-
3
-
-
67650905981
-
-
Tranter, R. L., Design and Analysis in Chemical Research, CRC Press, Sheffield, U. K. (2000).
-
Tranter, R. L., "Design and Analysis in Chemical Research", CRC Press, Sheffield, U. K. (2000).
-
-
-
-
4
-
-
0022040955
-
Organocobalt Compounds in Pyridine Synmeses - An Example for Structure-Activity Relations in Homogeneous Catalysis
-
Bönnemann, H., "Organocobalt Compounds in Pyridine Synmeses - An Example for Structure-Activity Relations in Homogeneous Catalysis", Angew. Chem. Int. Ed. Engl., 24, pp. 248-262 (1985).
-
(1985)
Angew. Chem. Int. Ed. Engl
, vol.24
, pp. 248-262
-
-
Bönnemann, H.1
-
5
-
-
0242669328
-
A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites
-
Cooney, K. D., et al., "A Priori Assessment of the Stereoelectronic Profile of Phosphines and Phosphites", J. Am. Chem. Soc, 125, pp. 4318-4324 (2003).
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 4318-4324
-
-
Cooney, K.D.1
-
6
-
-
33749594211
-
In Silico Design in Homogeneous Catalysis Using Descriptor Modeling
-
Burello, E., and G. Rothenberg, "In Silico Design in Homogeneous Catalysis Using Descriptor Modeling", Int. J. Mol Sci., 7, pp. 375-404 (2006).
-
(2006)
Int. J. Mol Sci
, vol.7
, pp. 375-404
-
-
Burello, E.1
Rothenberg, G.2
-
7
-
-
0003677229
-
-
Springer Verlag, New York, NY
-
Diestel, R., "Graph Theory", Springer Verlag, New York, NY (2000).
-
(2000)
Graph Theory
-
-
Diestel, R.1
-
8
-
-
29144455068
-
Topological Mapping of Bidentate Ligands: A Fast Approach for Screening Homogeneous Catalysts
-
Burello, E., and G. Rothenberg, "Topological Mapping of Bidentate Ligands: A Fast Approach for Screening Homogeneous Catalysts", Adv. Synth. Catal, 347, pp. 1969-1977 (2005).
-
(2005)
Adv. Synth. Catal
, vol.347
, pp. 1969-1977
-
-
Burello, E.1
Rothenberg, G.2
-
9
-
-
0009746572
-
Gold Catalysts Prepared by Coprecipitation for Low-Temperature Oxidation of Hydrogen and of Carbon Monoxide
-
Haruta, M., et al., "Gold Catalysts Prepared by Coprecipitation for Low-Temperature Oxidation of Hydrogen and of Carbon Monoxide", J. Catal, 115, pp. 301-309 (1989).
-
(1989)
J. Catal
, vol.115
, pp. 301-309
-
-
Haruta, M.1
-
10
-
-
33645108430
-
Clean Diesel Power Via Microwave Susceptible Oxidation Catalysts
-
Beckers, J., et al., "Clean Diesel Power Via Microwave Susceptible Oxidation Catalysts", Chem. Phys. Chem., 7, pp. 747-755 (2006).
-
(2006)
Chem. Phys. Chem
, vol.7
, pp. 747-755
-
-
Beckers, J.1
-
11
-
-
0242551216
-
How to Design Diverse Libraries of Solid Catalysts
-
Klanner, C, et al., "How to Design Diverse Libraries of Solid Catalysts", QSAR Comb. Sci., 22, pp. 729-736 (2003).
-
(2003)
QSAR Comb. Sci
, vol.22
, pp. 729-736
-
-
Klanner, C.1
-
12
-
-
16444367472
-
Design of Discovery Libraries for Solids Based on QSAR Models
-
Farrusseng, D., et al., "Design of Discovery Libraries for Solids Based on QSAR Models", QSAR Comb. Sci., 24, pp. 78-93 (2005).
-
(2005)
QSAR Comb. Sci
, vol.24
, pp. 78-93
-
-
Farrusseng, D.1
-
13
-
-
0038487623
-
Feedforward Neural Networks in Catalysis. A Tool for the Approximation of the Dependency of Yield on Catalyst Composition, and for Knowledge Extraction
-
Holena, M., and M. Baerns, "Feedforward Neural Networks in Catalysis. A Tool for the Approximation of the Dependency of Yield on Catalyst Composition, and for Knowledge Extraction", Catalysis Today, 81, pp. 485-494 (2003).
-
(2003)
Catalysis Today
, vol.81
, pp. 485-494
-
-
Holena, M.1
Baerns, M.2
-
14
-
-
9644259139
-
Using Artificial Neural Networks to Boost High-Throughput Discovery in Heterogeneous Catalysis
-
Baumes, L., et al., "Using Artificial Neural Networks to Boost High-Throughput Discovery in Heterogeneous Catalysis", QSAR Comb. Sci., 23, pp. 767-778 (2004).
-
(2004)
QSAR Comb. Sci
, vol.23
, pp. 767-778
-
-
Baumes, L.1
-
15
-
-
7244231197
-
The Development of Descriptors for Solids: Teaching "Catalytic Intuition" To a Computer
-
Klanner, C, et al., "The Development of Descriptors for Solids: Teaching "Catalytic Intuition" To a Computer", Angew. Chem. Int. ed., 43, pp. 5347-5349 (2004).
-
(2004)
Angew. Chem. Int. ed
, vol.43
, pp. 5347-5349
-
-
Klanner, C.1
-
16
-
-
50849100702
-
Predictive Modeling of Electrocatalyst Structure Based on Structure-to-Property Correlations of X-Ray Photoelectron Spectroscopic and Electrochemical Measurements
-
Artyushkova, K., et al., "Predictive Modeling of Electrocatalyst Structure Based on Structure-to-Property Correlations of X-Ray Photoelectron Spectroscopic and Electrochemical Measurements", Langmuir, 24, pp. 9082-9088 (2008).
-
(2008)
Langmuir
, vol.24
, pp. 9082-9088
-
-
Artyushkova, K.1
-
17
-
-
0037112684
-
Application of Artificial Neural Networks to Combinatorial Catalysis: Modeling and Predicting ODHE Catalysts
-
Corma, A., et at., "Application of Artificial Neural Networks to Combinatorial Catalysis: Modeling and Predicting ODHE Catalysts", Chem. Phys. Chem., 3, pp. 939-945 (2002).
-
(2002)
Chem. Phys. Chem
, vol.3
, pp. 939-945
-
-
Corma, A.1
et at2
-
18
-
-
33846807662
-
Soft Computing Techniques Applied to Combinatorial Catalysis: A New Approach for the Discovery and Optimization of Catalytic Materials
-
Serra, J. M., et al., "Soft Computing Techniques Applied to Combinatorial Catalysis: A New Approach for the Discovery and Optimization of Catalytic Materials", QSAR Comb. Sci., 26, pp. 11-26 (2007).
-
(2007)
QSAR Comb. Sci
, vol.26
, pp. 11-26
-
-
Serra, J.M.1
-
19
-
-
0035843136
-
Combinatorial and Computational Challenges for Biocatalyst Design
-
Arnold, F. H., "Combinatorial and Computational Challenges for Biocatalyst Design", Nature, 409, pp. 253-257 (2001).
-
(2001)
Nature
, vol.409
, pp. 253-257
-
-
Arnold, F.H.1
-
20
-
-
33645781503
-
Directed Evolution Strategies for Improved Enzymatic Performance
-
Edward, G. H., and A. D. Paul, "Directed Evolution Strategies for Improved Enzymatic Performance", Microb. Cell Fact., 4, p. 29 (2005).
-
(2005)
Microb. Cell Fact
, vol.4
, pp. 29
-
-
Edward, G.H.1
Paul, A.D.2
-
21
-
-
0037059061
-
Combining Computational and Experimental Screening for Rapid Optimization of Protein Properties
-
Hayes, R. J., et al., "Combining Computational and Experimental Screening for Rapid Optimization of Protein Properties", Proc. Natl. Acad. Sci. USA, 99, pp. 15926-15931 (2002).
-
(2002)
Proc. Natl. Acad. Sci. USA
, vol.99
, pp. 15926-15931
-
-
Hayes, R.J.1
-
22
-
-
0035807809
-
Enzyme-Like Proteins by Computational Design
-
Bolon, D. N., and S. L. Mayo, "Enzyme-Like Proteins by Computational Design", Proc. Natl Acad. Sci. USA, 98, pp. 14274-14279 (2001).
-
(2001)
Proc. Natl Acad. Sci. USA
, vol.98
, pp. 14274-14279
-
-
Bolon, D.N.1
Mayo, S.L.2
-
23
-
-
3042655537
-
Computational Design of a Biologically Active Enzyme
-
Dwyer, M. A., et al., "Computational Design of a Biologically Active Enzyme", Science, 304, pp. 1967-1971 (2004).
-
(2004)
Science
, vol.304
, pp. 1967-1971
-
-
Dwyer, M.A.1
-
24
-
-
18844410540
-
Computationally Designed Variants of Escherichia Coli Chorismate Mutase Show Altered Catalytic: Activity
-
Lassila, J. K., et al, "Computationally Designed Variants of Escherichia Coli Chorismate Mutase Show Altered Catalytic: Activity", PEDS, 18, pp. 161-163 (2005).
-
(2005)
PEDS
, vol.18
, pp. 161-163
-
-
Lassila, J.K.1
-
25
-
-
18244373419
-
Computational Thermostabilization of an Enzyme
-
Korkegian, A., et al, "Computational Thermostabilization of an Enzyme", Science, 308, pp. 857-860 (2005).
-
(2005)
Science
, vol.308
, pp. 857-860
-
-
Korkegian, A.1
-
26
-
-
0033749212
-
Classification and Regression Trees: A Powerful yet Simple Technique for Ecological Data Analysis
-
Death, G., and K. E. Fabricius, "Classification and Regression Trees: A Powerful yet Simple Technique for Ecological Data Analysis", Ecology, 81, pp. 3178-3192 (2000).
-
(2000)
Ecology
, vol.81
, pp. 3178-3192
-
-
Death, G.1
Fabricius, K.E.2
-
27
-
-
0002980086
-
Learning Classification Trees
-
Buntine, W., "Learning Classification Trees", Stat. Comp., 2, pp. 63-73 (1992).
-
(1992)
Stat. Comp
, vol.2
, pp. 63-73
-
-
Buntine, W.1
-
28
-
-
4043137356
-
A Tutorial on Support Vector Regression
-
Smola, A. J., and B. Schölkopf, "A Tutorial on Support Vector Regression", Stat. Comp., 14, pp. 199-222 (2004).
-
(2004)
Stat. Comp
, vol.14
, pp. 199-222
-
-
Smola, A.J.1
Schölkopf, B.2
-
29
-
-
46249099027
-
-
MIT Press, Cambridge, MA
-
iSchölkopf, B., and A. J. Smola, "Learning with Kernels: Support Vector Machines, Regularization, Optimization, and Beyond", MIT Press, Cambridge, MA (2002).
-
(2002)
Learning with Kernels: Support Vector Machines, Regularization, Optimization, and Beyond
-
-
iSchölkopf, B.1
Smola, A.J.2
-
30
-
-
0041633683
-
Can Artificial Neural Networks Help the Experimentation in Catalysis
-
Serra, J. M., et al, "Can Artificial Neural Networks Help the Experimentation in Catalysis", Catalysis Today, 81, pp. 393-403 (2003).
-
(2003)
Catalysis Today
, vol.81
, pp. 393-403
-
-
Serra, J.M.1
-
31
-
-
0034564603
-
Artificial Neural Networks Fundamentals, Computing, Design, and Application
-
Basheer, I. A., and M. Hajmeer, "Artificial Neural Networks Fundamentals, Computing, Design, and Application", J. Microbiol Metk, 43, pp. 3-31 (2000).
-
(2000)
J. Microbiol Metk
, vol.43
, pp. 3-31
-
-
Basheer, I.A.1
Hajmeer, M.2
-
33
-
-
11144325691
-
Partial Least-Squares Regression: A Tutorial
-
Geladi, P., and B. R. Kowalski, "Partial Least-Squares Regression: A Tutorial", Anal Chim. Acta, 185, pp. 1-17 (1986).
-
(1986)
Anal Chim. Acta
, vol.185
, pp. 1-17
-
-
Geladi, P.1
Kowalski, B.R.2
-
34
-
-
45949123735
-
Principal Component Analysis
-
Wold, S., et al, "Principal Component Analysis", Chemom. Intell Lab. Syst., 2, pp. 37-52 (1987).
-
(1987)
Chemom. Intell Lab. Syst
, vol.2
, pp. 37-52
-
-
Wold, S.1
-
35
-
-
20044372013
-
Ligand Descriptor Analysis in Nickel-Catalysed Hydrocyanation: A Combined Experimental and Theoretical Study
-
Burello, E., et al., "Ligand Descriptor Analysis in Nickel-Catalysed Hydrocyanation: A Combined Experimental and Theoretical Study", Adv. Synth. Catal, 347, pp. 803-810 (2005).
-
(2005)
Adv. Synth. Catal
, vol.347
, pp. 803-810
-
-
Burello, E.1
-
36
-
-
55049104808
-
Selective Hydrogen Oxidation Catalysts Via Genetic Algorithms
-
Beckers, J., et al., "Selective Hydrogen Oxidation Catalysts Via Genetic Algorithms", Adv. Synth. Catal, 350, pp. 2237-2249 (2008).
-
(2008)
Adv. Synth. Catal
, vol.350
, pp. 2237-2249
-
-
Beckers, J.1
-
37
-
-
34548091283
-
Combinatorial and High-Throughput Materials Science
-
Maier, W. R., et al., "Combinatorial and High-Throughput Materials Science", Angew. Chem. Int. ed., 46, pp. 6016-6067 (2007).
-
(2007)
Angew. Chem. Int. ed
, vol.46
, pp. 6016-6067
-
-
Maier, W.R.1
-
38
-
-
0038724207
-
The Importance of Being Earnest: Validation Is the Absolute Essential for Successful Application and Interpretation of QSPR Models
-
Tropsha, A., et al., "The Importance of Being Earnest: Validation Is the Absolute Essential for Successful Application and Interpretation of QSPR Models", QSAR Comb. Sci., 22, pp. 69-77 (2003).
-
(2003)
QSAR Comb. Sci
, vol.22
, pp. 69-77
-
-
Tropsha, A.1
-
40
-
-
0034578786
-
The Bootstrap: A Tutorial
-
Wehrens, R., et al, "The Bootstrap: A Tutorial", Chemom. Intell. Lab. Syst., 54, pp. 35-52 (2000).
-
(2000)
Chemom. Intell. Lab. Syst
, vol.54
, pp. 35-52
-
-
Wehrens, R.1
-
41
-
-
0042355453
-
Rational Selection of Training and Test Sets for the Development of Validated QSAR Models
-
Golbraikh, A., et al, "Rational Selection of Training and Test Sets for the Development of Validated QSAR Models", J. Computer-Aided Molec. Design, 17, pp. 241-253 (2003).
-
(2003)
J. Computer-Aided Molec. Design
, vol.17
, pp. 241-253
-
-
Golbraikh, A.1
-
42
-
-
33644594632
-
Design and Assembly of Virtual Homogeneous Catalyst Libraries - Towards in Silico Catalyst Optimization
-
Hageman, J. A., et al, "Design and Assembly of Virtual Homogeneous Catalyst Libraries - Towards in Silico Catalyst Optimization", Adv. Synth. Catal., 348, pp. 361-369 (2006).
-
(2006)
Adv. Synth. Catal
, vol.348
, pp. 361-369
-
-
Hageman, J.A.1
-
43
-
-
60849111404
-
Backbone Diversity Analysis in Catalyst Design
-
Maldonado, A. G., et al, "Backbone Diversity Analysis in Catalyst Design", Adv. Synth. Catal, 351, pp. 387-396 (2009).
-
(2009)
Adv. Synth. Catal
, vol.351
, pp. 387-396
-
-
Maldonado, A.G.1
|