-
1
-
-
84925276423
-
2 from 2000 to 2010
-
2 from 2000 to 2010 Nature 2015, 519, 339-343 10.1038/nature14240
-
(2015)
Nature
, vol.519
, pp. 339-343
-
-
Feldman, D.R.1
Collins, W.D.2
Gero, P.J.3
Torn, M.S.4
Mlawer, E.J.5
Shippert, T.R.6
-
3
-
-
37849007895
-
Progress in Carbon Dioxide Separation and Capture: A Review
-
Yang, H.; Xu, Z.; Fan, M.; Gupta, R.; Slimane, R. B.; Bland, A. E.; Wright, I. Progress in Carbon Dioxide Separation and Capture: A Review J. Environ. Sci. 2008, 20, 14-27 10.1016/S1001-0742(08)60002-9
-
(2008)
J. Environ. Sci.
, vol.20
, pp. 14-27
-
-
Yang, H.1
Xu, Z.2
Fan, M.3
Gupta, R.4
Slimane, R.B.5
Bland, A.E.6
Wright, I.7
-
4
-
-
77956018113
-
Carbon Dioxide Capture: Prospects for New Materials
-
D'Alessandro, D. M.; Smit, B.; Long, J. R. Carbon Dioxide Capture: Prospects for New Materials Angew. Chem., Int. Ed. 2010, 49, 6058-6082 10.1002/anie.201000431
-
(2010)
Angew. Chem., Int. Ed.
, vol.49
, pp. 6058-6082
-
-
D'Alessandro, D.M.1
Smit, B.2
Long, J.R.3
-
5
-
-
84856970819
-
Carbon Dioxide Capture in Metal-Organic Frameworks
-
Sumida, K.; Rogow, D. L.; Mason, J. A.; McDonald, T. M.; Bloch, E. D.; Herm, Z. R.; Bae, T.-H.; Long, J. R. Carbon Dioxide Capture in Metal-Organic Frameworks Chem. Rev. 2012, 112, 724-781 10.1021/cr2003272
-
(2012)
Chem. Rev.
, vol.112
, pp. 724-781
-
-
Sumida, K.1
Rogow, D.L.2
Mason, J.A.3
McDonald, T.M.4
Bloch, E.D.5
Herm, Z.R.6
Bae, T.-H.7
Long, J.R.8
-
7
-
-
65349147700
-
The Pervasive Chemistry of Metal-Organic Frameworks
-
Long, J. R.; Yaghi, O. M. The Pervasive Chemistry of Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1213-1214 10.1039/b903811f
-
(2009)
Chem. Soc. Rev.
, vol.38
, pp. 1213-1214
-
-
Long, J.R.1
Yaghi, O.M.2
-
8
-
-
0034830906
-
Modular Chemistry: Secondary Building Units as a Basis for the Design of Highly Porous and Robust Metal-Organic Carboxylate Frameworks
-
Eddaoudi, M.; Moler, D. B.; Li, H.; Chen, B.; Reineke, T. M.; O'Keeffe, M.; Yaghi, O. M. Modular Chemistry: Secondary Building Units as a Basis for the Design of Highly Porous and Robust Metal-Organic Carboxylate Frameworks Acc. Chem. Res. 2001, 34, 319-330 10.1021/ar000034b
-
(2001)
Acc. Chem. Res.
, vol.34
, pp. 319-330
-
-
Eddaoudi, M.1
Moler, D.B.2
Li, H.3
Chen, B.4
Reineke, T.M.5
O'Keeffe, M.6
Yaghi, O.M.7
-
9
-
-
38149015564
-
Hybrid Porous Solids: Past, Present, Future
-
Ferey, G. Hybrid Porous Solids: Past, Present, Future Chem. Soc. Rev. 2008, 37, 191-214 10.1039/B618320B
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 191-214
-
-
Ferey, G.1
-
10
-
-
73249121017
-
Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach
-
Yazaydln, A. Ö.; Snurr, R. Q.; Park, T.-H.; Koh, K.; Liu, J.; LeVan, M. D.; Benin, A. I.; Jakubczak, P.; Lanuza, M.; Galloway, D. B.; Low, J. J.; Willis, R. R. Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach J. Am. Chem. Soc. 2009, 131, 18198-18199 10.1021/ja9057234
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 18198-18199
-
-
Yazaydln, A.Ö.1
Snurr, R.Q.2
Park, T.-H.3
Koh, K.4
Liu, J.5
LeVan, M.D.6
Benin, A.I.7
Jakubczak, P.8
Lanuza, M.9
Galloway, D.B.10
Low, J.J.11
Willis, R.R.12
-
11
-
-
70349502561
-
Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources
-
Choi, S.; Drese, J. H.; Jones, C. W. Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources ChemSusChem 2009, 2, 796-854 10.1002/cssc.200900036
-
(2009)
ChemSusChem
, vol.2
, pp. 796-854
-
-
Choi, S.1
Drese, J.H.2
Jones, C.W.3
-
12
-
-
82455219362
-
Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture
-
Bae, Y. S.; Snurr, R. Q. Development and Evaluation of Porous Materials for Carbon Dioxide Separation and Capture Angew. Chem., Int. Ed. 2011, 50, 11586-11596 10.1002/anie.201101891
-
(2011)
Angew. Chem., Int. Ed.
, vol.50
, pp. 11586-11596
-
-
Bae, Y.S.1
Snurr, R.Q.2
-
13
-
-
84925263391
-
2 in Diamine-Appended Metal-Organic Frameworks
-
2 in Diamine-Appended Metal-Organic Frameworks Nature 2015, 519, 303-308 10.1038/nature14327
-
(2015)
Nature
, vol.519
, pp. 303-308
-
-
McDonald, T.M.1
Mason, J.A.2
Kong, X.Q.3
Bloch, E.D.4
Gygi, D.5
Dani, A.6
Crocella, V.7
Giordanino, F.8
Odoh, S.O.9
Drisdell, W.S.10
Vlaisavljevich, B.11
Dzubak, A.L.12
Poloni, R.13
Schnell, S.K.14
Planas, N.15
Lee, K.16
Pascal, T.17
Wan, L.W.F.18
Prendergast, D.19
Neaton, J.B.20
Smit, B.21
Kortright, J.B.22
Gagliardi, L.23
Bordiga, S.24
Reimer, J.A.25
Long, J.R.26
more..
-
14
-
-
80052693097
-
2 Adsorption for the Dobdc Series of Metal-Organic Frameworks
-
2 Adsorption for the Dobdc Series of Metal-Organic Frameworks Langmuir 2011, 27, 11451-11456 10.1021/la201774x
-
(2011)
Langmuir
, vol.27
, pp. 11451-11456
-
-
Liu, J.1
Benin, A.I.2
Furtado, A.M.B.3
Jakubczak, P.4
Willis, R.R.5
LeVan, M.D.6
-
16
-
-
77956603777
-
Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?
-
Keskin, S.; van Heest, T. M.; Sholl, D. S. Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations? ChemSusChem 2010, 3, 879-891 10.1002/cssc.201000114
-
(2010)
ChemSusChem
, vol.3
, pp. 879-891
-
-
Keskin, S.1
Van Heest, T.M.2
Sholl, D.S.3
-
17
-
-
84896532192
-
Water Adsorption in Porous Metal-Organic Frameworks and Related Materials
-
Furukawa, H.; Gandara, F.; Zhang, Y.-B.; Jiang, J.; Queen, W. L.; Hudson, M. R.; Yaghi, O. M. Water Adsorption in Porous Metal-Organic Frameworks and Related Materials J. Am. Chem. Soc. 2014, 136, 4369-4381 10.1021/ja500330a
-
(2014)
J. Am. Chem. Soc.
, vol.136
, pp. 4369-4381
-
-
Furukawa, H.1
Gandara, F.2
Zhang, Y.-B.3
Jiang, J.4
Queen, W.L.5
Hudson, M.R.6
Yaghi, O.M.7
-
18
-
-
84908243010
-
Water Stability and Adsorption in Metal-Organic Frameworks
-
Burtch, N. C.; Jasuja, H.; Walton, K. S. Water Stability and Adsorption in Metal-Organic Frameworks Chem. Rev. 2014, 114, 10575-10612 10.1021/cr5002589
-
(2014)
Chem. Rev.
, vol.114
, pp. 10575-10612
-
-
Burtch, N.C.1
Jasuja, H.2
Walton, K.S.3
-
19
-
-
84951987276
-
Efficient Identification of Hydrophobic MOFs: Application in the Capture of Toxic Industrial Chemicals
-
Moghadam, P. Z.; Fairen-Jimenez, D.; Snurr, R. Q. Efficient Identification of Hydrophobic MOFs: Application in the Capture of Toxic Industrial Chemicals J. Mater. Chem. A 2016, 4, 529-536 10.1039/C5TA06472D
-
(2016)
J. Mater. Chem. A
, vol.4
, pp. 529-536
-
-
Moghadam, P.Z.1
Fairen-Jimenez, D.2
Snurr, R.Q.3
-
20
-
-
84963540033
-
Optimization of Two-Stage Pressure/Vacuum Swing Adsorption with Variable Dehydration Level for Postcombustion Carbon Capture
-
Leperi, K. T.; Snurr, R. Q.; You, F. Optimization of Two-Stage Pressure/Vacuum Swing Adsorption with Variable Dehydration Level for Postcombustion Carbon Capture Ind. Eng. Chem. Res. 2016, 55, 3338-3350 10.1021/acs.iecr.5b03122
-
(2016)
Ind. Eng. Chem. Res.
, vol.55
, pp. 3338-3350
-
-
Leperi, K.T.1
Snurr, R.Q.2
You, F.3
-
21
-
-
84904744894
-
High-Throughput Computational Screening of Metal-Organic Frameworks
-
Colon, Y. J.; Snurr, R. Q. High-Throughput Computational Screening of Metal-Organic Frameworks Chem. Soc. Rev. 2014, 43, 5735-5749 10.1039/C4CS00070F
-
(2014)
Chem. Soc. Rev.
, vol.43
, pp. 5735-5749
-
-
Colon, Y.J.1
Snurr, R.Q.2
-
22
-
-
84896339734
-
High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature
-
Colon, Y. J.; Fairen-Jimenez, D.; Wilmer, C. E.; Snurr, R. Q. High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature J. Phys. Chem. C 2014, 118, 5383-5389 10.1021/jp4122326
-
(2014)
J. Phys. Chem. C
, vol.118
, pp. 5383-5389
-
-
Colon, Y.J.1
Fairen-Jimenez, D.2
Wilmer, C.E.3
Snurr, R.Q.4
-
23
-
-
84883214158
-
Theoretical Limits of Hydrogen Storage in Metal-Organic Frameworks: Opportunities and Trade-Offs
-
Goldsmith, J.; Wong-Foy, A. G.; Cafarella, M. J.; Siegel, D. J. Theoretical Limits of Hydrogen Storage in Metal-Organic Frameworks: Opportunities and Trade-Offs Chem. Mater. 2013, 25, 3373-3382 10.1021/cm401978e
-
(2013)
Chem. Mater.
, vol.25
, pp. 3373-3382
-
-
Goldsmith, J.1
Wong-Foy, A.G.2
Cafarella, M.J.3
Siegel, D.J.4
-
24
-
-
84935025240
-
What Are the Best Materials to Separate a Xenon/Krypton Mixture?
-
Simon, C. M.; Mercado, R.; Schnell, S. K.; Smit, B.; Haranczyk, M. What Are the Best Materials to Separate a Xenon/Krypton Mixture? Chem. Mater. 2015, 27, 4459-4475 10.1021/acs.chemmater.5b01475
-
(2015)
Chem. Mater.
, vol.27
, pp. 4459-4475
-
-
Simon, C.M.1
Mercado, R.2
Schnell, S.K.3
Smit, B.4
Haranczyk, M.5
-
25
-
-
84930650474
-
Discovery of Optimal Zeolites for Challenging Separations and Chemical Transformations Using Predictive Materials Modeling
-
Bai, P.; Jeon, M. Y.; Ren, L. M.; Knight, C.; Deem, M. W.; Tsapatsis, M.; Siepmann, J. I. Discovery of Optimal Zeolites for Challenging Separations and Chemical Transformations Using Predictive Materials Modeling Nat. Commun. 2015, 6, 5912 10.1038/ncomms6912
-
(2015)
Nat. Commun.
, vol.6
, pp. 5912
-
-
Bai, P.1
Jeon, M.Y.2
Ren, L.M.3
Knight, C.4
Deem, M.W.5
Tsapatsis, M.6
Siepmann, J.I.7
-
26
-
-
84863012812
-
Large-Scale Screening of Hypothetical Metal-Organic Frameworks
-
Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Large-Scale Screening of Hypothetical Metal-Organic Frameworks Nat. Chem. 2011, 4, 83-89 10.1038/nchem.1192
-
(2011)
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
-
28
-
-
84870882344
-
Structure-Property Relationships of Porous Materials for Carbon Dioxide Separation and Capture
-
Wilmer, C. E.; Farha, O. K.; Bae, Y. S.; Hupp, J. T.; Snurr, R. Q. Structure-Property Relationships of Porous Materials for Carbon Dioxide Separation and Capture Energy Environ. Sci. 2012, 5, 9849-9856 10.1039/c2ee23201d
-
(2012)
Energy Environ. Sci.
, vol.5
, pp. 9849-9856
-
-
Wilmer, C.E.1
Farha, O.K.2
Bae, Y.S.3
Hupp, J.T.4
Snurr, R.Q.5
-
29
-
-
84922469213
-
Computation-Ready, Experimental Metal-Organic Frameworks: A Tool to Enable High-Throughput Screening of Nanoporous Crystals
-
Chung, Y. G.; Camp, J.; Haranczyk, M.; Sikora, B. J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O. K.; Sholl, D. S.; Snurr, R. Q. Computation-Ready, Experimental Metal-Organic Frameworks: A Tool to Enable High-Throughput Screening of Nanoporous Crystals Chem. Mater. 2014, 26, 6185-6192 10.1021/cm502594j
-
(2014)
Chem. Mater.
, vol.26
, pp. 6185-6192
-
-
Chung, Y.G.1
Camp, J.2
Haranczyk, M.3
Sikora, B.J.4
Bury, W.5
Krungleviciute, V.6
Yildirim, T.7
Farha, O.K.8
Sholl, D.S.9
Snurr, R.Q.10
-
30
-
-
84865975590
-
An Extended Charge Equilibration Method
-
Wilmer, C. E.; Kim, K. C.; Snurr, R. Q. An Extended Charge Equilibration Method J. Phys. Chem. Lett. 2012, 3, 2506-2511 10.1021/jz3008485
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2506-2511
-
-
Wilmer, C.E.1
Kim, K.C.2
Snurr, R.Q.3
-
31
-
-
84857878320
-
2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
-
2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges J. Am. Chem. Soc. 2012, 134, 4313-4323 10.1021/ja2108239
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 4313-4323
-
-
Haldoupis, E.1
Nair, S.2
Sholl, D.S.3
-
32
-
-
84867441762
-
Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
-
Watanabe, T.; Sholl, D. S. Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials Langmuir 2012, 28, 14114-14128 10.1021/la301915s
-
(2012)
Langmuir
, vol.28
, pp. 14114-14128
-
-
Watanabe, T.1
Sholl, D.S.2
-
33
-
-
0042041206
-
UFF, a Full Periodic-Table Force-Field for Molecular Mechanics and Molecular-Dynamics Simulations
-
Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. UFF, a Full Periodic-Table Force-Field for Molecular Mechanics and Molecular-Dynamics Simulations J. Am. Chem. Soc. 1992, 114, 10024-10035 10.1021/ja00051a040
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappe, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard, W.A.4
Skiff, W.M.5
-
34
-
-
84923136588
-
Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal-Organic Frameworks
-
McDaniel, J. G.; Li, S.; Tylianakis, E.; Snurr, R. Q.; Schmidt, J. R. Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal-Organic Frameworks J. Phys. Chem. C 2015, 119, 3143-3152 10.1021/jp511674w
-
(2015)
J. Phys. Chem. C
, vol.119
, pp. 3143-3152
-
-
McDaniel, J.G.1
Li, S.2
Tylianakis, E.3
Snurr, R.Q.4
Schmidt, J.R.5
-
35
-
-
0035389955
-
Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide, and Nitrogen
-
Potoff, J. J.; Siepmann, J. I. Vapor-Liquid Equilibria of Mixtures Containing Alkanes, Carbon Dioxide, and Nitrogen AIChE J. 2001, 47, 1676-1682 10.1002/aic.690470719
-
(2001)
AIChE J.
, vol.47
, pp. 1676-1682
-
-
Potoff, J.J.1
Siepmann, J.I.2
-
36
-
-
0004016501
-
Comparison of Simple Potential Functions for Simulating Liquid Water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water J. Chem. Phys. 1983, 79, 926-935 10.1063/1.445869
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
37
-
-
84892707129
-
Modeling Water and Ammonia Adsorption in Hydrophobic Metal-Organic Frameworks: Single Components and Mixtures
-
Ghosh, P.; Kim, K. C.; Snurr, R. Q. Modeling Water and Ammonia Adsorption in Hydrophobic Metal-Organic Frameworks: Single Components and Mixtures J. Phys. Chem. C 2014, 118, 1102-1110 10.1021/jp410758t
-
(2014)
J. Phys. Chem. C
, vol.118
, pp. 1102-1110
-
-
Ghosh, P.1
Kim, K.C.2
Snurr, R.Q.3
-
38
-
-
84977266737
-
Die Berechnung Optischer und Elektrostatischer Gitterpotentiale
-
Ewald, P. P. Die Berechnung Optischer Und Elektrostatischer Gitterpotentiale Ann. Phys. 1921, 369, 253-287 10.1002/andp.19213690304
-
(1921)
Ann. Phys.
, vol.369
, pp. 253-287
-
-
Ewald, P.P.1
-
39
-
-
73949156889
-
Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
-
Campana, C.; Mussard, B.; Woo, T. K. Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional J. Chem. Theory Comput. 2009, 5, 2866-2878 10.1021/ct9003405
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 2866-2878
-
-
Campana, C.1
Mussard, B.2
Woo, T.K.3
-
40
-
-
0030190741
-
Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmuller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
41
-
-
2442537377
-
Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
-
(1996)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
43
-
-
27744460065
-
Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium
-
Kresse, G.; Hafner, J. Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 49, 14251-14269 10.1103/PhysRevB.49.14251
-
(1994)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.49
, pp. 14251-14269
-
-
Kresse, G.1
Hafner, J.2
-
44
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
45
-
-
0000252561
-
Investigations of Phase Transitions by a Monte-Carlo Method
-
Norman, G. E.; Filinov, V. S. Investigations of Phase Transitions by a Monte-Carlo Method High Temp. 1969, 7, 216
-
(1969)
High Temp.
, vol.7
, pp. 216
-
-
Norman, G.E.1
Filinov, V.S.2
-
46
-
-
33746311995
-
Vapor-Liquid Equilibria from the Triple Point up to the Critical Point for the New Generation of Tip4p-Like Models: Tip4p/Ew, Tip4p/2005, and Tip4p/Ice
-
Vega, C.; Abascal, J. L. F.; Nezbeda, I. Vapor-Liquid Equilibria from the Triple Point up to the Critical Point for the New Generation of Tip4p-Like Models: Tip4p/Ew, Tip4p/2005, and Tip4p/Ice J. Chem. Phys. 2006, 125, 034503 10.1063/1.2215612
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 034503
-
-
Vega, C.1
Abascal, J.L.F.2
Nezbeda, I.3
-
47
-
-
0042640726
-
Some Topics in the Theory of Fluids
-
Widom, B. Some Topics in the Theory of Fluids J. Chem. Phys. 1963, 39, 2808 10.1063/1.1734110
-
(1963)
J. Chem. Phys.
, vol.39
, pp. 2808
-
-
Widom, B.1
-
48
-
-
84988122931
-
An Algorithm for the Location of Transition States
-
Baker, J. An Algorithm for the Location of Transition States J. Comput. Chem. 1986, 7 (4) 385-395 10.1002/jcc.540070402
-
(1986)
J. Comput. Chem.
, vol.7
, Issue.4
, pp. 385-395
-
-
Baker, J.1
-
49
-
-
84942988620
-
RASPA: Molecular Simulation Software for Adsorption and Diffusion in Flexible Nanoporous Materials
-
Dubbeldam, D.; Calero, S.; Ellis, D. E.; Snurr, R. Q. RASPA: Molecular Simulation Software for Adsorption and Diffusion in Flexible Nanoporous Materials Mol. Simul. 2016, 42, 81-101 10.1080/08927022.2015.1010082
-
(2016)
Mol. Simul.
, vol.42
, pp. 81-101
-
-
Dubbeldam, D.1
Calero, S.2
Ellis, D.E.3
Snurr, R.Q.4
-
50
-
-
80051482383
-
Porous Interpenetrated Zirconium-Organic Frameworks (Pizofs): A Chemically Versatile Family of Metal-Organic Frameworks
-
Schaate, A.; Roy, P.; Preusse, T.; Lohmeier, S. J.; Godt, A.; Behrens, P. Porous Interpenetrated Zirconium-Organic Frameworks (Pizofs): A Chemically Versatile Family of Metal-Organic Frameworks Chem.-Eur. J. 2011, 17, 9320-9325 10.1002/chem.201101015
-
(2011)
Chem. - Eur. J.
, vol.17
, pp. 9320-9325
-
-
Schaate, A.1
Roy, P.2
Preusse, T.3
Lohmeier, S.J.4
Godt, A.5
Behrens, P.6
-
51
-
-
80054003640
-
Algorithms and Tools for High-Throughput Geometry- Based Analysis of Crystalline Porous Materials
-
Willems, T. F.; Rycroft, C. H.; Kazi, M.; Meza, J. C.; Haranczyk, M. Algorithms and Tools for High-Throughput Geometry- Based Analysis of Crystalline Porous Materials Microporous Mesoporous Mater. 2012, 149, 134-141 10.1016/j.micromeso.2011.08.020
-
(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
-
52
-
-
84863393901
-
Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials
-
Martin, R. L.; Smit, B.; Haranczyk, M. Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials J. Chem. Inf. Model. 2012, 52, 308-318 10.1021/ci200386x
-
(2012)
J. Chem. Inf. Model.
, vol.52
, pp. 308-318
-
-
Martin, R.L.1
Smit, B.2
Haranczyk, M.3
-
54
-
-
80052653429
-
Hydrothermal Synthesis, Structure, Fluorescence Property of a Novel 3d Metal-Organic Framework with High Thermal Stability
-
Wu, L.; Xue, M.; Huang, L.; Qiu, S. L. Hydrothermal Synthesis, Structure, Fluorescence Property of a Novel 3d Metal-Organic Framework with High Thermal Stability Sci. China: Chem. 2011, 54, 1441-1445 10.1007/s11426-011-4321-z
-
(2011)
Sci. China: Chem.
, vol.54
, pp. 1441-1445
-
-
Wu, L.1
Xue, M.2
Huang, L.3
Qiu, S.L.4
-
55
-
-
84862822670
-
A New Microporous Cu(II)-Isonicotinate Framework with 8-Connected Bcu Topology
-
Lian, T. T.; Chen, S. M. A New Microporous Cu(II)-Isonicotinate Framework with 8-Connected Bcu Topology Inorg. Chem. Commun. 2012, 18, 8-10 10.1016/j.inoche.2011.12.041
-
(2012)
Inorg. Chem. Commun.
, vol.18
, pp. 8-10
-
-
Lian, T.T.1
Chen, S.M.2
-
56
-
-
84878000009
-
Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels
-
Herm, Z. R.; Wiers, B. M.; Mason, J. A.; van Baten, J. M.; Hudson, M. R.; Zajdel, P.; Brown, C. M.; Masciocchi, N.; Krishna, R.; Long, J. R. Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels Science 2013, 340, 960-964 10.1126/science.1234071
-
(2013)
Science
, vol.340
, pp. 960-964
-
-
Herm, Z.R.1
Wiers, B.M.2
Mason, J.A.3
Van Baten, J.M.4
Hudson, M.R.5
Zajdel, P.6
Brown, C.M.7
Masciocchi, N.8
Krishna, R.9
Long, J.R.10
-
57
-
-
33748481964
-
Charge Equilibration for Molecular-Dynamics Simulations
-
Rappe, A. K.; Goddard, W. A. Charge Equilibration for Molecular-Dynamics Simulations J. Phys. Chem. 1991, 95, 3358-3363 10.1021/j100161a070
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 3358-3363
-
-
Rappe, A.K.1
Goddard, W.A.2
-
58
-
-
77955582200
-
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
-
Manz, T. A.; Sholl, D. S. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials J. Chem. Theory Comput. 2010, 6, 2455-2468 10.1021/ct100125x
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2455-2468
-
-
Manz, T.A.1
Sholl, D.S.2
-
59
-
-
84986513567
-
Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. the Need for High Sampling Density in Formamide Conformational Analysis
-
Breneman, C. M.; Wiberg, K. B. Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis J. Comput. Chem. 1990, 11, 361-373 10.1002/jcc.540110311
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 361-373
-
-
Breneman, C.M.1
Wiberg, K.B.2
-
60
-
-
84958019504
-
A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks
-
Nazarian, D.; Camp, J. S.; Sholl, D. S. A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks Chem. Mater. 2016, 28, 785-793 10.1021/acs.chemmater.5b03836
-
(2016)
Chem. Mater.
, vol.28
, pp. 785-793
-
-
Nazarian, D.1
Camp, J.S.2
Sholl, D.S.3
|