-
1
-
-
0038128307
-
Reticular Synthesis and the Design of New Materials
-
Yaghi, O. M.; O'Keeffe, M.; Ockwig, N. W.; Chae, H. K.; Eddaoudi, M.; Kim, J. Reticular Synthesis and the Design of New Materials Nature 2003, 423, 705-714 10.1038/nature01650
-
(2003)
Nature
, vol.423
, pp. 705-714
-
-
Yaghi, O.M.1
O'Keeffe, M.2
Ockwig, N.W.3
Chae, H.K.4
Eddaoudi, M.5
Kim, J.6
-
2
-
-
4444275259
-
Functional Porous Coordination Polymers
-
Kitagawa, S.; Kitaura, R.; Noro, S. Functional Porous Coordination Polymers Angew. Chem., Int. Ed. 2004, 43, 2334-2375 10.1002/anie.200300610
-
(2004)
Angew. Chem., Int. Ed.
, vol.43
, pp. 2334-2375
-
-
Kitagawa, S.1
Kitaura, R.2
Noro, S.3
-
3
-
-
38149015564
-
Hybrid Porous Solids: Past, Present, Future
-
Férey, 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
-
-
Férey, G.1
-
4
-
-
65149105984
-
Industrial Applications of Metal-Organic Frameworks
-
Czaja, A. U.; Trukhan, N.; Müller, U. Industrial Applications of Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1284-1293 10.1039/b804680h
-
(2009)
Chem. Soc. Rev.
, vol.38
, pp. 1284-1293
-
-
Czaja, A.U.1
Trukhan, N.2
Müller, U.3
-
5
-
-
84863012686
-
Introduction to Metal-Organic Frameworks
-
Zhou, H.-C.; Long, J. R.; Yaghi, O. M. Introduction to Metal-Organic Frameworks Chem. Rev. 2012, 112, 673-674 10.1021/cr300014x
-
(2012)
Chem. Rev.
, vol.112
, pp. 673-674
-
-
Zhou, H.-C.1
Long, J.R.2
Yaghi, O.M.3
-
6
-
-
84904728470
-
Metal-Organic Frameworks (MOFs)
-
Zhou, H.-C.; Kitagawa, S. Metal-Organic Frameworks (MOFs) Chem. Soc. Rev. 2014, 43, 5415-5418 10.1039/C4CS90059F
-
(2014)
Chem. Soc. Rev.
, vol.43
, pp. 5415-5418
-
-
Zhou, H.-C.1
Kitagawa, S.2
-
7
-
-
84941934261
-
Flexible Metal-Organic Frameworks: Recent Advances and Potential Applications
-
Chang, Z.; Yang, D.-H.; Xu, J.; Hu, T.-L.; Bu, X.-H. Flexible Metal-Organic Frameworks: Recent Advances and Potential Applications Adv. Mater. 2015, 27, 5432-5441 10.1002/adma.201501523
-
(2015)
Adv. Mater.
, vol.27
, pp. 5432-5441
-
-
Chang, Z.1
Yang, D.-H.2
Xu, J.3
Hu, T.-L.4
Bu, X.-H.5
-
8
-
-
70749100396
-
Soft Porous Crystals
-
Horike, S.; Shimomura, S.; Kitagawa, S. Soft Porous Crystals Nat. Chem. 2009, 1, 695-704 10.1038/nchem.444
-
(2009)
Nat. Chem.
, vol.1
, pp. 695-704
-
-
Horike, S.1
Shimomura, S.2
Kitagawa, S.3
-
9
-
-
65349083170
-
Large Breathing Effects in Three-Dimensional Porous Hybrid Matter: Facts, Analyses, Rules and Consequences
-
Férey, G.; Serre, C. Large Breathing Effects in Three-Dimensional Porous Hybrid Matter: Facts, Analyses, Rules and Consequences Chem. Soc. Rev. 2009, 38, 1380-1399 10.1039/b804302g
-
(2009)
Chem. Soc. Rev.
, vol.38
, pp. 1380-1399
-
-
Férey, G.1
Serre, C.2
-
10
-
-
84906788147
-
Stimulus-Responsive Metal-Organic Frameworks
-
Nagarkar, S. S.; Desai, A. V.; Ghosh, S. K. Stimulus-Responsive Metal-Organic Frameworks Chem.-Asian J. 2014, 9, 2358-2376 10.1002/asia.201402004
-
(2014)
Chem. - Asian J.
, vol.9
, pp. 2358-2376
-
-
Nagarkar, S.S.1
Desai, A.V.2
Ghosh, S.K.3
-
11
-
-
84904719394
-
Flexible Metal-Organic Frameworks
-
Schneemann, A.; Bon, V.; Schwedler, I.; Senkovska, I.; Kaskel, S.; Fischer, R. A. Flexible Metal-Organic Frameworks Chem. Soc. Rev. 2014, 43, 6062-6096 10.1039/C4CS00101J
-
(2014)
Chem. Soc. Rev.
, vol.43
, pp. 6062-6096
-
-
Schneemann, A.1
Bon, V.2
Schwedler, I.3
Senkovska, I.4
Kaskel, S.5
Fischer, R.A.6
-
12
-
-
84925813154
-
Responsive Metal-Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, in the Spotlight, with Friends
-
Coudert, F.-X. Responsive Metal-Organic Frameworks and Framework Materials: Under Pressure, Taking the Heat, in the Spotlight, with Friends Chem. Mater. 2015, 27, 1905-1916 10.1021/acs.chemmater.5b00046
-
(2015)
Chem. Mater.
, vol.27
, pp. 1905-1916
-
-
Coudert, F.-X.1
-
13
-
-
84959464214
-
Structural Flexibility in Crystallized Matter: From History to Applications
-
Férey, G. Structural Flexibility in Crystallized Matter: From History to Applications Dalton Trans. 2016, 45, 4073-4089 10.1039/C5DT03547C
-
(2016)
Dalton Trans.
, vol.45
, pp. 4073-4089
-
-
Férey, G.1
-
14
-
-
84883066942
-
The Chemistry and Applications of Metal-Organic Frameworks
-
Furukawa, H.; Cordova, K. E.; O'Keeffe, M.; Yaghi, O. M. The Chemistry and Applications of Metal-Organic Frameworks Science 2013, 341, 1230444 10.1126/science.1230444
-
(2013)
Science
, vol.341
, pp. 1230444
-
-
Furukawa, H.1
Cordova, K.E.2
O'Keeffe, M.3
Yaghi, O.M.4
-
15
-
-
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. 2012, 4, 83-89 10.1038/nchem.1192
-
(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
-
16
-
-
84885587686
-
Development of Computational Methodologies for Metal-Organic Frameworks and Their Application in Gas Separations
-
Yang, Q.; Liu, D.; Zhong, C.; Li, J.-R. Development of Computational Methodologies for Metal-Organic Frameworks and Their Application in Gas Separations Chem. Rev. 2013, 113, 8261-8323 10.1021/cr400005f
-
(2013)
Chem. Rev.
, vol.113
, pp. 8261-8323
-
-
Yang, Q.1
Liu, D.2
Zhong, C.3
Li, J.-R.4
-
17
-
-
84904744894
-
High-Throughput Computational Screening of Metal-Organic Frameworks
-
Colón, 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
-
-
Colón, Y.J.1
Snurr, R.Q.2
-
18
-
-
84931037811
-
Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks
-
Odoh, S. O.; Cramer, C. J.; Truhlar, D. G.; Gagliardi, L. Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks Chem. Rev. 2015, 115, 6051-6111 10.1021/cr500551h
-
(2015)
Chem. Rev.
, vol.115
, pp. 6051-6111
-
-
Odoh, S.O.1
Cramer, C.J.2
Truhlar, D.G.3
Gagliardi, L.4
-
19
-
-
84939863730
-
Computational Characterization and Prediction of Metal-Organic Framework Properties
-
Coudert, F.-X.; Fuchs, A. H. Computational Characterization and Prediction of Metal-Organic Framework Properties Coord. Chem. Rev. 2016, 307, 211-236 10.1016/j.ccr.2015.08.001
-
(2016)
Coord. Chem. Rev.
, vol.307
, pp. 211-236
-
-
Coudert, F.-X.1
Fuchs, A.H.2
-
20
-
-
84944409952
-
Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework
-
Vanpoucke, D. E. P.; Lejaeghere, K.; Van Speybroeck, V.; Waroquier, M.; Ghysels, A. Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: the Challenge of the Flexible Nanoporous MIL-47(V) Framework J. Phys. Chem. C 2015, 119, 23752-23766 10.1021/acs.jpcc.5b06809
-
(2015)
J. Phys. Chem. C
, vol.119
, pp. 23752-23766
-
-
Vanpoucke, D.E.P.1
Lejaeghere, K.2
Van Speybroeck, V.3
Waroquier, M.4
Ghysels, A.5
-
21
-
-
84875466456
-
MOF-FF - A Flexible First-Principles Derived Force Field for Metal-Organic Frameworks
-
Bureekaew, S.; Amirjalayer, S.; Tafipolsky, M.; Spickermann, C.; Roy, T. K.; Schmid, R. MOF-FF-A Flexible First-Principles Derived Force Field for Metal-Organic Frameworks Phys. Status Solidi B 2013, 250, 1128-1141 10.1002/pssb.201248460
-
(2013)
Phys. Status Solidi B
, vol.250
, pp. 1128-1141
-
-
Bureekaew, S.1
Amirjalayer, S.2
Tafipolsky, M.3
Spickermann, C.4
Roy, T.K.5
Schmid, R.6
-
22
-
-
84894196277
-
Extension of the Universal Force Field to Metal-Organic Frameworks
-
Addicoat, M. A.; Vankova, N.; Akter, I. F.; Heine, T. Extension of the Universal Force Field to Metal-Organic Frameworks J. Chem. Theory Comput. 2014, 10, 880-891 10.1021/ct400952t
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 880-891
-
-
Addicoat, M.A.1
Vankova, N.2
Akter, I.F.3
Heine, T.4
-
23
-
-
84907978524
-
Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF
-
Bristow, J. K.; Tiana, D.; Walsh, A. Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF J. Chem. Theory Comput. 2014, 10, 4644-46521 10.1021/ct500515h
-
(2014)
J. Chem. Theory Comput.
, vol.10
, pp. 4644-46521
-
-
Bristow, J.K.1
Tiana, D.2
Walsh, A.3
-
24
-
-
84928474598
-
QuickFF: A Program for a Quick and Easy Derivation of Force Fields for Metal-Organic Frameworks from Ab Initio Input
-
Vanduyfhuys, L.; Vandenbrande, S.; Verstraelen, T.; Schmid, R.; Waroquier, M.; Van Speybroeck, V. QuickFF: A Program for a Quick and Easy Derivation of Force Fields for Metal-Organic Frameworks from Ab Initio Input J. Comput. Chem. 2015, 36, 1015-1027 10.1002/jcc.23877
-
(2015)
J. Comput. Chem.
, vol.36
, pp. 1015-1027
-
-
Vanduyfhuys, L.1
Vandenbrande, S.2
Verstraelen, T.3
Schmid, R.4
Waroquier, M.5
Van Speybroeck, V.6
-
25
-
-
54249092325
-
2 Adsorption
-
2 Adsorption Angew. Chem., Int. Ed. 2008, 47, 8487-8491 10.1002/anie.200803067
-
(2008)
Angew. Chem., Int. Ed.
, vol.47
, pp. 8487-8491
-
-
Salles, F.1
Ghoufi, A.2
Maurin, G.3
Bell, R.G.4
Mellot-Draznieks, C.5
Férey, G.6
-
26
-
-
65249162212
-
Sorption-Induced Breathing in the Flexible Metal-Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis
-
Coombes, D. S.; Corà, F.; Mellot-Draznieks, C.; Bell, R. G. Sorption-Induced Breathing in the Flexible Metal-Organic Framework CrMIL-53: Force-Field Simulations and Electronic Structure Analysis J. Phys. Chem. C 2009, 113, 544-552 10.1021/jp809408x
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 544-552
-
-
Coombes, D.S.1
Corà, F.2
Mellot-Draznieks, C.3
Bell, R.G.4
-
27
-
-
84857875365
-
Molecular-Level Characterization of the Breathing Behavior of the Jungle-Gym-Type DMOF-1 Metal-Organic Framework
-
Grosch, J. S.; Paesani, F. Molecular-Level Characterization of the Breathing Behavior of the Jungle-Gym-Type DMOF-1 Metal-Organic Framework J. Am. Chem. Soc. 2012, 134, 4207-4215 10.1021/ja2100615
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 4207-4215
-
-
Grosch, J.S.1
Paesani, F.2
-
28
-
-
84863529089
-
Development of a Force Field for Zeolitic Imidazolate Framework-8 with Structural Flexibility
-
Hu, Z.; Zhang, L.; Jiang, J. Development of a Force Field for Zeolitic Imidazolate Framework-8 with Structural Flexibility J. Chem. Phys. 2012, 136, 244703 10.1063/1.4729314
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 244703
-
-
Hu, Z.1
Zhang, L.2
Jiang, J.3
-
29
-
-
84858044386
-
IV) under Mechanical Pressure: A Joint Experimental-Modelling Exploration
-
IV) Under Mechanical Pressure: A Joint Experimental-Modelling Exploration Chem. Sci. 2012, 3, 1100-1104 10.1039/c2sc00745b
-
(2012)
Chem. Sci.
, vol.3
, pp. 1100-1104
-
-
Yot, P.1
Ma, Q.2
Haines, J.3
Yang, Q.4
Ghoufi, A.5
Devic, T.6
Serre, C.7
Dmitriev, G.8
Férey, G.9
Zhong, G.L.10
-
30
-
-
84855895474
-
Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework
-
Zheng, B.; Sant, M.; Demontis, P.; Suffritti, G. B. Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework J. Phys. Chem. C 2012, 116, 933-938 10.1021/jp209463a
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 933-938
-
-
Zheng, B.1
Sant, M.2
Demontis, P.3
Suffritti, G.B.4
-
31
-
-
84879244144
-
Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening
-
Ortiz, A. U.; Boutin, A.; Fuchs, A. H.; Coudert, F.-X. Investigating the Pressure-Induced Amorphization of Zeolitic Imidazolate Framework ZIF-8: Mechanical Instability Due to Shear Mode Softening J. Phys. Chem. Lett. 2013, 4, 1861-1865 10.1021/jz400880p
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 1861-1865
-
-
Ortiz, A.U.1
Boutin, A.2
Fuchs, A.H.3
Coudert, F.-X.4
-
32
-
-
84874883152
-
Sorption-Induced Structural Transition of Zeolitic Imidazolate Framework-8: A Hybrid Molecular Simulation Study
-
Zhang, L.; Hu, Z.; Jiang, J. Sorption-Induced Structural Transition of Zeolitic Imidazolate Framework-8: A Hybrid Molecular Simulation Study J. Am. Chem. Soc. 2013, 135, 3722-3728 10.1021/ja401129h
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 3722-3728
-
-
Zhang, L.1
Hu, Z.2
Jiang, J.3
-
34
-
-
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., III; 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
-
35
-
-
0023769808
-
Structure and Energetics of Ligand Binding to Proteins: Escherichia coli Dihydrofolate Reductase-Trimethoprim, a Drug-Receptor System
-
Dauber-Osguthorpe, P.; Roberts, V. A.; Osguthorpe, D. J.; Wolff, J.; Genest, M.; Hagler, A. T. Structure and Energetics of Ligand Binding to Proteins: Escherichia Coli Dihydrofolate Reductase-Trimethoprim, a Drug-Receptor System Proteins: Struct., Funct., Genet. 1988, 4, 31-47 10.1002/prot.340040106
-
(1988)
Proteins: Struct., Funct., Genet.
, vol.4
, pp. 31-47
-
-
Dauber-Osguthorpe, P.1
Roberts, V.A.2
Osguthorpe, D.J.3
Wolff, J.4
Genest, M.5
Hagler, A.T.6
-
36
-
-
2942532422
-
Development and Testing of a General Amber Force Field
-
Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and Testing of a General Amber Force Field J. Comput. Chem. 2004, 25, 1157-1174 10.1002/jcc.20035
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
37
-
-
0037127094
-
A Breathing Hybrid Organic-Inorganic Solid with Very Large Pores and High Magnetic Characteristics
-
Barthelet, K.; Marrot, J.; Riou, D.; Férey, G. A Breathing Hybrid Organic-Inorganic Solid with Very Large Pores and High Magnetic Characteristics Angew. Chem., Int. Ed. 2002, 41, 281-284 10.1002/1521-3773(20020118)41:2<281::AID-ANIE281>3.0.CO;2-Y
-
(2002)
Angew. Chem., Int. Ed.
, vol.41
, pp. 281-284
-
-
Barthelet, K.1
Marrot, J.2
Riou, D.3
Férey, G.4
-
38
-
-
84946904040
-
Fine-Tuning the Theoretically Predicted Structure of MIL-47(V) with the Aid of Powder X-Ray Diffraction
-
Bogaerts, T.; Vanduyfhuys, L.; Vanpoucke, D. E. P.; Wieme, J.; Waroquier, M.; Van Der Voort, P.; Van Speybroeck, V. Fine-Tuning the Theoretically Predicted Structure of MIL-47(V) with the Aid of Powder X-Ray Diffraction CrystEngComm 2015, 17, 8612-8622 10.1039/C5CE01388G
-
(2015)
CrystEngComm
, vol.17
, pp. 8612-8622
-
-
Bogaerts, T.1
Vanduyfhuys, L.2
Vanpoucke, D.E.P.3
Wieme, J.4
Waroquier, M.5
Van Der Voort, P.6
Van Speybroeck, V.7
-
39
-
-
84898850721
-
Vanadium Metal-Organic Frameworks: Structures and Applications
-
Van Der Voort, P.; Leus, K.; Liu, Y.-Y.; Vandichel, M.; Van Speybroeck, V.; Waroquier, M.; Biswas, S. Vanadium Metal-Organic Frameworks: Structures and Applications New J. Chem. 2014, 38, 1853-1867 10.1039/C3NJ01130E
-
(2014)
New J. Chem.
, vol.38
, pp. 1853-1867
-
-
Van Der Voort, P.1
Leus, K.2
Liu, Y.-Y.3
Vandichel, M.4
Van Speybroeck, V.5
Waroquier, M.6
Biswas, S.7
-
40
-
-
84872112814
-
2 Adsorption Capacity
-
2 Adsorption Capacity Inorg. Chem. 2013, 52, 113-120 10.1021/ic301338a
-
(2013)
Inorg. Chem.
, vol.52
, pp. 113-120
-
-
Liu, Y.-Y.1
Couck, S.2
Vandichel, M.3
Grzywa, M.4
Leus, K.5
Biswas, S.6
Volkmer, D.7
Gascon, J.8
Kapteijn, F.9
Denayer, J.F.M.10
-
41
-
-
84861313009
-
Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3)
-
Liu, Y.-Y.; Leus, K.; Grzywa, M.; Weinberger, D.; Strubbe, K.; Vrielinck, H.; Van Deun, R.; Volkmer, D.; Van Speybroeck, V.; Van Der Voort, P. Synthesis, Structural Characterization, and Catalytic Performance of a Vanadium-Based Metal-Organic Framework (COMOC-3) Eur. J. Inorg. Chem. 2012, 2012, 2819-2827 10.1002/ejic.201101099
-
(2012)
Eur. J. Inorg. Chem.
, vol.2012
, pp. 2819-2827
-
-
Liu, Y.-Y.1
Leus, K.2
Grzywa, M.3
Weinberger, D.4
Strubbe, K.5
Vrielinck, H.6
Van Deun, R.7
Volkmer, D.8
Van Speybroeck, V.9
Van Der Voort, P.10
-
42
-
-
64549121934
-
New Highly Porous Aluminium Based Metal-Organic Frameworks: Al(OH) (NDC) (NDC = 2,6-Naphthalene Dicarboxylate) and Al(OH) (BPDC) (BPDC = 4,4′-Biphenyl Dicarboxylate)
-
Senkovska, I.; Hoffmann, F.; Fröba, M.; Getzschmann, J.; Böhlmann, W.; Kaskel, S. New Highly Porous Aluminium Based Metal-Organic Frameworks: Al(OH) (NDC) (NDC = 2,6-Naphthalene Dicarboxylate) and Al(OH) (BPDC) (BPDC = 4,4′-Biphenyl Dicarboxylate) Microporous Mesoporous Mater. 2009, 122, 93-98 10.1016/j.micromeso.2009.02.020
-
(2009)
Microporous Mesoporous Mater.
, vol.122
, pp. 93-98
-
-
Senkovska, I.1
Hoffmann, F.2
Fröba, M.3
Getzschmann, J.4
Böhlmann, W.5
Kaskel, S.6
-
43
-
-
84904727906
-
Tuning the Structure and Function of Metal-Organic Frameworks via Linker Design
-
Lu, W.; Wei, Z.; Gu, Z.-Y.; Liu, T.-F.; Park, J.; Park, J.; Tian, J.; Zhang, M.; Zhang, Q.; Gentle, T., III et al. Tuning the Structure and Function of Metal-Organic Frameworks via Linker Design Chem. Soc. Rev. 2014, 43, 5561-5593 10.1039/C4CS00003J
-
(2014)
Chem. Soc. Rev.
, vol.43
, pp. 5561-5593
-
-
Lu, W.1
Wei, Z.2
Gu, Z.-Y.3
Liu, T.-F.4
Park, J.5
Park, J.6
Tian, J.7
Zhang, M.8
Zhang, Q.9
Gentle, T.10
-
44
-
-
84929377750
-
Adsorption and Separation of Small Hydrocarbons on the Flexible, Vanadium-Containing MOF, COMOC-2
-
Couck, S.; Van Assche, T. R. C.; Liu, Y.-Y.; Baron, G. V.; Van Der Voort, P.; Denayer, J. F. M. Adsorption and Separation of Small Hydrocarbons on the Flexible, Vanadium-Containing MOF, COMOC-2 Langmuir 2015, 31, 5063-5070 10.1021/acs.langmuir.5b00655
-
(2015)
Langmuir
, vol.31
, pp. 5063-5070
-
-
Couck, S.1
Van Assche, T.R.C.2
Liu, Y.-Y.3
Baron, G.V.4
Van Der Voort, P.5
Denayer, J.F.M.6
-
45
-
-
84929377750
-
Correction to "adsorption and Separation of Small Hydrocarbons on the Flexible, Vanadium-Containing MOF, COMOC-2
-
Couck, S.; Van Assche, T. R. C.; Liu, Y.-Y.; Baron, G. V.; Van Der Voort, P.; Denayer, J. F. M. Correction to "Adsorption and Separation of Small Hydrocarbons on the Flexible, Vanadium-Containing MOF, COMOC-2 Langmuir 2015, 31, 13467-13467 10.1021/acs.langmuir.5b04185
-
(2015)
Langmuir
, vol.31
, pp. 13467
-
-
Couck, S.1
Van Assche, T.R.C.2
Liu, Y.-Y.3
Baron, G.V.4
Van Der Voort, P.5
Denayer, J.F.M.6
-
46
-
-
80053905948
-
Influence of the Oxidation State of the Metal Center on the Flexibility and Adsorption Properties of a Porous Metal Organic Framework: MIL-47(V)
-
Leclerc, H.; Devic, T.; Devautour-Vinot, S.; Bazin, P.; Audebrand, N.; Férey, G.; Daturi, M.; Vimont, A.; Clet, G. Influence of the Oxidation State of the Metal Center on the Flexibility and Adsorption Properties of a Porous Metal Organic Framework: MIL-47(V) J. Phys. Chem. C 2011, 115, 19828-19840 10.1021/jp206655y
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 19828-19840
-
-
Leclerc, H.1
Devic, T.2
Devautour-Vinot, S.3
Bazin, P.4
Audebrand, N.5
Férey, G.6
Daturi, M.7
Vimont, A.8
Clet, G.9
-
47
-
-
51349150654
-
Reversible Structural Transition in MIL-53 with Large Temperature Hysteresis
-
Liu, Y.; Her, J.-H.; Dailly, A.; Ramirez-Cuesta, A. J.; Neumann, D. A.; Brown, C. M. Reversible Structural Transition in MIL-53 with Large Temperature Hysteresis J. Am. Chem. Soc. 2008, 130, 11813-11818 10.1021/ja803669w
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 11813-11818
-
-
Liu, Y.1
Her, J.-H.2
Dailly, A.3
Ramirez-Cuesta, A.J.4
Neumann, D.A.5
Brown, C.M.6
-
48
-
-
77957601396
-
Flexibility in a Metal-Organic Framework Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)
-
Walker, A. M.; Civalleri, B.; Slater, B.; Mellot-Draznieks, C.; Corà, F.; Zicovich-Wilson, C. M.; Román-Pérez, G.; Soler, J. M.; Gale, J. D. Flexibility in a Metal-Organic Framework Controlled by Weak Dispersion Forces: the Bistability of MIL-53(Al) Angew. Chem., Int. Ed. 2010, 49, 7501-7503 10.1002/anie.201002413
-
(2010)
Angew. Chem., Int. Ed.
, vol.49
, pp. 7501-7503
-
-
Walker, A.M.1
Civalleri, B.2
Slater, B.3
Mellot-Draznieks, C.4
Corà, F.5
Zicovich-Wilson, C.M.6
Román-Pérez, G.7
Soler, J.M.8
Gale, J.D.9
-
49
-
-
79251523210
-
Mechanical Properties of Hybrid Inorganic-Organic Framework Materials: Establishing Fundamental Structure-Property Relationships
-
Tan, J. C.; Cheetham, A. K. Mechanical Properties of Hybrid Inorganic-Organic Framework Materials: Establishing Fundamental Structure-Property Relationships Chem. Soc. Rev. 2011, 40, 1059-1080 10.1039/c0cs00163e
-
(2011)
Chem. Soc. Rev.
, vol.40
, pp. 1059-1080
-
-
Tan, J.C.1
Cheetham, A.K.2
-
50
-
-
84869053381
-
Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft Are Soft Porous Crystals?
-
Ortiz, A. U.; Boutin, A.; Fuchs, A. H.; Coudert, F.-X. Anisotropic Elastic Properties of Flexible Metal-Organic Frameworks: How Soft Are Soft Porous Crystals? Phys. Rev. Lett. 2012, 109, 195502 10.1103/PhysRevLett.109.195502
-
(2012)
Phys. Rev. Lett.
, vol.109
, pp. 195502
-
-
Ortiz, A.U.1
Boutin, A.2
Fuchs, A.H.3
Coudert, F.-X.4
-
51
-
-
84920283118
-
Research Update: Mechanical Properties of Metal-Organic Frameworks - Influence of Structure and Chemical Bonding
-
Li, W.; Henke, S.; Cheetham, A. K. Research Update: Mechanical Properties of Metal-Organic Frameworks-Influence of Structure and Chemical Bonding APL Mater. 2014, 2, 123902 10.1063/1.4904966
-
(2014)
APL Mater.
, vol.2
, pp. 123902
-
-
Li, W.1
Henke, S.2
Cheetham, A.K.3
-
52
-
-
84964831660
-
The Elasticity of MOFs under Mechanical Pressure
-
Yang, K.; Zhou, G.; Xu, Q. The Elasticity of MOFs Under Mechanical Pressure RSC Adv. 2016, 6, 37506-37514 10.1039/C5RA23149C
-
(2016)
RSC Adv.
, vol.6
, pp. 37506-37514
-
-
Yang, K.1
Zhou, G.2
Xu, Q.3
-
53
-
-
84877783026
-
Metal-Organic Frameworks with Wine-Rack Motif: What Determines Their Flexibility and Elastic Properties?
-
Ortiz, A. U.; Boutin, A.; Fuchs, A. H.; Coudert, F.-X. Metal-Organic Frameworks with Wine-Rack Motif: What Determines Their Flexibility and Elastic Properties? J. Chem. Phys. 2013, 138, 174703 10.1063/1.4802770
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 174703
-
-
Ortiz, A.U.1
Boutin, A.2
Fuchs, A.H.3
Coudert, F.-X.4
-
54
-
-
84959467320
-
Understanding and Solving Disorder in the Substitution Pattern of Amino Functionalized MIL-47(V)
-
Heinen, J.; Dubbeldam, D. Understanding and Solving Disorder in the Substitution Pattern of Amino Functionalized MIL-47(V) Dalton Trans. 2016, 45, 4309-4315 10.1039/C5DT03399C
-
(2016)
Dalton Trans.
, vol.45
, pp. 4309-4315
-
-
Heinen, J.1
Dubbeldam, D.2
-
55
-
-
84987670060
-
Quasi-1D Physics in Metal-Organic Frameworks: MIL-47(V) from First Principles
-
Vanpoucke, D. E. P.; Jaeken, J. W.; De Baerdemacker, S.; Lejaeghere, K.; Van Speybroeck, V. Quasi-1D Physics in Metal-Organic Frameworks: MIL-47(V) from First Principles Beilstein J. Nanotechnol. 2014, 5, 1738-1748 10.3762/bjnano.5.184
-
(2014)
Beilstein J. Nanotechnol.
, vol.5
, pp. 1738-1748
-
-
Vanpoucke, D.E.P.1
Jaeken, J.W.2
De Baerdemacker, S.3
Lejaeghere, K.4
Van Speybroeck, V.5
-
56
-
-
77957585622
-
Using Pressure to Provoke the Structural Transition of Metal-Organic Frameworks
-
Beurroies, I.; Boulhout, M.; Llewellyn, P. L.; Kuchta, B.; Férey, G.; Serre, C.; Denoyel, R. Using Pressure to Provoke the Structural Transition of Metal-Organic Frameworks Angew. Chem., Int. Ed. 2010, 49, 7526-7529 10.1002/anie.201003048
-
(2010)
Angew. Chem., Int. Ed.
, vol.49
, pp. 7526-7529
-
-
Beurroies, I.1
Boulhout, M.2
Llewellyn, P.L.3
Kuchta, B.4
Férey, G.5
Serre, C.6
Denoyel, R.7
-
57
-
-
84905027060
-
Metal-Organic Frameworks as Potential Shock Absorbers: The Case of the Highly Flexible MIL-53(Al)
-
Yot, P. G.; Boudene, Z.; Macia, J.; Granier, D.; Vanduyfhuys, L.; Verstraelen, T.; Van Speybroeck, V.; Devic, T.; Serre, C.; Férey, G. et al. Metal-Organic Frameworks as Potential Shock Absorbers: The Case of the Highly Flexible MIL-53(Al) Chem. Commun. 2014, 50, 9462-9464 10.1039/C4CC03853C
-
(2014)
Chem. Commun.
, vol.50
, pp. 9462-9464
-
-
Yot, P.G.1
Boudene, Z.2
MacIa, J.3
Granier, D.4
Vanduyfhuys, L.5
Verstraelen, T.6
Van Speybroeck, V.7
Devic, T.8
Serre, C.9
Férey, G.10
-
58
-
-
84926315682
-
The Direct Heat Measurement of Mechanical Energy Storage Metal-Organic Frameworks
-
Rodriguez, J.; Beurroies, I.; Loiseau, T.; Denoyel, R.; Llewellyn, P. L. The Direct Heat Measurement of Mechanical Energy Storage Metal-Organic Frameworks Angew. Chem., Int. Ed. 2015, 54, 4626-4630 10.1002/anie.201411202
-
(2015)
Angew. Chem., Int. Ed.
, vol.54
, pp. 4626-4630
-
-
Rodriguez, J.1
Beurroies, I.2
Loiseau, T.3
Denoyel, R.4
Llewellyn, P.L.5
-
59
-
-
84949221506
-
Structural Studies of Metal-Organic Frameworks under High Pressure
-
McKellar, S. C.; Moggach, S. A. Structural Studies of Metal-Organic Frameworks Under High Pressure Acta Crystallogr., Sect. B: Struct. Sci., Cryst. Eng. Mater. 2015, 71, 587-607 10.1107/S2052520615018168
-
(2015)
Acta Crystallogr., Sect. B: Struct. Sci., Cryst. Eng. Mater.
, vol.71
, pp. 587-607
-
-
McKellar, S.C.1
Moggach, S.A.2
-
60
-
-
84950128351
-
Mechanical Energy Storage Performance of an Aluminum Fumarate Metal-Organic Framework
-
Yot, P. G.; Vanduyfhuys, L.; Alvarez, E.; Rodriguez, J.; Itié, J.-P.; Fabry, P.; Guillou, N.; Devic, T.; Beurroies, I.; Llewellyn, P. L. et al. Mechanical Energy Storage Performance of an Aluminum Fumarate Metal-Organic Framework Chem. Sci. 2016, 7, 446-450 10.1039/C5SC02794B
-
(2016)
Chem. Sci.
, vol.7
, pp. 446-450
-
-
Yot, P.G.1
Vanduyfhuys, L.2
Alvarez, E.3
Rodriguez, J.4
Itié, J.-P.5
Fabry, P.6
Guillou, N.7
Devic, T.8
Beurroies, I.9
Llewellyn, P.L.10
-
61
-
-
84959511985
-
Thermodynamics of the Structural Transition in Metal-Organic Frameworks
-
Rodriguez, J.; Beurroies, I.; Coulet, M.-V.; Fabry, P.; Devic, T.; Serre, C.; Denoyel, R.; Llewellyn, P. L. Thermodynamics of the Structural Transition in Metal-Organic Frameworks Dalton Trans. 2016, 45, 4274-4282 10.1039/C5DT03591K
-
(2016)
Dalton Trans.
, vol.45
, pp. 4274-4282
-
-
Rodriguez, J.1
Beurroies, I.2
Coulet, M.-V.3
Fabry, P.4
Devic, T.5
Serre, C.6
Denoyel, R.7
Llewellyn, P.L.8
-
62
-
-
54849407161
-
Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic-Inorganic Frameworks
-
Coudert, F.-X.; Jeffroy, M.; Fuchs, A. H.; Boutin, A.; Mellot-Draznieks, C. Thermodynamics of Guest-Induced Structural Transitions in Hybrid Organic-Inorganic Frameworks J. Am. Chem. Soc. 2008, 130, 14294-14302 10.1021/ja805129c
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 14294-14302
-
-
Coudert, F.-X.1
Jeffroy, M.2
Fuchs, A.H.3
Boutin, A.4
Mellot-Draznieks, C.5
-
63
-
-
77956302248
-
The Osmotic Framework Adsorbed Solution Theory: Predicting Mixture Coadsorption in Flexible Nanoporous Materials
-
Coudert, F.-X. The Osmotic Framework Adsorbed Solution Theory: Predicting Mixture Coadsorption in Flexible Nanoporous Materials Phys. Chem. Chem. Phys. 2010, 12, 10904-10913 10.1039/c003434g
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 10904-10913
-
-
Coudert, F.-X.1
-
64
-
-
84901228951
-
A Thermodynamic Description of the Adsorption-Induced Structural Transitions in Flexible MIL-53 Metal-Organic Framework
-
Coudert, F.-X.; Boutin, A.; Fuchs, A. H. A Thermodynamic Description of the Adsorption-Induced Structural Transitions in Flexible MIL-53 Metal-Organic Framework Mol. Phys. 2014, 112, 1257-1261 10.1080/00268976.2014.889325
-
(2014)
Mol. Phys.
, vol.112
, pp. 1257-1261
-
-
Coudert, F.-X.1
Boutin, A.2
Fuchs, A.H.3
-
65
-
-
77149167832
-
Stress-Based Model for the Breathing of Metal-Organic Frameworks
-
Neimark, A. V.; Coudert, F.-X.; Boutin, A.; Fuchs, A. H. Stress-Based Model for the Breathing of Metal-Organic Frameworks J. Phys. Chem. Lett. 2010, 1, 445-449 10.1021/jz9003087
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 445-449
-
-
Neimark, A.V.1
Coudert, F.-X.2
Boutin, A.3
Fuchs, A.H.4
-
66
-
-
84871686442
-
Free Energy Landscapes for the Thermodynamic Understanding of Adsorption-Induced Deformations and Structural Transitions in Porous Materials
-
Bousquet, D.; Coudert, F.-X.; Boutin, A. Free Energy Landscapes for the Thermodynamic Understanding of Adsorption-Induced Deformations and Structural Transitions in Porous Materials J. Chem. Phys. 2012, 137, 044118 10.1063/1.4738776
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 044118
-
-
Bousquet, D.1
Coudert, F.-X.2
Boutin, A.3
-
67
-
-
84877763222
-
Adsorption Induced Transitions in Soft Porous Crystals: An Osmotic Potential Approach to Multistability and Intermediate Structures
-
Bousquet, D.; Coudert, F.-X.; Fossati, A. G. J.; Neimark, A. V.; Fuchs, A. H.; Boutin, A. Adsorption Induced Transitions in Soft Porous Crystals: An Osmotic Potential Approach to Multistability and Intermediate Structures J. Chem. Phys. 2013, 138, 174706 10.1063/1.4802888
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 174706
-
-
Bousquet, D.1
Coudert, F.-X.2
Fossati, A.G.J.3
Neimark, A.V.4
Fuchs, A.H.5
Boutin, A.6
-
68
-
-
84879374174
-
On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53
-
Ghysels, A.; Vanduyfhuys, L.; Vandichel, M.; Waroquier, M.; Van Speybroeck, V.; Smit, B. On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53 J. Phys. Chem. C 2013, 117, 11540-11554 10.1021/jp311601q
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 11540-11554
-
-
Ghysels, A.1
Vanduyfhuys, L.2
Vandichel, M.3
Waroquier, M.4
Van Speybroeck, V.5
Smit, B.6
-
69
-
-
84941420226
-
Semi-Analytical Mean-Field Model for Predicting Breathing in Metal-Organic Frameworks
-
Vanduyfhuys, L.; Ghysels, A.; Rogge, S. M. J.; Demuynck, R.; Van Speybroeck, V. Semi-Analytical Mean-Field Model for Predicting Breathing in Metal-Organic Frameworks Mol. Simul. 2015, 41, 1311-1328 10.1080/08927022.2015.1048512
-
(2015)
Mol. Simul.
, vol.41
, pp. 1311-1328
-
-
Vanduyfhuys, L.1
Ghysels, A.2
Rogge, S.M.J.3
Demuynck, R.4
Van Speybroeck, V.5
-
70
-
-
84949676871
-
A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks
-
Rogge, S. M. J.; Vanduyfhuys, L.; Ghysels, A.; Waroquier, M.; Verstraelen, T.; Maurin, G.; Van Speybroeck, V. A Comparison of Barostats for the Mechanical Characterization of Metal-Organic Frameworks J. Chem. Theory Comput. 2015, 11, 5583-5597 10.1021/acs.jctc.5b00748
-
(2015)
J. Chem. Theory Comput.
, vol.11
, pp. 5583-5597
-
-
Rogge, S.M.J.1
Vanduyfhuys, L.2
Ghysels, A.3
Waroquier, M.4
Verstraelen, T.5
Maurin, G.6
Van Speybroeck, V.7
-
71
-
-
33646471468
-
Statistical Mechanics of Fluid Mixtures
-
Kirkwood, J. G. Statistical Mechanics of Fluid Mixtures J. Chem. Phys. 1935, 3, 300-313 10.1063/1.1749657
-
(1935)
J. Chem. Phys.
, vol.3
, pp. 300-313
-
-
Kirkwood, J.G.1
-
72
-
-
84866180724
-
Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al)
-
Vanduyfhuys, L.; Verstraelen, T.; Vandichel, M.; Waroquier, M.; Van Speybroeck, V. Ab Initio Parametrized Force Field for the Flexible Metal-Organic Framework MIL-53(Al) J. Chem. Theory Comput. 2012, 8, 3217-3231 10.1021/ct300172m
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 3217-3231
-
-
Vanduyfhuys, L.1
Verstraelen, T.2
Vandichel, M.3
Waroquier, M.4
Van Speybroeck, V.5
-
73
-
-
84978814028
-
-
Horton 2.0.0, (accessed June 9, 2016).
-
Verstraelen, T.; Boguslawski, K.; Tecmer, P.; Heidar-Zadeh, F.; Chan, M.; Kim, T. D.; Zhao, T.; Vandenbrande, S.; Yang, D.; González-Espinoza, C. E.; et al., Horton 2.0.0, 2015. http://theochem.github.com/horton/ (accessed June 9, 2016).
-
(2015)
-
-
Verstraelen, T.1
Boguslawski, K.2
Tecmer, P.3
Heidar-Zadeh, F.4
Chan, M.5
Kim, T.D.6
Zhao, T.7
Vandenbrande, S.8
Yang, D.9
González-Espinoza, C.E.10
-
74
-
-
34047244217
-
QTPIE: Charge Transfer with Polarization Current Equalization. A Fluctuating Charge Model with Correct Asymptotics
-
Chen, J.; Martínez, T. J. QTPIE: Charge Transfer with Polarization Current Equalization. A Fluctuating Charge Model with Correct Asymptotics Chem. Phys. Lett. 2007, 438, 315-320 10.1016/j.cplett.2007.02.065
-
(2007)
Chem. Phys. Lett.
, vol.438
, pp. 315-320
-
-
Chen, J.1
Martínez, T.J.2
-
75
-
-
0024804228
-
Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 3. The van der Waals Potentials and Crystal Data for Aliphatic and Aromatic Hydrocarbons
-
Lii, J. H.; Allinger, N. L. Molecular Mechanics. The MM3 Force Field for Hydrocarbons. 3. The van der Waals Potentials and Crystal Data for Aliphatic and Aromatic Hydrocarbons J. Am. Chem. Soc. 1989, 111, 8576-8582 10.1021/ja00205a003
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8576-8582
-
-
Lii, J.H.1
Allinger, N.L.2
-
76
-
-
85016612531
-
Molecular Mechanics Parameters
-
Allinger, N. L.; Zhou, X.; Bergsma, J. Molecular Mechanics Parameters J. Mol. Struct.: THEOCHEM 1994, 312, 69-83 10.1016/S0166-1280(09)80008-0
-
(1994)
J. Mol. Struct.: THEOCHEM
, vol.312
, pp. 69-83
-
-
Allinger, N.L.1
Zhou, X.2
Bergsma, J.3
-
77
-
-
49449118321
-
ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks
-
Verstraelen, T.; Van Speybroeck, V.; Waroquier, M. ZEOBUILDER: A GUI Toolkit for the Construction of Complex Molecular Structures on the Nanoscale with Building Blocks J. Chem. Inf. Model. 2008, 48, 1530-1541 10.1021/ci8000748
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 1530-1541
-
-
Verstraelen, T.1
Van Speybroeck, V.2
Waroquier, M.3
-
78
-
-
0029878720
-
VMD: Visual Molecular Dynamics
-
Humphrey, W.; Dalke, A.; Schulten, K. VMD: Visual Molecular Dynamics J. Mol. Graphics 1996, 14, 33-38 10.1016/0263-7855(96)00018-5
-
(1996)
J. Mol. Graphics
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
-
79
-
-
77952819729
-
-
revision E.01; Gaussian Inc. Wallingford CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. et al., Gaussian09, revision E.01; Gaussian Inc.: Wallingford CT, 2009.
-
(2009)
Gaussian09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
-
80
-
-
4243553426
-
Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
-
Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100 10.1103/PhysRevA.38.3098
-
(1988)
Phys. Rev. A: At., Mol., Opt. Phys.
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
81
-
-
0000189651
-
Density-Functional Thermochemistry. III. The Role of Exact Exchange
-
Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
82
-
-
0345491105
-
Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
-
Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789 10.1103/PhysRevB.37.785
-
(1988)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
83
-
-
84978855047
-
Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis
-
Vosko, S. H.; Wilk, L.; Nusair, M. Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis Can. J. Phys. 1980, 58, 1200-1211 10.1139/p80-159
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
84
-
-
0005867244
-
Gaussian Basis Sets for Molecular Wavefunctions Containing Third-Row Atoms
-
Wachters, A. J. H. Gaussian Basis Sets for Molecular Wavefunctions Containing Third-Row Atoms J. Chem. Phys. 1970, 52, 1033-1036 10.1063/1.1673095
-
(1970)
J. Chem. Phys.
, vol.52
, pp. 1033-1036
-
-
Wachters, A.J.H.1
-
85
-
-
10144223417
-
Gaussian Basis Sets for Molecular Calculations. The Representation of 3d Orbitals in Transition-Metal Atoms
-
Hay, P. J. Gaussian Basis Sets for Molecular Calculations. The Representation of 3d Orbitals in Transition-Metal Atoms J. Chem. Phys. 1977, 66, 4377-4384 10.1063/1.433731
-
(1977)
J. Chem. Phys.
, vol.66
, pp. 4377-4384
-
-
Hay, P.J.1
-
86
-
-
26844534384
-
Self-Consistent Molecular Orbital Methods. 20. Basis Set for Correlated wave-Functions
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. 20. Basis Set for Correlated wave-Functions J. Chem. Phys. 1980, 72, 650-654 10.1063/1.438955
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
87
-
-
21544443397
-
Highly Correlated Systems. Excitation Energies of First Row Transition Metals Sc-Cu
-
Raghavachari, K.; Trucks, G. W. Highly Correlated Systems. Excitation Energies of First Row Transition Metals Sc-Cu J. Chem. Phys. 1989, 91, 1062-1065 10.1063/1.457230
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 1062-1065
-
-
Raghavachari, K.1
Trucks, G.W.2
-
88
-
-
84978800505
-
-
Yaff, yet another force field. (accessed June 9).
-
Verstraelen, T.; Vanduyfhuys, L.; Vandenbrande, S.; Rogge, S. M. J. Yaff, yet another force field. http://molmod.ugent.be/software/ (accessed June 9, 2016).
-
(2016)
-
-
Verstraelen, T.1
Vanduyfhuys, L.2
Vandenbrande, S.3
Rogge, S.M.J.4
-
89
-
-
77957231527
-
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
-
Ghysels, A.; Verstraelen, T.; Hemelsoet, K.; Waroquier, M.; Van Speybroeck, V. TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics J. Chem. Inf. Model. 2010, 50, 1736-1750 10.1021/ci100099g
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1736-1750
-
-
Ghysels, A.1
Verstraelen, T.2
Hemelsoet, K.3
Waroquier, M.4
Van Speybroeck, V.5
-
90
-
-
0001538909
-
Canonical Dynamics: Equilibrium Phase-Space Distributions
-
Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A: At., Mol., Opt. Phys. 1985, 31, 1695-1697 10.1103/PhysRevA.31.1695
-
(1985)
Phys. Rev. A: At., Mol., Opt. Phys.
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
91
-
-
84855241206
-
An Extension of the Canonical Ensemble Molecular Dynamics Method
-
Nosé, S. An Extension of the Canonical Ensemble Molecular Dynamics Method Mol. Phys. 1986, 57, 187-191 10.1080/00268978600100141
-
(1986)
Mol. Phys.
, vol.57
, pp. 187-191
-
-
Nosé, S.1
-
92
-
-
36449000062
-
Nosé-Hoover chains: The Canonical Ensemble via Continuous Dynamics
-
Martyna, G. J.; Klein, M. L.; Tuckerman, M. E. Nosé-Hoover chains: The Canonical Ensemble via Continuous Dynamics J. Chem. Phys. 1992, 97, 2635-2643 10.1063/1.463940
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2635-2643
-
-
Martyna, G.J.1
Klein, M.L.2
Tuckerman, M.E.3
-
93
-
-
36449003554
-
Constant Pressure Molecular Dynamics Algorithms
-
Martyna, G. J.; Tobias, D. J.; Klein, M. L. Constant Pressure Molecular Dynamics Algorithms J. Chem. Phys. 1994, 101, 4177-4189 10.1063/1.467468
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 4177-4189
-
-
Martyna, G.J.1
Tobias, D.J.2
Klein, M.L.3
-
94
-
-
0000026966
-
Explicit Reversible Integrators for Extended Systems Dynamics
-
Martyna, G. J.; Tuckerman, M. E.; Tobias, D. J.; Klein, M. L. Explicit Reversible Integrators for Extended Systems Dynamics Mol. Phys. 1996, 87, 1117-1157 10.1080/00268979600100761
-
(1996)
Mol. Phys.
, vol.87
, pp. 1117-1157
-
-
Martyna, G.J.1
Tuckerman, M.E.2
Tobias, D.J.3
Klein, M.L.4
-
95
-
-
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
-
96
-
-
77951680464
-
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
97
-
-
79952943559
-
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
-
Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465 10.1002/jcc.21759
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 1456-1465
-
-
Grimme, S.1
Ehrlich, S.2
Goerigk, L.3
-
98
-
-
0037505205
-
The One Dimensional Chain Structures of Vanadyl Glycolate and Vanadyl Acetate
-
Weeks, C.; Song, Y.; Suzuki, M.; Chernova, N. A.; Zavalij, P. Y.; Whittingham, M. S. The One Dimensional Chain Structures of Vanadyl Glycolate and Vanadyl Acetate J. Mater. Chem. 2003, 13, 1420-1423 10.1039/b208100h
-
(2003)
J. Mater. Chem.
, vol.13
, pp. 1420-1423
-
-
Weeks, C.1
Song, Y.2
Suzuki, M.3
Chernova, N.A.4
Zavalij, P.Y.5
Whittingham, M.S.6
-
99
-
-
0001752768
-
The Cambridge Structural Database: A Quarter of a Million Crystal Structures and Rising
-
Allen, F. H. The Cambridge Structural Database: A Quarter of a Million Crystal Structures and Rising Acta Crystallogr., Sect. B: Struct. Sci. 2002, 58, 380-388 10.1107/S0108768102003890
-
(2002)
Acta Crystallogr., Sect. B: Struct. Sci.
, vol.58
, pp. 380-388
-
-
Allen, F.H.1
-
100
-
-
33750559983
-
Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
-
Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
102
-
-
35748970999
-
Metal-Organic Frameworks Provide Large Negative Thermal Expansion Behavior
-
Han, S. S.; Goddard, W. A., III Metal-Organic Frameworks Provide Large Negative Thermal Expansion Behavior J. Phys. Chem. C 2007, 111, 15185-15191 10.1021/jp075389s
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 15185-15191
-
-
Han, S.S.1
Goddard, W.A.2
-
103
-
-
43749100514
-
Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers
-
Greathouse, J. A.; Allendorf, M. D. Force Field Validation for Molecular Dynamics Simulations of IRMOF-1 and Other Isoreticular Zinc Carboxylate Coordination Polymers J. Phys. Chem. C 2008, 112, 5795-5802 10.1021/jp076853w
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 5795-5802
-
-
Greathouse, J.A.1
Allendorf, M.D.2
-
104
-
-
61949237711
-
Systematic First Principles Parameterization of Force Fields for Metal-Organic Frameworks Using a Genetic Algorithm Approach
-
Tafipolsky, M.; Schmid, R. Systematic First Principles Parameterization of Force Fields for Metal-Organic Frameworks Using a Genetic Algorithm Approach J. Phys. Chem. B 2009, 113, 1341-1315 10.1021/jp807487f
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 1341
-
-
Tafipolsky, M.1
Schmid, R.2
-
105
-
-
79953851712
-
Structural Transitions in MIL-53(Cr): View from the Outside and Inside
-
Neimark, A. V.; Coudert, F.-X.; Triguero, C.; Boutin, A.; Fuchs, A. H.; Beurroies, I.; Denoyel, R. Structural Transitions in MIL-53(Cr): View from the Outside and Inside Langmuir 2011, 27, 4734-4741 10.1021/la200094x
-
(2011)
Langmuir
, vol.27
, pp. 4734-4741
-
-
Neimark, A.V.1
Coudert, F.-X.2
Triguero, C.3
Boutin, A.4
Fuchs, A.H.5
Beurroies, I.6
Denoyel, R.7
|