lu, C. H.; Guo, W. M.; Hu, X. F.; Wang, Y.; Yin, C. S. A novel Lu index to QSPR studies of aldehydes and ketones J. Math. Chem. 2006, 40, 379
-
(2006)
J. Math. Chem.
, vol.40
, pp. 379
-
-
Lu, C.H.1
Guo, W.M.2
Hu, X.F.3
Wang, Y.4
Yin, C.S.5
-
49
-
-
33947441259
-
Correlations of heats of isomerization, and differences in heats of vaporization of isomers among paraffin hydrocarbons
-
Wiener, H. Correlations of heats of isomerization, and differences in heats of vaporization of isomers among paraffin hydrocarbons J. Am. Chem. Soc. 1947, 69, 2636
-
(1947)
J. Am. Chem. Soc.
, vol.69
, pp. 2636
-
-
Wiener, H.1
-
50
-
-
0141921677
-
Novel topological index F based on incidence matrix
-
Yang, F.; Wang, Z. D.; Huang, Y. P.; Zhu, H. L. Novel topological index F based on incidence matrix J. Comput. Chem. 2003, 24, 1812
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1812
-
-
Yang, F.1
Wang, Z.D.2
Huang, Y.P.3
Zhu, H.L.4
-
51
-
-
1942487256
-
Modification of the Wiener index. 4
-
Yang, F.; Wang, Z. D.; Huang, Y. P. Modification of the Wiener index. 4 J. Comput. Chem. 2004, 25, 881
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 881
-
-
Yang, F.1
Wang, Z.D.2
Huang, Y.P.3
-
52
-
-
84858409312
-
+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis
-
+) based estimation of properties of pure components: Improved property estimation and uncertainty analysis Fluid Phase Equilib. 2012, 321, 25
-
(2012)
Fluid Phase Equilib.
, vol.321
, pp. 25
-
-
Hukkerikar, A.S.1
Sarup, B.2
Kate, A.T.3
Abildskov, J.4
Sin, G.5
Gani, R.6
-
53
-
-
77954862372
-
Computer-aided molecular design using the Signature molecular descriptor: Application to solvent selection
-
Weis, D. C.; Visco, D. P. Computer-aided molecular design using the Signature molecular descriptor: Application to solvent selection Comput. Chem. Eng. 2010, 34, 1018
-
(2010)
Comput. Chem. Eng.
, vol.34
, pp. 1018
-
-
Weis, D.C.1
Visco, D.P.2
-
54
-
-
77957899119
-
Reverse problem formulation approach to molecular design using property operators based on signature descriptors
-
Chemmangattuvalappil, N. G.; Solvason, C. C.; Bommareddy, S.; Eden, M. R. Reverse problem formulation approach to molecular design using property operators based on signature descriptors Comput. Chem. Eng. 2010, 34, 2062
-
(2010)
Comput. Chem. Eng.
, vol.34
, pp. 2062
-
-
Chemmangattuvalappil, N.G.1
Solvason, C.C.2
Bommareddy, S.3
Eden, M.R.4
-
57
-
-
0037196774
-
Solvent selection for pharmaceuticals
-
Kolar, P.; Shen, J. W.; Tsuboi, A.; Ishikawa, T. Solvent selection for pharmaceuticals Fluid Phase Equilib. 2002, 194, 771
-
(2002)
Fluid Phase Equilib.
, vol.194
, pp. 771
-
-
Kolar, P.1
Shen, J.W.2
Tsuboi, A.3
Ishikawa, T.4
-
58
-
-
63849332315
-
Modeling the Solid-Liquid Equilibrium in Pharmaceutical-Solvent Mixtures: Systems with Complex Hydrogen Bonding Behvaior
-
Tsivintzelis, I.; Economou, I. G.; Kontogeorgis, G. M. Modeling the Solid-Liquid Equilibrium in Pharmaceutical-Solvent Mixtures: Systems with Complex Hydrogen Bonding Behvaior AIChE J. 2009, 55, 756
-
(2009)
AIChE J.
, vol.55
, pp. 756
-
-
Tsivintzelis, I.1
Economou, I.G.2
Kontogeorgis, G.M.3
-
59
-
-
79951914690
-
Towards large-scale, fully ab initio calculations of ionic liquids
-
Izgorodina, E. I. Towards large-scale, fully ab initio calculations of ionic liquids Phys. Chem. Chem. Phys. 2011, 13, 4189
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 4189
-
-
Izgorodina, E.I.1
-
60
-
-
0026617282
-
The selection of solvents for liquid-liquid extraction
-
Meniai, A. H.; Newsham, D. M. T. The selection of solvents for liquid-liquid extraction Chem. Eng. Res. Des. 1992, 70, 78
-
(1992)
Chem. Eng. Res. Des.
, vol.70
, pp. 78
-
-
Meniai, A.H.1
Newsham, D.M.T.2
-
61
-
-
0033150922
-
Computer-aided molecular design with combined molecular modeling and group contribution
-
Harper, P. M.; Gani, R.; Kolar, P.; Ishikawa, T. Computer-aided molecular design with combined molecular modeling and group contribution Fluid Phase Equilib. 1999, 158, 337
-
(1999)
Fluid Phase Equilib.
, vol.158
, pp. 337
-
-
Harper, P.M.1
Gani, R.2
Kolar, P.3
Ishikawa, T.4
-
62
-
-
33746289581
-
A theoretical study of solvent effects on Kolbe-Schmitt reaction kinetics
-
Stanescu, I.; Achenie, L. E. K. A theoretical study of solvent effects on Kolbe-Schmitt reaction kinetics Chem. Eng. Sci. 2006, 61, 6199
-
(2006)
Chem. Eng. Sci.
, vol.61
, pp. 6199
-
-
Stanescu, I.1
Achenie, L.E.K.2
-
63
-
-
78650117169
-
Computer aided polymer design using multi-scale modelling
-
Satyanarayana, K. C.; Abildskov, J.; Gani, R.; Tsolou, G.; Mavrantzas, V. G. Computer aided polymer design using multi-scale modelling Braz. J. Chem. Eng. 2010, 27, 369
-
(2010)
Braz. J. Chem. Eng.
, vol.27
, pp. 369
-
-
Satyanarayana, K.C.1
Abildskov, J.2
Gani, R.3
Tsolou, G.4
Mavrantzas, V.G.5
-
64
-
-
4444316612
-
Grouping solvents by statistical analysis of solvent property parameters: Implication to polymorph screening
-
Gu, C. H.; Li, H.; Gandhi, R. B.; Raghavan, K. Grouping solvents by statistical analysis of solvent property parameters: implication to polymorph screening Int. J. Pharm. 2004, 283, 117
-
(2004)
Int. J. Pharm.
, vol.283
, pp. 117
-
-
Gu, C.H.1
Li, H.2
Gandhi, R.B.3
Raghavan, K.4
-
65
-
-
79952244264
-
Analysis and application of GC(Plus) models for property prediction of organic chemical systems
-
Mustaffa, A. A.; Kontogeorgis, G. M.; Gani, R. Analysis and application of GC(Plus) models for property prediction of organic chemical systems Fluid Phase Equilib. 2011, 302, 274
-
(2011)
Fluid Phase Equilib.
, vol.302
, pp. 274
-
-
Mustaffa, A.A.1
Kontogeorgis, G.M.2
Gani, R.3
-
66
-
-
24744446668
-
Automatic creation of missing groups through connectivity index for pure-component property prediction
-
Gani, R.; Harper, P. M.; Hostrup, M. Automatic creation of missing groups through connectivity index for pure-component property prediction Ind. Eng. Chem. Res. 2005, 44, 7262
-
(2005)
Ind. Eng. Chem. Res.
, vol.44
, pp. 7262
-
-
Gani, R.1
Harper, P.M.2
Hostrup, M.3
-
67
-
-
54949116175
-
Combined Group-Contribution and Atom Connectivity Index-Based Methods for Estimation of Surface Tension and Viscosity
-
Conte, E.; Martinho, A.; Matos, H. A.; Gani, R. Combined Group-Contribution and Atom Connectivity Index-Based Methods for Estimation of Surface Tension and Viscosity Ind. Eng. Chem. Res. 2008, 47, 7940
-
(2008)
Ind. Eng. Chem. Res.
, vol.47
, pp. 7940
-
-
Conte, E.1
Martinho, A.2
Matos, H.A.3
Gani, R.4
-
68
-
-
0027133251
-
A modified UNIFAC model. 2. Present parameter matrix and results for different thermodynamic properties
-
Gmehling, J.; Li, J. D.; Schiller, M. A modified UNIFAC model. 2. Present parameter matrix and results for different thermodynamic properties Ind. Eng. Chem. Res. 1993, 32, 178
-
(1993)
Ind. Eng. Chem. Res.
, vol.32
, pp. 178
-
-
Gmehling, J.1
Li, J.D.2
Schiller, M.3
-
69
-
-
76549094090
-
Measurement and prediction of solubilities of active pharmaceutical ingredients
-
Hahnenkamp, I.; Graubner, G.; Gmehling, J. Measurement and prediction of solubilities of active pharmaceutical ingredients Int. J. Pharm. 2010, 388, 73
-
(2010)
Int. J. Pharm.
, vol.388
, pp. 73
-
-
Hahnenkamp, I.1
Graubner, G.2
Gmehling, J.3
-
70
-
-
34250185043
-
A method for prediction of UNIFAC group interaction parameters
-
Gonzalez, H. E.; Abildskov, J.; Gani, R.; Rousseaux, P.; Le Bert, B. A method for prediction of UNIFAC group interaction parameters AIChE J. 2007, 53, 1620
-
(2007)
AIChE J.
, vol.53
, pp. 1620
-
-
Gonzalez, H.E.1
Abildskov, J.2
Gani, R.3
Rousseaux, P.4
Le Bert, B.5
-
71
-
-
0028483475
-
Computer-aided molecular design for solvents for separation processes
-
Pretel, E. J.; Lopez, P. A.; Bottini, S. B.; Brignole, E. A. Computer-aided molecular design for solvents for separation processes AIChE J. 1994, 40, 1349
-
(1994)
AIChE J.
, vol.40
, pp. 1349
-
-
Pretel, E.J.1
Lopez, P.A.2
Bottini, S.B.3
Brignole, E.A.4
-
72
-
-
45949100166
-
Tuning the morphology of pharmaceutical compounds via model based solvent selection
-
Karunanithi, A. T.; Acquah, C.; Achenie, L. E. K. Tuning the morphology of pharmaceutical compounds via model based solvent selection Chin. J. Chem. Eng. 2008, 16, 465
-
(2008)
Chin. J. Chem. Eng.
, vol.16
, pp. 465
-
-
Karunanithi, A.T.1
Acquah, C.2
Achenie, L.E.K.3
-
73
-
-
0037065199
-
Group-contribution-based estimation of octanol/water partition coefficient and aqueous solubility
-
Marrero, J.; Gani, R. Group-contribution-based estimation of octanol/water partition coefficient and aqueous solubility Ind. Eng. Chem. Res. 2002, 41, 6623
-
(2002)
Ind. Eng. Chem. Res.
, vol.41
, pp. 6623
-
-
Marrero, J.1
Gani, R.2
-
74
-
-
0035834958
-
Application of group contribution models to the calculation of the octanol-water partition coefficient
-
Derawi, S. O.; Kontogeorgis, G. M.; Stenby, E. H. Application of group contribution models to the calculation of the octanol-water partition coefficient Ind. Eng. Chem. Res. 2001, 40, 434
-
(2001)
Ind. Eng. Chem. Res.
, vol.40
, pp. 434
-
-
Derawi, S.O.1
Kontogeorgis, G.M.2
Stenby, E.H.3
-
75
-
-
33746910590
-
A structural analogue approach to the prediction of the octanol-water partition coefficient
-
Sedykh, A. Y.; Klopman, G. A structural analogue approach to the prediction of the octanol-water partition coefficient J. Chem. Inf. Modell. 2006, 46, 1598
-
(2006)
J. Chem. Inf. Modell.
, vol.46
, pp. 1598
-
-
Sedykh, A.Y.1
Klopman, G.2
-
76
-
-
23844523278
-
Modeling the octanol-water partition coefficients by an optimized molecular connectivity index
-
Soskic, M.; Plavsic, D. Modeling the octanol-water partition coefficients by an optimized molecular connectivity index J. Chem. Inf. Modell. 2005, 45, 930
-
(2005)
J. Chem. Inf. Modell.
, vol.45
, pp. 930
-
-
Soskic, M.1
Plavsic, D.2
-
77
-
-
48549093233
-
Pharmaceutics, preformulation and drug delivery. Prediction of Pharmaceutical Solubility via NRTL-SAC and COSMO-SAC
-
Tung, H.-H.; Tabora, J.; Variankaval, N.; Bakken, D.; Chen, C.-C. Pharmaceutics, preformulation and drug delivery. Prediction of Pharmaceutical Solubility via NRTL-SAC and COSMO-SAC J. Pharm. Sci. 2008, 97, 1813
-
(2008)
J. Pharm. Sci.
, vol.97
, pp. 1813
-
-
Tung, H.-H.1
Tabora, J.2
Variankaval, N.3
Bakken, D.4
Chen, C.-C.5
-
78
-
-
49549121606
-
Model-based calculation of solid solubility for solvent selection - A review
-
Modarresi, H.; Conte, E.; Abildskov, J.; Gani, R.; Crafts, P. Model-based calculation of solid solubility for solvent selection-A review Ind. Eng. Chem. Res. 2008, 47, 5234
-
(2008)
Ind. Eng. Chem. Res.
, vol.47
, pp. 5234
-
-
Modarresi, H.1
Conte, E.2
Abildskov, J.3
Gani, R.4
Crafts, P.5
-
79
-
-
70349646463
-
Modeline the Solubility of Pharmaceuticals in Pure Solvents and Solvent Mixtures for Drug Process Design
-
Ruether, F.; Sadowski, G. Modeline the Solubility of Pharmaceuticals in Pure Solvents and Solvent Mixtures for Drug Process Design J. Pharm. Sci. 2009, 98, 4205
-
(2009)
J. Pharm. Sci.
, vol.98
, pp. 4205
-
-
Ruether, F.1
Sadowski, G.2
-
80
-
-
0034774701
-
Prediction of the acute toxicity (96-h LC50) of organic compounds to the fathead minnow (Pimephales promelas) using a group contribution method
-
Martin, T. M.; Young, D. M. Prediction of the acute toxicity (96-h LC50) of organic compounds to the fathead minnow (Pimephales promelas) using a group contribution method Chem. Res. Toxicol. 2001, 14, 1378
-
(2001)
Chem. Res. Toxicol.
, vol.14
, pp. 1378
-
-
Martin, T.M.1
Young, D.M.2
-
81
-
-
84870014665
-
Estimation of Environment-Related Properties of Chemicals for Design of Sustainable Processes: Development of Group-Contribution(+) (GC(+)) Property Models and Uncertainty Analysis
-
Hukkerikar, A. S.; Kalakul, S.; Sarup, B.; Young, D. M.; Sin, G.; Gani, R. Estimation of Environment-Related Properties of Chemicals for Design of Sustainable Processes: Development of Group-Contribution(+) (GC(+)) Property Models and Uncertainty Analysis J. Chem. Inf. Modell. 2012, 52, 2823
-
(2012)
J. Chem. Inf. Modell.
, vol.52
, pp. 2823
-
-
Hukkerikar, A.S.1
Kalakul, S.2
Sarup, B.3
Young, D.M.4
Sin, G.5
Gani, R.6
-
82
-
-
72049085537
-
Ionic Liquids and Relative Process Design
-
Structure and Bonding, No. 131; Springer: Berlin
-
Zhang, S.; Lu, X.; Zhang, Y.; Zhou, Q.; Sun, J.; Han, L.; Yue, G.; Liu, X.; Cheng, W.; Li, S. Ionic Liquids and Relative Process Design. In Molecular Thermodynamics of Complex Systems; Structure and Bonding, No. 131; Springer: Berlin, 2009; p 143.
-
(2009)
Molecular Thermodynamics of Complex Systems
, pp. 143
-
-
Zhang, S.1
Lu, X.2
Zhang, Y.3
Zhou, Q.4
Sun, J.5
Han, L.6
Yue, G.7
Liu, X.8
Cheng, W.9
Li, S.10
-
83
-
-
79960942261
-
Hydrogen bond descriptors and other properties of ion pairs
-
Abraham, M. H.; Acree, W. E. Hydrogen bond descriptors and other properties of ion pairs New J. Chem. 2011, 35, 1740
-
(2011)
New J. Chem.
, vol.35
, pp. 1740
-
-
Abraham, M.H.1
Acree, W.E.2
-
84
-
-
43949174858
-
Computer-aided molecular design - A novel method for optimal solvent selection
-
Odele, O.; Macchietto, S. Computer-aided molecular design-A novel method for optimal solvent selection Fluid Phase Equilib. 1993, 82, 47
-
(1993)
Fluid Phase Equilib.
, vol.82
, pp. 47
-
-
Odele, O.1
MacChietto, S.2
-
85
-
-
34248593537
-
Simultaneous process and molecular design - A property based approach
-
Eljack, F. T.; Eden, M. R.; Kazantzi, V.; Qin, X.; El-Halwagi, M. A. Simultaneous process and molecular design-A property based approach AIChE J. 2007, 53, 1232
-
(2007)
AIChE J.
, vol.53
, pp. 1232
-
-
Eljack, F.T.1
Eden, M.R.2
Kazantzi, V.3
Qin, X.4
El-Halwagi, M.A.5
-
86
-
-
0000141744
-
Computer-aided synthesis of polymers and blends with target properties
-
Vaidyanathan, R.; El-Halwagi, M. M. Computer-aided synthesis of polymers and blends with target properties Ind. Eng. Chem. Res. 1996, 35, 627
-
(1996)
Ind. Eng. Chem. Res.
, vol.35
, pp. 627
-
-
Vaidyanathan, R.1
El-Halwagi, M.M.2
-
88
-
-
0022902024
-
An outer-approximation algorithm for a class of mixed-integer nonlinear programs
-
Duran, M. A.; Grossmann, I. E. An outer-approximation algorithm for a class of mixed-integer nonlinear programs Math. Program. 1986, 36, 307
-
(1986)
Math. Program.
, vol.36
, pp. 307
-
-
Duran, M.A.1
Grossmann, I.E.2
-
89
-
-
0037199981
-
Computer aided solvent design for extractive fermentation
-
Wang, Y. P.; Achenie, L. E. K. Computer aided solvent design for extractive fermentation Fluid Phase Equilib. 2002, 201, 1
-
(2002)
Fluid Phase Equilib.
, vol.201
, pp. 1
-
-
Wang, Y.P.1
Achenie, L.E.K.2
-
90
-
-
0033405334
-
Environmentally benign solvent design by global optimization
-
Sinha, M.; Achenie, L. E. K.; Ostrovsky, G. M. Environmentally benign solvent design by global optimization Comput. Chem. Eng. 1999, 23, 1381
-
(1999)
Comput. Chem. Eng.
, vol.23
, pp. 1381
-
-
Sinha, M.1
Achenie, L.E.K.2
Ostrovsky, G.M.3
-
91
-
-
0037445836
-
A reduced dimension branch-and-bound algorithm for molecular design
-
Ostrovsky, G. M.; Achenie, L. E. K.; Sinha, M. A reduced dimension branch-and-bound algorithm for molecular design Comput. Chem. Eng. 2003, 27, 551
-
(2003)
Comput. Chem. Eng.
, vol.27
, pp. 551
-
-
Ostrovsky, G.M.1
Achenie, L.E.K.2
Sinha, M.3
-
92
-
-
0037419881
-
Blanket wash solvent blend design using interval analysis
-
Sinha, M.; Achenie, L. E. K.; Gani, R. Blanket wash solvent blend design using interval analysis Ind. Eng. Chem. Res. 2003, 42, 516
-
(2003)
Ind. Eng. Chem. Res.
, vol.42
, pp. 516
-
-
Sinha, M.1
Achenie, L.E.K.2
Gani, R.3
-
93
-
-
68049141586
-
A review of recent advances in global optimization
-
Floudas, C. A.; Gounaris, C. E. A review of recent advances in global optimization J. Global Optim. 2009, 45, 3
-
(2009)
J. Global Optim.
, vol.45
, pp. 3
-
-
Floudas, C.A.1
Gounaris, C.E.2
-
94
-
-
77955278058
-
Computer-aided biocompatible solvent design for an integrated extractive fermentation-separation process
-
Cheng, H. C.; Wang, F. S. Computer-aided biocompatible solvent design for an integrated extractive fermentation-separation process Chem. Eng. J. 2010, 162, 809
-
(2010)
Chem. Eng. J.
, vol.162
, pp. 809
-
-
Cheng, H.C.1
Wang, F.S.2
-
95
-
-
71749107304
-
Optimization techniques in molecular structure and function elucidation
-
Sahinidis, N. V. Optimization techniques in molecular structure and function elucidation Comput. Chem. Eng 2009, 33, 2055
-
(2009)
Comput. Chem. Eng
, vol.33
, pp. 2055
-
-
Sahinidis, N.V.1
-
96
-
-
0036893886
-
Stochastic optimization: A review
-
Fouskakis, D.; Draper, D. Stochastic optimization: A review Int. Stat. Rev. 2002, 70, 315
-
(2002)
Int. Stat. Rev.
, vol.70
, pp. 315
-
-
Fouskakis, D.1
Draper, D.2
-
97
-
-
0028500262
-
Computer-aided molecular design using genetic algorithms
-
Venkatasubramanian, V.; Chan, K.; Caruthers, J. M. Computer-aided molecular design using genetic algorithms Comput. Chem. Eng. 1994, 18, 833
-
(1994)
Comput. Chem. Eng.
, vol.18
, pp. 833
-
-
Venkatasubramanian, V.1
Chan, K.2
Caruthers, J.M.3
-
98
-
-
0034065730
-
Design of solvents for extractive distillation
-
van Dyk, B.; Nieuwoudt, I. Design of solvents for extractive distillation Ind. Eng. Chem. Res. 2000, 39, 1423
-
(2000)
Ind. Eng. Chem. Res.
, vol.39
, pp. 1423
-
-
Van Dyk, B.1
Nieuwoudt, I.2
-
99
-
-
2942659202
-
Molecular design using quantum chemical calculations for property estimation
-
Lehmann, A.; Maranas, C. D. Molecular design using quantum chemical calculations for property estimation Ind. Eng. Chem. Res. 2004, 43, 3419
-
(2004)
Ind. Eng. Chem. Res.
, vol.43
, pp. 3419
-
-
Lehmann, A.1
Maranas, C.D.2
-
100
-
-
10444287608
-
Computer-aided molecular design using Tabu search
-
Lin, B.; Chavali, S.; Camarda, K.; Miller, D. C. Computer-aided molecular design using Tabu search Comput. Chem. Eng. 2005, 29, 337
-
(2005)
Comput. Chem. Eng.
, vol.29
, pp. 337
-
-
Lin, B.1
Chavali, S.2
Camarda, K.3
Miller, D.C.4
-
101
-
-
33847652148
-
Extractants design based on an improved genetic algorithm
-
Wu, L. L.; Chang, W. X.; Guan, G. F. Extractants design based on an improved genetic algorithm Ind. Eng. Chem. Res. 2007, 46, 1254
-
(2007)
Ind. Eng. Chem. Res.
, vol.46
, pp. 1254
-
-
Wu, L.L.1
Chang, W.X.2
Guan, G.F.3
-
102
-
-
39549114395
-
Computer-aided molecular design of environmentally friendly solvents for separation processes
-
Song, J.; Song, H. H. Computer-aided molecular design of environmentally friendly solvents for separation processes Chem. Eng. Technol. 2008, 31, 177
-
(2008)
Chem. Eng. Technol.
, vol.31
, pp. 177
-
-
Song, J.1
Song, H.H.2
-
103
-
-
84878392041
-
Sequential Evolutionary Design-Quantum Calculations for Selecting Extractants
-
Presented, Ischia, Naples, Italy, June 6-9
-
Serrato, B. J. C.; Gómez, P. J.; Caicedo, A. L. M. Sequential Evolutionary Design-Quantum Calculations for Selecting Extractants. Presented at the 20th European Symposium on Computer Aided Process Engineering-ESCAPE20, Ischia, Naples, Italy, June 6-9, 2010.
-
(2010)
20th European Symposium on Computer Aided Process Engineering - ESCAPE20
-
-
Serrato, B.J.C.1
Gómez, P.J.2
Caicedo, A.L.M.3
-
104
-
-
0037028930
-
Efficient combinatorial optimization under uncertainty. 2. Application to stochastic solvent selection
-
Kim, K. J.; Diwekar, U. M. Efficient combinatorial optimization under uncertainty. 2. Application to stochastic solvent selection Ind. Eng. Chem. Res. 2002, 41, 1285
-
(2002)
Ind. Eng. Chem. Res.
, vol.41
, pp. 1285
-
-
Kim, K.J.1
Diwekar, U.M.2
-
105
-
-
24744443765
-
Improved genetic algorithms for deterministic optimization and optimization under uncertainty. Part II. Solvent selection under uncertainty
-
Xu, W.; Diwekar, U. M. Improved genetic algorithms for deterministic optimization and optimization under uncertainty. Part II. Solvent selection under uncertainty Ind. Eng. Chem. Res. 2005, 44, 7138
-
(2005)
Ind. Eng. Chem. Res.
, vol.44
, pp. 7138
-
-
Xu, W.1
Diwekar, U.M.2
-
106
-
-
34248181054
-
Multi-objective integrated solvent selection and solvent recycling under uncertainty using a new genetic algorithm
-
Xu, W. Y.; Diwekar, U. M. Multi-objective integrated solvent selection and solvent recycling under uncertainty using a new genetic algorithm Int. J. Environ. Pollut. 2007, 29, 70
-
(2007)
Int. J. Environ. Pollut.
, vol.29
, pp. 70
-
-
Xu, W.Y.1
Diwekar, U.M.2
-
107
-
-
79954616986
-
Design for environment: A state-of-The-art review
-
Diwekar, U.; Shastri, Y. Design for environment: A state-of-the-art review Clean Techn. Environ. Policy 2011, 13, 227
-
(2011)
Clean Techn. Environ. Policy
, vol.13
, pp. 227
-
-
Diwekar, U.1
Shastri, Y.2
-
108
-
-
0037110291
-
A hybrid global optimization approach for solvent design
-
Wang, Y. P.; Achenie, L. E. K. A hybrid global optimization approach for solvent design Comput. Chem. Eng. 2002, 26, 1415
-
(2002)
Comput. Chem. Eng.
, vol.26
, pp. 1415
-
-
Wang, Y.P.1
Achenie, L.E.K.2
-
109
-
-
49549121375
-
Computer-aided solvent design for reactions: Maximizing product formation
-
Folic, M.; Adjiman, C. S.; Pistikopoulos, E. N. Computer-aided solvent design for reactions: Maximizing product formation Ind. Eng. Chem. Res. 2008, 47, 5190
-
(2008)
Ind. Eng. Chem. Res.
, vol.47
, pp. 5190
-
-
Folic, M.1
Adjiman, C.S.2
Pistikopoulos, E.N.3
-
110
-
-
0030859913
-
Strategies for solvent selection - A literature review
-
Barwick, V. J. Strategies for solvent selection-A literature review TRAC-Trends Anal. Chem. 1997, 16, 293
-
(1997)
TRAC - Trends Anal. Chem.
, vol.16
, pp. 293
-
-
Barwick, V.J.1
-
111
-
-
1642539061
-
Molecular design of solvents: An efficient search algorithm for branched molecules
-
Cismondi, M.; Brignole, E. A. Molecular design of solvents: An efficient search algorithm for branched molecules Ind. Eng. Chem. Res. 2004, 43, 784
-
(2004)
Ind. Eng. Chem. Res.
, vol.43
, pp. 784
-
-
Cismondi, M.1
Brignole, E.A.2
-
112
-
-
77957357262
-
A model-based systems approach to pharmaceutical product-process design and analysis
-
Gernaey, K. V.; Gani, R. A model-based systems approach to pharmaceutical product-process design and analysis Chem. Eng. Sci. 2010, 65, 5757
-
(2010)
Chem. Eng. Sci.
, vol.65
, pp. 5757
-
-
Gernaey, K.V.1
Gani, R.2
-
113
-
-
0033512614
-
Quickly screen solvents for organic solids
-
Frank, T. C.; Downey, J. R.; Gupta, S. K. Quickly screen solvents for organic solids Chem. Eng. Prog. 1999, 95, 41
-
(1999)
Chem. Eng. Prog.
, vol.95
, pp. 41
-
-
Frank, T.C.1
Downey, J.R.2
Gupta, S.K.3
-
114
-
-
0142247040
-
Predicting the solubilities of complex chemicals I. Solutes in different solvents
-
Abildskov, J.; O'Connell, J. P. Predicting the solubilities of complex chemicals I. Solutes in different solvents Ind. Eng. Chem. Res. 2003, 42, 5622
-
(2003)
Ind. Eng. Chem. Res.
, vol.42
, pp. 5622
-
-
Abildskov, J.1
O'Connell, J.P.2
-
115
-
-
62449151295
-
The use of group contribution method for predicting the solubility of seed polyphenols of Vitis Vinifera L. with a wide polarity range in solvent mixtures
-
Savova, M.; Kolusheva, T.; Stourza, A.; Seikova, I. The use of group contribution method for predicting the solubility of seed polyphenols of Vitis Vinifera L. with a wide polarity range in solvent mixtures J. Univ. Chem. Technol. Metall. 2007, 42, 295
-
(2007)
J. Univ. Chem. Technol. Metall.
, vol.42
, pp. 295
-
-
Savova, M.1
Kolusheva, T.2
Stourza, A.3
Seikova, I.4
-
116
-
-
34248159456
-
An experimental verification of morphology of ibuprofen crystals from CAMD designed solvent
-
Karunanithi, A. T.; Acquah, C.; Achenie, L. E. K.; Sithambaram, S.; Suib, S. L.; Gani, R. An experimental verification of morphology of ibuprofen crystals from CAMD designed solvent Chem. Eng. Sci. 2007, 62, 3276
-
(2007)
Chem. Eng. Sci.
, vol.62
, pp. 3276
-
-
Karunanithi, A.T.1
Acquah, C.2
Achenie, L.E.K.3
Sithambaram, S.4
Suib, S.L.5
Gani, R.6
-
117
-
-
23844474036
-
An approach to solvent screening for crystallization of polymorphic pharmaceuticals and fine chemicals
-
Mirmehrabi, M.; Rohani, S. An approach to solvent screening for crystallization of polymorphic pharmaceuticals and fine chemicals J. Pharm. Sci. 2005, 94, 1560
-
(2005)
J. Pharm. Sci.
, vol.94
, pp. 1560
-
-
Mirmehrabi, M.1
Rohani, S.2
-
118
-
-
59649108582
-
Linear models for prediction of ibuprofen crystal morphology based on hydrogen bonding propensities
-
Acquah, C.; Karunanithi, A. T.; Cagnetta, M.; Achenie, L. E. K.; Suib, S. L. Linear models for prediction of ibuprofen crystal morphology based on hydrogen bonding propensities Fluid Phase Equilib. 2009, 277, 73
-
(2009)
Fluid Phase Equilib.
, vol.277
, pp. 73
-
-
Acquah, C.1
Karunanithi, A.T.2
Cagnetta, M.3
Achenie, L.E.K.4
Suib, S.L.5
-
119
-
-
0034233568
-
Modeling crystal shapes of organic materials grown from solution
-
Winn, D.; Doherty, M. F. Modeling crystal shapes of organic materials grown from solution AIChE J. 2000, 46, 1348
-
(2000)
AIChE J.
, vol.46
, pp. 1348
-
-
Winn, D.1
Doherty, M.F.2
-
120
-
-
35349010626
-
Solubility of sodium diclofenac in different solvents
-
Zilnik, L. F.; Jazbinsek, A.; Hvala, A.; Vrecer, F.; Klamt, A. Solubility of sodium diclofenac in different solvents Fluid Phase Equilib. 2007, 261, 140
-
(2007)
Fluid Phase Equilib.
, vol.261
, pp. 140
-
-
Zilnik, L.F.1
Jazbinsek, A.2
Hvala, A.3
Vrecer, F.4
Klamt, A.5
-
121
-
-
15744389198
-
Crystallization of a salt of a weak organic acid and base: Solubility relations, supersaturation control and polymorphic behavior
-
Jones, H. P.; Davey, R. J.; Cox, B. G. Crystallization of a salt of a weak organic acid and base: Solubility relations, supersaturation control and polymorphic behavior J. Phys. Chem. B 2005, 109, 5273
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 5273
-
-
Jones, H.P.1
Davey, R.J.2
Cox, B.G.3
-
122
-
-
0037104859
-
Optimal control and simulation of multidimensional crystallization processes
-
Ma, D. L.; Tafti, D. K.; Braatz, R. D. Optimal control and simulation of multidimensional crystallization processes Comput. Chem. Eng. 2002, 26, 1103
-
(2002)
Comput. Chem. Eng.
, vol.26
, pp. 1103
-
-
Ma, D.L.1
Tafti, D.K.2
Braatz, R.D.3
-
123
-
-
22944486762
-
The preparation of the c(10) monocyclic aromatic hydrocarbons
-
Birch, S. F.; Dean, R. A.; Fidler, F. A.; Lowry, R. A. The preparation of the c(10) monocyclic aromatic hydrocarbons J. Am. Chem. Soc. 1949, 71, 1362
-
(1949)
J. Am. Chem. Soc.
, vol.71
, pp. 1362
-
-
Birch, S.F.1
Dean, R.A.2
Fidler, F.A.3
Lowry, R.A.4
-
124
-
-
65449130505
-
Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds
-
Wang, Q.; Ma, P. S.; Wang, C.; Xia, S. Q. Position Group Contribution Method for Predicting the Normal Boiling Point of Organic Compounds Chin. J. Chem. Eng. 2009, 17, 254
-
(2009)
Chin. J. Chem. Eng.
, vol.17
, pp. 254
-
-
Wang, Q.1
Ma, P.S.2
Wang, C.3
Xia, S.Q.4
-
125
-
-
4444342351
-
A group-contribution method for predicting pure component properties of biochemical and safety interest
-
Stefanis, E.; Constantinou, L.; Panayiotou, C. A group-contribution method for predicting pure component properties of biochemical and safety interest Ind. Eng. Chem. Res. 2004, 43, 6253
-
(2004)
Ind. Eng. Chem. Res.
, vol.43
, pp. 6253
-
-
Stefanis, E.1
Constantinou, L.2
Panayiotou, C.3
-
126
-
-
51549100916
-
Position group contribution method for the prediction of critical pressure of organic compounds
-
Wang, Q.; Jia, Q.; Ma, P. Position group contribution method for the prediction of critical pressure of organic compounds J. Chem. Eng. Data 2008, 53, 1877
-
(2008)
J. Chem. Eng. Data
, vol.53
, pp. 1877
-
-
Wang, Q.1
Jia, Q.2
Ma, P.3
-
127
-
-
17644382691
-
Pure component properties from group contribution: Hydrogen-bond basicity, hydrogen-bond acidity, Hildebrand solubility parameter, macroscopic surface tension, dipole moment, refractive index and dielectric constant
-
Sheldon, T. J.; Adjiman, C. S.; Cordiner, J. L. Pure component properties from group contribution: Hydrogen-bond basicity, hydrogen-bond acidity, Hildebrand solubility parameter, macroscopic surface tension, dipole moment, refractive index and dielectric constant Fluid Phase Equilib. 2005, 231, 27
-
(2005)
Fluid Phase Equilib.
, vol.231
, pp. 27
-
-
Sheldon, T.J.1
Adjiman, C.S.2
Cordiner, J.L.3
-
128
-
-
78650292586
-
Prediction of the Enthalpy of Vaporization of Organic Compounds at Their Normal Boiling Point with the Positional Distributive Contribution Method
-
Jia, Q. Z.; Wang, Q. A.; Ma, P. S. Prediction of the Enthalpy of Vaporization of Organic Compounds at Their Normal Boiling Point with the Positional Distributive Contribution Method J. Chem. Eng. Data 2010, 55, 5614
-
(2010)
J. Chem. Eng. Data
, vol.55
, pp. 5614
-
-
Jia, Q.Z.1
Wang, Q.A.2
Ma, P.S.3
-
129
-
-
77955555261
-
Mass connectivity index, a new molecular parameter for the estimation of ionic liquid properties
-
Valderrama, J. O.; Rojas, R. E. Mass connectivity index, a new molecular parameter for the estimation of ionic liquid properties Fluid Phase Equilib. 2010, 297, 107
-
(2010)
Fluid Phase Equilib.
, vol.297
, pp. 107
-
-
Valderrama, J.O.1
Rojas, R.E.2
-
130
-
-
78751539752
-
Use of structure codes (counts) for computing Sadhana (Sd) index of phenylenes and its hexagonal squeezes for QSAR studies
-
Aziz, S.; John, P. E.; Khadikar, P. V. Use of structure codes (counts) for computing Sadhana (Sd) index of phenylenes and its hexagonal squeezes for QSAR studies J. Ind. Chem. Soc. 2010, 87, 1449
-
(2010)
J. Ind. Chem. Soc.
, vol.87
, pp. 1449
-
-
Aziz, S.1
John, P.E.2
Khadikar, P.V.3
-
131
-
-
80055026425
-
Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index
-
Souza, E. S.; Zaramello, L.; Kuhnen, C. A.; Junkes, B. D.; Yunes, R. A.; Heinzen, V. E. F. Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index Int. J. Mol. Sci. 2011, 12, 7250
-
(2011)
Int. J. Mol. Sci.
, vol.12
, pp. 7250
-
-
Souza, E.S.1
Zaramello, L.2
Kuhnen, C.A.3
Junkes, B.D.4
Yunes, R.A.5
Heinzen, V.E.F.6
-
132
-
-
33645315776
-
Application of the electronegativity indices of organic molecules to tasks of chemical informatics
-
Trofimov, M. I.; Smolenskii, E. A. Application of the electronegativity indices of organic molecules to tasks of chemical informatics Russ. Chem. Bull. 2005, 54, 2235
-
(2005)
Russ. Chem. Bull.
, vol.54
, pp. 2235
-
-
Trofimov, M.I.1
Smolenskii, E.A.2
-
133
-
-
33947208939
-
Highly correlating distance-connectivity-based topological indices. 4: Stepwise factor selection-based PCR models for QSPR study of 14 properties of monoalkenes
-
Shamsipur, M.; Hemmateenejad, B.; Ghavami, R.; Sharghi, H. Highly correlating distance-connectivity-based topological indices. 4: Stepwise factor selection-based PCR models for QSPR study of 14 properties of monoalkenes Pol. J. Chem. 2007, 81, 269
-
(2007)
Pol. J. Chem.
, vol.81
, pp. 269
-
-
Shamsipur, M.1
Hemmateenejad, B.2
Ghavami, R.3
Sharghi, H.4
-
134
-
-
84155164224
-
Superaugmented Eccentric Distance Sum Connectivity Indices: Novel Highly Discriminating Topological Descriptors for QSAR/QSPR
-
Gupta, M.; Gupta, S.; Dureja, H.; Madan, A. K. Superaugmented Eccentric Distance Sum Connectivity Indices: Novel Highly Discriminating Topological Descriptors for QSAR/QSPR Chem. Biol. Drug Des. 2012, 79, 38
-
(2012)
Chem. Biol. Drug Des.
, vol.79
, pp. 38
-
-
Gupta, M.1
Gupta, S.2
Dureja, H.3
Madan, A.K.4
-
135
-
-
33646251370
-
Semi-empirical topological index: A tool for QSPR/QSAR studies
-
Junkes, B. D.; Arruda, A. C. S.; Yunes, R. A.; Porto, L. C.; Heinzen, V. E. F. Semi-empirical topological index: A tool for QSPR/QSAR studies J. Mol. Modeling 2005, 11, 128
-
(2005)
J. Mol. Modeling
, vol.11
, pp. 128
-
-
Junkes, B.D.1
Arruda, A.C.S.2
Yunes, R.A.3
Porto, L.C.4
Heinzen, V.E.F.5
-
136
-
-
0037415499
-
Valence topological charge-transfer indices for dipole moments
-
Torrens, F. Valence topological charge-transfer indices for dipole moments Theochem. J. Mol. Struct. 2003, 621, 37
-
(2003)
Theochem. J. Mol. Struct.
, vol.621
, pp. 37
-
-
Torrens, F.1
-
137
-
-
0037150954
-
Application of novel atom-type AI topological indices in the structure-property correlations
-
Ren, B. Y. Application of novel atom-type AI topological indices in the structure-property correlations THEOCHEM: J. Mol. Struct. 2002, 586, 137
-
(2002)
THEOCHEM: J. Mol. Struct.
, vol.586
, pp. 137
-
-
Ren, B.Y.1
-
138
-
-
0037190982
-
The extended Wiener index
-
Li, X. H. The extended Wiener index Chem. Phys. Lett. 2002, 365, 135
-
(2002)
Chem. Phys. Lett.
, vol.365
, pp. 135
-
-
Li, X.H.1
-
139
-
-
68549132527
-
QSPR Flash Point Prediction of Solvents Using Topological Indices for Application in Computer Aided Molecular Design
-
Patel, S. J.; Ng, D.; Mannan, M. S. QSPR Flash Point Prediction of Solvents Using Topological Indices for Application in Computer Aided Molecular Design Ind. Eng. Chem. Res. 2009, 48, 7378
-
(2009)
Ind. Eng. Chem. Res.
, vol.48
, pp. 7378
-
-
Patel, S.J.1
Ng, D.2
Mannan, M.S.3
-
140
-
-
43949119402
-
Prediction of Hansen solubility parameters with a new group-contribution method
-
Stefanis, E.; Panayiotou, C. Prediction of Hansen solubility parameters with a new group-contribution method Int. J. Thermophys. 2008, 29, 568
-
(2008)
Int. J. Thermophys.
, vol.29
, pp. 568
-
-
Stefanis, E.1
Panayiotou, C.2
-
141
-
-
0028483475
-
Computer-aided molecular design of solvents for separation processes
-
Pretel, E. J.; Lopez, P. A.; Bottini, S. B.; Brignole, E. A. Computer-aided molecular design of solvents for separation processes AIChE J. 1994, 40, 1349
-
(1994)
AIChE J.
, vol.40
, pp. 1349
-
-
Pretel, E.J.1
Lopez, P.A.2
Bottini, S.B.3
Brignole, E.A.4
-
142
-
-
0342493311
-
On the development of novel chemicals using a systematic optimization approach. Part II. Solvent design
-
Marcoulaki, E. C.; Kokossis, A. C. On the development of novel chemicals using a systematic optimization approach. Part II. Solvent design Chem. Eng. Sci. 2000, 55, 2547
-
(2000)
Chem. Eng. Sci.
, vol.55
, pp. 2547
-
-
Marcoulaki, E.C.1
Kokossis, A.C.2
-
143
-
-
33747020965
-
Efficient integration of optimal solvent and process design using molecular clustering
-
Papadopoulos, A. I.; Linke, P. Efficient integration of optimal solvent and process design using molecular clustering Chem. Eng. Sci. 2006, 61, 6316
-
(2006)
Chem. Eng. Sci.
, vol.61
, pp. 6316
-
-
Papadopoulos, A.I.1
Linke, P.2
-
144
-
-
77950371744
-
Combined property clustering and GC(+) techniques for process and product design
-
Chemmangattuvalappil, N. G.; Solvason, C. C.; Bommareddy, S.; Eden, M. R. Combined property clustering and GC(+) techniques for process and product design Comput. Chem. Eng. 2010, 34, 582
-
(2010)
Comput. Chem. Eng.
, vol.34
, pp. 582
-
-
Chemmangattuvalappil, N.G.1
Solvason, C.C.2
Bommareddy, S.3
Eden, M.R.4
|