-
1
-
-
0038683348
-
The implications of the fundamentals of shape selectivity for the development of catalysts forthe petroleum and petrochemical industries
-
T.F. Degnan Jr., The implications of the fundamentals of shape selectivity for the development of catalysts forthe petroleum and petrochemical industries, J. Catal. 216 (2003) 32-46.
-
(2003)
J. Catal.
, vol.216
, pp. 32-46
-
-
Degnan, Jr.T.F.1
-
3
-
-
38949203867
-
Towards a molecular understanding of shape selectivity
-
B. Smit, T.L.M. Maesen, Towards a molecular understanding of shape selectivity, Nature 451 (2008) 671-677.
-
(2008)
Nature
, vol.451
, pp. 671-677
-
-
Smit, B.1
Maesen, T.L.M.2
-
4
-
-
54849412282
-
Molecular simulations of zeolites: Adsorption, diffusion, and shape selectivity
-
B. Smit, T.L.M. Maesen, Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity, Chem. Rev. 108 (2008) 4125-4184.
-
(2008)
Chem. Rev.
, vol.108
, pp. 4125-4184
-
-
Smit, B.1
Maesen, T.L.M.2
-
5
-
-
34250621753
-
Using molecularsimulations forscreening of zeolites for separation of CO2/CH4 mixtures
-
R. KrishnaJ.M. van Baten, Using molecularsimulations forscreening of zeolites for separation of CO2/CH4 mixtures, Chem. Eng. J. 133 (2007) 121-131.
-
(2007)
Chem. Eng. J.
, vol.133
, pp. 121-131
-
-
Krishna, R.1
Van Baten, J.M.2
-
6
-
-
29844455827
-
Metal-organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature
-
DOI 10.1021/ja0570032
-
A.R. Millward, O.M. Yaghi, Metal-organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature, J. Am. Chem. Soc. 127 (2005)17998-17999. (Pubitemid 43038450)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.51
, pp. 17998-17999
-
-
Millward, A.R.1
Yaghi, O.M.2
-
7
-
-
41449106701
-
Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks
-
DOI 10.1021/ja076595g
-
K.S. Walton, A.R. Millward, D. Dubbeldam, H. Frost, J.J. Low, O.M. Yaghi, R.Q. Snurr, Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks, J. Am. Chem. Soc. 130 (2008) 406-407. (Pubitemid 351455531)
-
(2008)
Journal of the American Chemical Society
, vol.130
, Issue.2
, pp. 406-407
-
-
Walton, K.S.1
Millward, A.R.2
Dubbeldam, D.3
Frost, H.4
Low, J.J.5
Yaghi, O.M.6
Snurr, R.Q.7
-
8
-
-
39349109812
-
High-throughput synthesis of zeolitic imidazolate frameworks and application to CO2 capture
-
R. Banerjee, A. Phan, B. Wang, C. Knobler, H. Furukawa, M. O'Keeffe, O.M. Yaghi, High-throughput synthesis of zeolitic imidazolate frameworks and application to CO2 capture, Science 319 (2008) 939-994.
-
(2008)
Science
, vol.319
, pp. 939-994
-
-
Banerjee, R.1
Phan, A.2
Wang, B.3
Knobler, C.4
Furukawa, H.5
O'Keeffe, M.6
Yaghi, O.M.7
-
9
-
-
70350334150
-
Synthesis and hydrogen storage properties of Be12(OH)12(1, 3, 5-benzenetribenzoate)4
-
K. Sumida, M.R. Hill, S. Horike, A. Dailly, J.R. Long, Synthesis and hydrogen storage properties of Be12(OH)12(1, 3, 5-benzenetribenzoate)4, J. Am. Chem. Soc. 131 (2009)15120-15121.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 15120-15121
-
-
Sumida, K.1
Hill, M.R.2
Horike, S.3
Dailly, A.4
Long, J.R.5
-
10
-
-
45749143635
-
Broadly hysteretic H2 adsorption in the micro-porous metal-organic framework Co(1, 4-benzenedipyrazolate)
-
H.J. Choi, M. Dinca, J.R. Long, Broadly hysteretic H2 adsorption in the micro-porous metal-organic framework Co(1, 4-benzenedipyrazolate), J. Am. Chem. Soc. 130 (2008) 7450-7848.
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 7450-7848
-
-
Choi, H.J.1
Dinca, M.2
Long, J.R.3
-
12
-
-
78649426499
-
Framework-type determination for zeolite structures in the inorganic crystal structure database
-
S. Yang, M. Lach-hab, I.I. Vaisman, E. Blaisten-Barojas, X. Li, V.L. Karen, Framework-type determination for zeolite structures in the inorganic crystal structure database, J. Phys. Chem. Ref. Data39 (2010) 033102-33145
-
(2010)
J. Phys. Chem. Ref. Data
, vol.39
, pp. 033102-33145
-
-
Yang, S.1
Lach-Hab, M.2
Vaisman, I.I.3
Blaisten-Barojas, E.4
Li, X.5
Karen, V.L.6
-
13
-
-
73849134872
-
Blaisten-Barojas Identifying zeolite frameworks with a machine learning approach
-
(b) S. Yang, M. Lach-hab, I.I. Vaisman, E. Estela Blaisten-Barojas Identifying zeolite frameworks with a machine learning approach J. Phys. Chem. C113 (2009) 21721-21725
-
(2009)
J. Phys. Chem.
, vol.C113
, pp. 21721-21725
-
-
Yang, S.1
Lach-Hab, M.2
Vaisman, I.I.3
Estela, E.4
-
14
-
-
84885124314
-
-
accessed 13.11.2009
-
M.D. Foster, M.M.J. Treacy, http://www.hypotheticalzeolites.net (accessed 13.11.2009).
-
-
-
Foster, M.D.1
Treacy, M.M.J.2
-
16
-
-
73849083929
-
Computational discovery of new zeolite-like materials
-
M.W. Deem, R. Pophale, P.A. Cheeseman, D.J. Earl, Computational discovery of new zeolite-like materials, J. Phys. Chem. C 113 (2009) 21353-21360.
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 21353-21360
-
-
Deem, M.W.1
Pophale, R.2
Cheeseman, P.A.3
Earl, D.J.4
-
18
-
-
15244357310
-
Reticular chemistry: Occurrence and taxonomy of nets and grammar for the design of frameworks
-
DOI 10.1021/ar020022l
-
N.W. Ockwig, O. Delgado-Friedrichs, M. O'Keeffe, O.M. Yaghi, Reticular chemistry: occurrence and taxonomy of nets and grammar for the design of frameworks, Acc. Chem. Res. 38 (2005) 176-182. (Pubitemid 40388096)
-
(2005)
Accounts of Chemical Research
, vol.38
, Issue.3
, pp. 176-182
-
-
Ockwig, N.W.1
Delgado-Friedrichs, O.2
O'Keeffe, M.3
Yaghi, O.M.4
-
19
-
-
84863012812
-
Large-scale screening of hypothetical metal-organic frameworks
-
CE. Wilmer, M. Leaf, C.Y. Lee, O.K. Farha, B.G. Hauser, J.T. Hupp, R.Q. Snurr, Large-scale screening of hypothetical metal-organic frameworks, Nat. Chem. 4 (2012) 83-89.
-
(2012)
Nat. Chem.
, vol.4
, pp. 83-89
-
-
Wilmer, C.E.1
Leaf, M.2
Lee, C.Y.3
Farha, O.K.4
Hauser, B.G.5
Hupp, J.T.6
Snurr, R.Q.7
-
20
-
-
0037289610
-
Molecularsimulations in zeolitic process design
-
B. Smit, R. Krishna, Molecularsimulations in zeolitic process design, Chem. Eng. Sci. 58 (2003) 557-568.
-
(2003)
Chem. Eng. Sci.
, vol.58
, pp. 557-568
-
-
Smit, B.1
Krishna, R.2
-
21
-
-
84862684553
-
In silico screening of carbon-capture materials
-
L-C. Lin, A. Berger, R.L. Martin, J. Kim, J. Swisher, K. Jariwala, C.H. Rycroft, A. Bhown, M.W. Deem, M. Haranczyk, B. Smit, In silico screening of carbon-capture materials, Nat. Mater. 11 (2012) 633-641.
-
(2012)
Nat. Mater.
, vol.11
, pp. 633-641
-
-
Lin, L.-C.1
Berger, A.2
Martin, R.L.3
Kim, J.4
Swisher, J.5
Jariwala, K.6
Rycroft, C.H.7
Bhown, A.8
Deem, M.W.9
Haranczyk, M.10
Smit, B.11
-
22
-
-
32644446398
-
A geometric solution to the largest-free-sphere problem in zeolite frameworks
-
DOI 10.1016/j.micromeso.2005.08.025, PII S1387181105003914
-
M.D. Foster, I. Rivin, M.M.J. Treacy, O. Delgado, A geometric solution to the largest-free-sphere problem in zeolite frameworks, Microporous Mesoporous Mater. 90 (2006) 32-38. (Pubitemid 43244663)
-
(2006)
Microporous and Mesoporous Materials
, vol.90
, Issue.1-3
, pp. 32-38
-
-
Foster, M.D.1
Rivin, I.2
Treacy, M.M.J.3
Friedrichs, O.D.4
-
23
-
-
77952835966
-
Efficient calculation of diffusion limitations in metal organic framework materials: A tool for identifying materials for kinetic separations
-
E. Haldoupis, S. Nair, D.S. Sholl, Efficient calculation of diffusion limitations in metal organic framework materials: a tool for identifying materials for kinetic separations, J. Am. Chem. Soc. 132 (2010) 7528-7539.
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 7528-7539
-
-
Haldoupis, E.1
Nair, S.2
Sholl, D.S.3
-
24
-
-
0033582633
-
Supertetrahedral sulfide crystals with giant cavities and channels
-
H. Li, A. Laine, M. O'Keeffe, O.M. Yaghi, Supertetrahedral sulfide crystals with giant cavities and channels, Science 283 (1999) 1145-1147.
-
(1999)
Science
, vol.283
, pp. 1145-1147
-
-
Li, H.1
Laine, A.2
O'Keeffe, M.3
Yaghi, O.M.4
-
25
-
-
35748936809
-
Calculating geometric surface areas as a characterization tool for metal - Organic frameworks
-
DOI 10.1021/jp074723h
-
T. Düren, F. Millange, G. Férey, K.S. Walton, R.Q. Snurr, Calculating geometric surface areas as a characterization tool for metal-organic frameworks, J. Phys. Chem. C111 (2007) 15350-15356. (Pubitemid 350046055)
-
(2007)
Journal of Physical Chemistry C
, vol.111
, Issue.42
, pp. 15350-15356
-
-
Duren, T.1
Millange, F.2
Ferey, G.3
Walton, K.S.4
Snurr, R.Q.5
-
26
-
-
11144356929
-
Design of new materials for methane storage
-
T. Düren, L. Sarkisov, O.M. Yaghi, R.Q. Snurr, Design of new materials for methane storage, Langumir 20 (2004) 2683-2689.
-
(2004)
Langumir
, vol.20
, pp. 2683-2689
-
-
Düren, T.1
Sarkisov, L.2
Yaghi, O.M.3
Snurr, R.Q.4
-
27
-
-
53749100683
-
A new method to determine pore size and its volume distribution of porous solids having known atomistic configuration
-
D.D. Do, L.F. Herrera, H.D. Do, A new method to determine pore size and its volume distribution of porous solids having known atomistic configuration, J. Colloid Interface Sci. 328 (2008) 110-119.
-
(2008)
J. Colloid Interface Sci.
, vol.328
, pp. 110-119
-
-
Do, D.D.1
Herrera, L.F.2
Do, H.D.3
-
28
-
-
34548021204
-
Three-periodic nets and tilings: Natural tilings for nets
-
DOI 10.1107/S0108767307038287, PII S0108767307038287
-
V.A. Blatov, O. Delgado-Friedrichs, M. O'Keeffe, D.M. Proserpio, Three-periodic nets and tilings: natural tilings for nets, Acta Cryst. A63 (2007) 418-425. (Pubitemid 47283103)
-
(2007)
Acta Crystallographica Section A: Foundations of Crystallography
, vol.63
, Issue.5
, pp. 418-425
-
-
Blatov, V.A.1
Delgado-Friedrichs, O.2
O'Keeffe, M.3
Proserpio, D.M.4
-
29
-
-
84865283532
-
MOFomics computational pore characterization of metal-organic frameworks
-
E.L. First, CA. Floudas, MOFomics computational pore characterization of metal-organic frameworks, Microporous Mesoporous Mater. 165 (2013) 32-39
-
(2013)
Microporous Mesoporous Mater.
, vol.165
, pp. 32-39
-
-
First, E.L.1
Floudas, C.A.2
-
30
-
-
80053242805
-
Computational characterization of zeolite porous networks: An automated approach
-
E.L. First, CE. Gounaris, J. Wei, CA. Floudas, Computational characterization of zeolite porous networks: an automated approach, Phys. Chem. Chem. Phys. 13 (2011)17339-17358.
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 17339-17358
-
-
First, E.L.1
Gounaris, C.E.2
Wei, J.3
Floudas, C.A.4
-
31
-
-
81255190739
-
Computational structure characterisation tools in application to ordered and disordered porous materials
-
L. Sarkisov, A. Harrison, Computational structure characterisation tools in application to ordered and disordered porous materials, Mol. Sim. 37 (2011) 1248-1257.
-
(2011)
Mol. Sim.
, vol.37
, pp. 1248-1257
-
-
Sarkisov, L.1
Harrison, A.2
-
32
-
-
78149462446
-
Automatic structure analysis in high-throughput characterization of porous materials
-
M. Haranczyk, J.A. Sethian, Automatic structure analysis in high-throughput characterization of porous materials, J. Chem. Theory Comput. 6 (2010) 3472-3480.
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 3472-3480
-
-
Haranczyk, M.1
Sethian, J.A.2
-
33
-
-
84865196612
-
Accelerating analysis of void space in porous materials on multicore and GPU platforms
-
R.L. Martin, Prabhat, D.D. Donofrio, JA Sethian, M. Haranczyk, Accelerating analysis of void space in porous materials on multicore and GPU platforms, Int. J. High Perform. Comput. Appl. 26 (2012)347-357.
-
(2012)
Int. J. High Perform. Comput. Appl.
, vol.26
, pp. 347-357
-
-
Martin, R.L.1
Donofrio, D.P.D.2
Sethian, J.A.3
Haranczyk, M.4
-
34
-
-
80054003640
-
Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials
-
T.F. Willems, C.H. Rycroft, M. Kazi, J.C Meza, M. Haranczyk, Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials, Microporous Mesoporous Mater. 149 (2012) 134-141.
-
(2012)
Microporous Mesoporous Mater.
, vol.149
, pp. 134-141
-
-
Willems, T.F.1
Rycroft, C.H.2
Kazi, M.3
Meza, J.C.4
Haranczyk, M.5
-
35
-
-
0003760944
-
-
Wiley
-
A. Okabe, B. Boots, K. Sugihara, S. Nok Chiu, Spatial Tessellations: Concepts and Applications of Voronoi Diagrams, Wiley, 2000.
-
(2000)
Spatial Tessellations: Concepts and Applications of Voronoi Diagrams
-
-
Okabe, A.1
Boots, B.2
Sugihara, K.3
Nok Chiu, S.4
-
36
-
-
84863393901
-
Addressing challenges of identifying geometrically diverse sets of crystalline porous materials
-
R.L. Martin, B. Smit, M. Haranczyk, Addressing challenges of identifying geometrically diverse sets of crystalline porous materials, J. Chem. Inf. Model. 52 (2012)308-318.
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 308-318
-
-
Martin, R.L.1
Smit, B.2
Haranczyk, M.3
-
37
-
-
84885141988
-
-
Zeo++ February 1, 2013
-
Zeo++, available at: http://www.carboncapturematerials.org/Zeo++ (February 1, 2013).
-
-
-
-
38
-
-
85031077739
-
-
Original library June 1st, 2010
-
Original library available at http://math.lbl.gov/voro++/(June 1st, 2010).
-
-
-
-
39
-
-
84885153668
-
-
The modified library discussed here is available from the authors upon request
-
The modified library discussed here is available from the authors upon request.
-
-
-
-
41
-
-
11444267774
-
Voronoi-Dirichlet polyhedra in crystal chemistry: Theory and applications
-
DOI 10.1080/08893110412331323170
-
V.A. Blatov, Voronoi-Dirichlet polyhedra in crystal chemistry: theory and applications, Cryst. Rev. 10 (2004) 249-318. (Pubitemid 40079272)
-
(2004)
Crystallography Reviews
, vol.10
, Issue.4
, pp. 249-318
-
-
Blatov, V.A.1
-
42
-
-
0038341708
-
Polyhedral representation of voids in the sodium-free sublattice of the crystal structure of NaAlSiO4 zeolite
-
V.A. Blatov, A.P. Shevchenko, Polyhedral representation of voids in the sodium-free sublattice of the crystal structure of NaAlSiO4 zeolite, Acta Cryst. A59 (2003)34-44.
-
(2003)
Acta Cryst.
, vol.A59
, pp. 34-44
-
-
Blatov, V.A.1
Shevchenko, A.P.2
-
43
-
-
10844241458
-
Computer simulation study of intermolecular voids in unsaturated phosphatidylcholine lipid bilayers
-
M.G. Alinchenko, A.V. Anikeenko, N.N. Medvedev, V.P. Voloshin, M. Mezei, P. Jedlovszky, Computer simulation study of intermolecular voids in unsaturated phosphatidylcholine lipid bilayers, J. Phys. Chem. B 108 (2004) 19056-19067.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 19056-19067
-
-
Alinchenko, M.G.1
Anikeenko, A.V.2
Medvedev, N.N.3
Voloshin, V.P.4
Mezei, M.5
Jedlovszky, P.6
-
44
-
-
33845342571
-
Analysis of migration paths in fast-ion conductors with Voronoi-Dirichlet partition
-
DOI 10.1107/S0108768106039425
-
V.A. Blatov, G.D. Ilyushin, O.A. Blatova, N.A. Anurova, A.K. Ivanov-Schits, L.N. Dem'yanets, Analysis of migration paths in fast-ion conductors with Voronoi-Dirichlet partition, Acta Cryst. B 62 (2006) 1010-1018. (Pubitemid 44878872)
-
(2006)
Acta Crystallographica Section B: Structural Science
, vol.62
, Issue.6
, pp. 1010-1018
-
-
Blatov, V.A.1
Ilyushin, G.D.2
Blatova, O.A.3
Anurova, N.A.4
Ivanov-Schits, A.K.5
Dem'yanets, L.N.6
-
45
-
-
84882609408
-
From rays to structures: Representation and selection of void structures in zeolites using stochastic methods
-
submitted for publication
-
A. Jones, C Ostrouchov, M. Haranczyk, E. Iglesia, From rays to structures: representation and selection of void structures in zeolites using stochastic methods, Microporous Mesoporous Mater. (2013) (submitted for publication).
-
(2013)
Microporous Mesoporous Mater.
-
-
Jones, A.1
Ostrouchov, C.2
Haranczyk, M.3
Iglesia, E.4
-
46
-
-
0001060946
-
Network approach to void percolation in a pack of unequal spheres
-
S.C vanderMarck, Network approach to void percolation in a pack of unequal spheres, Phys. Rev. Lett. 77 (1996) 1785-1788.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 1785-1788
-
-
Vandermarck, S.C.1
-
47
-
-
34147120474
-
A note on two problems in connexion with graphs
-
E.W. Dijkstra, A note on two problems in connexion with graphs, Numerische Mathematik 1 (1959) 269-271.
-
(1959)
Numerische Mathematik
, vol.1
, pp. 269-271
-
-
Dijkstra, E.W.1
-
49
-
-
5344244908
-
Chemical similarity searching
-
P. Willett, J.M. Barnard, G.M. Downs, Chemical similarity searching, J. Chem. Inf. Comput. Sci. 38 (1998) 983-996 (Pubitemid 128591261)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.6
, pp. 983-996
-
-
Willett, P.1
Barnard, J.M.2
Downs, G.M.3
-
50
-
-
0001232509
-
On the properties of bit string-based measures of chemical similarity
-
D.R. Flower, On the properties of bit string-based measures of chemical similarity, J. Chem. Inf. Comput. Sci. 38 (1998)379-386. (Pubitemid 128594448)
-
(1998)
Journal of Chemical Information and Computer Sciences
, vol.38
, Issue.3
, pp. 379-386
-
-
Flower, D.R.1
-
51
-
-
42149176773
-
Comparison of similarity coefficients for clustering and compound selection
-
DOI 10.1021/ci700413a
-
M. Haranczyk, J. Holliday, Comparison of similarity coefficients for clustering and compound selection, J. Chem. Inf. Model. 48 (2008) 498-508. (Pubitemid 351535419)
-
(2008)
Journal of Chemical Information and Modeling
, vol.48
, Issue.3
, pp. 498-508
-
-
Haranczyk, M.1
Holliday, J.2
-
52
-
-
66249099177
-
Comparison of non-binary similarity coefficients for similarity searching, clustering and compound selection
-
A. Al Khalifa, M. Haranczyk, J. Holliday, Comparison of non-binary similarity coefficients for similarity searching, clustering and compound selection, J. Chem. Inf. Model. 49 (2009) 1193-1201.
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 1193-1201
-
-
Al Khalifa, A.1
Haranczyk, M.2
Holliday, J.3
-
54
-
-
0001368374
-
Distribution de la flore alpine dans le Bassin des Dranses et dans quelques regions voisines
-
P. Jaccard, Distribution de la flore alpine dans le Bassin des Dranses et dans quelques regions voisines, Bull. Soc. Vaud. Sci. Nat. 37 (1901) 241-272
-
(1901)
Bull. Soc. Vaud. Sci. Nat.
, vol.37
, pp. 241-272
-
-
Jaccard, P.1
-
55
-
-
0036567220
-
A modification of the Jaccard-Tanimoto similarity index for diverse selection of chemical compounds using binary strings
-
DOI 10.1198/004017002317375064
-
MA Fligner, J.S. Verducci, P.E. Blower, Jaccard/Tanimoto similarity index for diverse selection of chemical compounds using binary strings, Technometrics 44 (2002)110-119. (Pubitemid 34537163)
-
(2002)
Technometrics
, vol.44
, Issue.2
, pp. 110-119
-
-
Fligner, M.A.1
Verducci, J.S.2
Blower, P.E.3
-
56
-
-
0000629279
-
Mathematical contributions to the theory of evolution. III: Regression, heredity, and panmixia
-
K. Pearson, Mathematical contributions to the theory of evolution. III: regression, heredity, and panmixia, Philos. Trans. R. Soc. Lond., Ser. A 187 (1896) 253-318.
-
(1896)
Philos. Trans. R. Soc. Lond., Ser. A
, vol.187
, pp. 253-318
-
-
Pearson, K.1
|