-
1
-
-
33744516812
-
Ligand-Directed Strategy for Zeolite-Type Metal-Organic Frameworks: Zinc(II) Imidazolates with Unusual Zeolitic Topologies
-
Huang, X. C.; Lin, Y. Y.; Zhang, J. P.; Chen, X. M. Ligand-Directed Strategy for Zeolite-Type Metal-Organic Frameworks: Zinc(II) Imidazolates with Unusual Zeolitic Topologies Angew. Chem., Int. Ed. 2006, 45, 1557-1559
-
(2006)
Angew. Chem., Int. Ed.
, vol.45
, pp. 1557-1559
-
-
Huang, X.C.1
Lin, Y.Y.2
Zhang, J.P.3
Chen, X.M.4
-
2
-
-
33745900775
-
Exceptional Chemical and Thermal Stability of Zeolitic Imidazolate Frameworks
-
Park, K. S.; Ni, Z.; Cote, A. P.; Choi, J. Y.; Huang, R.; Uribe-Romo, F. J.; Chae, H. K.; O'Keeffe, M.; Yaghi, O. M. Exceptional Chemical and Thermal Stability of Zeolitic Imidazolate Frameworks Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 10186-10191
-
(2006)
Proc. Natl. Acad. Sci. U.S.A.
, vol.103
, pp. 10186-10191
-
-
Park, K.S.1
Ni, Z.2
Cote, A.P.3
Choi, J.Y.4
Huang, R.5
Uribe-Romo, F.J.6
Chae, H.K.7
O'Keeffe, M.8
Yaghi, O.M.9
-
3
-
-
43449107668
-
Colossal Cages in Zeolitic Imidazolate Frameworks as Selective Carbon Dioxide Reservoirs
-
Wang, B.; Côté, A. P.; Furukawa, H.; O'Keeffe, M.; Yaghi, O. M. Colossal Cages in Zeolitic Imidazolate Frameworks as Selective Carbon Dioxide Reservoirs Nature 2008, 453, 207-211
-
(2008)
Nature
, vol.453
, pp. 207-211
-
-
Wang, B.1
Côté, A.P.2
Furukawa, H.3
O'Keeffe, M.4
Yaghi, O.M.5
-
4
-
-
39349109812
-
2 Capture
-
2 Capture Science 2008, 319, 939-943
-
(2008)
Science
, vol.319
, pp. 939-943
-
-
Banerjee, R.1
Phan, A.2
Wang, B.3
Knobler, C.4
Furukawa, H.5
O'Keeffe, M.6
Yaghi, O.M.7
-
5
-
-
75449104346
-
Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks
-
Phan, A.; Doonan, C. J.; Uribe-Romo, F. J.; Knobler, C. B.; O'Keeffe, M.; Yaghi, O. M. Synthesis, Structure, and Carbon Dioxide Capture Properties of Zeolitic Imidazolate Frameworks Acc. Chem. Res. 2010, 43, 58-67
-
(2010)
Acc. Chem. Res.
, vol.43
, pp. 58-67
-
-
Phan, A.1
Doonan, C.J.2
Uribe-Romo, F.J.3
Knobler, C.B.4
O'Keeffe, M.5
Yaghi, O.M.6
-
6
-
-
79551475836
-
Rapid Synthesis of Zeolitic Imidazolate Framework-8 (ZIF-8) Nanocrystals in an Aqueous System
-
Pan, Y.; Liu, Y.; Zeng, G.; Zhao, L.; Lai, Z. Rapid Synthesis of Zeolitic Imidazolate Framework-8 (ZIF-8) Nanocrystals in an Aqueous System Chem. Commun. 2011, 47, 2071-2073
-
(2011)
Chem. Commun.
, vol.47
, pp. 2071-2073
-
-
Pan, Y.1
Liu, Y.2
Zeng, G.3
Zhao, L.4
Lai, Z.5
-
7
-
-
77956576425
-
Synthesis of Zeolitic Imidazolate Framework Films and Membranes with Controlled Microstructures
-
McCarthy, M. C.; Varela-Guerrero, V.; Barnett, G. V.; Jeong, H.-K. Synthesis of Zeolitic Imidazolate Framework Films and Membranes with Controlled Microstructures Langmuir 2010, 26, 14636-14641
-
(2010)
Langmuir
, vol.26
, pp. 14636-14641
-
-
McCarthy, M.C.1
Varela-Guerrero, V.2
Barnett, G.V.3
Jeong, H.-K.4
-
8
-
-
80051960124
-
Biobutanol Separation with the Metal-Organic Framework ZIF-8
-
Saint Remi, J. C.; Remy, T.; Van Hunskerken, V.; van de Perre, S.; Duerinck, T.; Maes, M.; De Vos, D.; Gobechiya, E.; Kirschhock, C. E. A.; Baron, G. V.; Denayer, J. F. M. Biobutanol Separation with the Metal-Organic Framework ZIF-8 ChemSusChem 2011, 4, 1074-1077
-
(2011)
ChemSusChem
, vol.4
, pp. 1074-1077
-
-
Saint Remi, J.C.1
Remy, T.2
Van Hunskerken, V.3
Van De Perre, S.4
Duerinck, T.5
Maes, M.6
De Vos, D.7
Gobechiya, E.8
Kirschhock, C.E.A.9
Baron, G.V.10
Denayer, J.F.M.11
-
10
-
-
84862067341
-
Comparison of the Behavior of Metal-Organic Frameworks and Zeolites for Hydrocarbon Separations
-
Peralta, D.; Chaplais, G.; Simon-Masseron, A.; Barthelet, K.; Chizallet, C.; Quoineaud, A.-A.; Pirngruber, G. D. Comparison of the Behavior of Metal-Organic Frameworks and Zeolites for Hydrocarbon Separations J. Am. Chem. Soc. 2012, 134, 8115-8126
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 8115-8126
-
-
Peralta, D.1
Chaplais, G.2
Simon-Masseron, A.3
Barthelet, K.4
Chizallet, C.5
Quoineaud, A.-A.6
Pirngruber, G.D.7
-
11
-
-
84857714867
-
ZIF-8 Immobilized Nickel Nanoparticles: Highly Effective Catalysts for Hydrogen Generation from Hydrolysis of Ammonia Borane
-
Li, P.-Z.; Aranishi, K.; Xu, Q. ZIF-8 Immobilized Nickel Nanoparticles: Highly Effective Catalysts for Hydrogen Generation from Hydrolysis of Ammonia Borane Chem. Commun. 2012, 48, 3173-3175
-
(2012)
Chem. Commun.
, vol.48
, pp. 3173-3175
-
-
Li, P.-Z.1
Aranishi, K.2
Xu, Q.3
-
12
-
-
84865725543
-
Yolk-Shell Nanocrystal@ZIF-8 Nanostructures for Gas-Phase Heterogeneous Catalysis with Selectivity Control
-
Kuo, C.-H.; Tang, Y.; Chou, L.-Y.; Sneed, B. T.; Brodsky, C. N.; Zhao, Z.; Tsung, C.-K. Yolk-Shell Nanocrystal@ZIF-8 Nanostructures for Gas-Phase Heterogeneous Catalysis with Selectivity Control J. Am. Chem. Soc. 2012, 134, 14345-14348
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 14345-14348
-
-
Kuo, C.-H.1
Tang, Y.2
Chou, L.-Y.3
Sneed, B.T.4
Brodsky, C.N.5
Zhao, Z.6
Tsung, C.-K.7
-
13
-
-
78149458801
-
Adsorption Properties in High Optical Quality NanoZIF-8 Thin Films with Tunable Thickness
-
Demessence, A.; Boissiere, C.; Grosso, D.; Horcajada, P.; Serre, C.; Ferey, G.; Soler-Illia, G. J. A. A.; Sanchez, C. Adsorption Properties in High Optical Quality NanoZIF-8 Thin Films with Tunable Thickness J. Mater. Chem. 2010, 20, 7676-7681
-
(2010)
J. Mater. Chem.
, vol.20
, pp. 7676-7681
-
-
Demessence, A.1
Boissiere, C.2
Grosso, D.3
Horcajada, P.4
Serre, C.5
Ferey, G.6
Soler-Illia, G.J.A.A.7
Sanchez, C.8
-
14
-
-
77953295925
-
Metal-Organic Frameworks as Sensors: A ZIF-8 Based Fabry-Pérot Device as a Selective Sensor for Chemical Vapors and Gases
-
Lu, G.; Hupp, J. T. Metal-Organic Frameworks as Sensors: A ZIF-8 Based Fabry-Pérot Device as a Selective Sensor for Chemical Vapors and Gases J. Am. Chem. Soc. 2010, 132, 7832-7833
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 7832-7833
-
-
Lu, G.1
Hupp, J.T.2
-
15
-
-
84862162170
-
Zeolitic Imidazolate Framework-8 as Efficient pH-Sensitive Drug Delivery Vehicle
-
Sun, C.-Y.; Qin, C.; Wang, X.-L.; Yang, G.-S.; Shao, K.-Z.; Lan, Y.-Q.; Su, Z.-M.; Huang, P.; Wang, C.-G.; Wang, E.-B. Zeolitic Imidazolate Framework-8 as Efficient pH-Sensitive Drug Delivery Vehicle Dalton Trans. 2012, 41, 6906-6909
-
(2012)
Dalton Trans.
, vol.41
, pp. 6906-6909
-
-
Sun, C.-Y.1
Qin, C.2
Wang, X.-L.3
Yang, G.-S.4
Shao, K.-Z.5
Lan, Y.-Q.6
Su, Z.-M.7
Huang, P.8
Wang, C.-G.9
Wang, E.-B.10
-
16
-
-
84555179089
-
Formate Modulated Solvothermal Synthesis of ZIF-8 Investigated Using Time-Resolved in Situ X-ray Diffraction and Scanning Electron Microscopy
-
Cravillon, J.; Schroeder, C. A.; Bux, H.; Rothkirch, A.; Caro, J.; Wiebcke, M. Formate Modulated Solvothermal Synthesis of ZIF-8 Investigated Using Time-Resolved in Situ X-ray Diffraction and Scanning Electron Microscopy CrystEngComm 2012, 14, 492-498
-
(2012)
CrystEngComm
, vol.14
, pp. 492-498
-
-
Cravillon, J.1
Schroeder, C.A.2
Bux, H.3
Rothkirch, A.4
Caro, J.5
Wiebcke, M.6
-
17
-
-
84868272402
-
Size-Controlled Synthesis of Zeolitic Imidazolate Framework-8 (ZIF-8) Crystals in an Aqueous System at Room Temperature
-
Tanaka, S.; Kida, K.; Okita, M.; Ito, Y.; Miyake, Y. Size-Controlled Synthesis of Zeolitic Imidazolate Framework-8 (ZIF-8) Crystals in an Aqueous System at Room Temperature Chem. Lett. 2012, 41, 1337-1339
-
(2012)
Chem. Lett.
, vol.41
, pp. 1337-1339
-
-
Tanaka, S.1
Kida, K.2
Okita, M.3
Ito, Y.4
Miyake, Y.5
-
18
-
-
84879845914
-
Synthesis and Adsorption Properties of ZIF-8 Nanoparticles Using a Micromixer
-
Yamamoto, D.; Maki, T.; Watanabe, S.; Tanaka, H.; Miyahara, M. T.; Mae, K. Synthesis and Adsorption Properties of ZIF-8 Nanoparticles Using a Micromixer Chem. Eng. J. 2013, 227, 145-150
-
(2013)
Chem. Eng. J.
, vol.227
, pp. 145-150
-
-
Yamamoto, D.1
Maki, T.2
Watanabe, S.3
Tanaka, H.4
Miyahara, M.T.5
Mae, K.6
-
19
-
-
84875772040
-
Formation of High Crystalline ZIF-8 in an Aqueous Solution
-
Kida, K.; Okita, M.; Fujita, K.; Tanaka, S.; Miyake, Y. Formation of High Crystalline ZIF-8 in an Aqueous Solution CrystEngComm 2013, 15, 1794-1801
-
(2013)
CrystEngComm
, vol.15
, pp. 1794-1801
-
-
Kida, K.1
Okita, M.2
Fujita, K.3
Tanaka, S.4
Miyake, Y.5
-
20
-
-
77955336495
-
2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation
-
2 Adsorbents: Ab Initio Based Grand Canonical Monte Carlo Simulation J. Phys. Chem. C 2010, 114, 12039-12047
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 12039-12047
-
-
Han, S.S.1
Choi, S.-H.2
Goddard III, W.A.3
-
22
-
-
68549135150
-
Adsorption Sites of Hydrogen in Zeolitic Imidazolate Frameworks
-
Zhou, M.; Wang, Q.; Zhang, L.; Liu, Y.-C.; Kang, Y. Adsorption Sites of Hydrogen in Zeolitic Imidazolate Frameworks J. Phys. Chem. B 2009, 113, 11049-11053
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 11049-11053
-
-
Zhou, M.1
Wang, Q.2
Zhang, L.3
Liu, Y.-C.4
Kang, Y.5
-
24
-
-
75749120220
-
2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations
-
2 on Zeolitic Imidazolate Frameworks: Experiments and Simulations Chem.-Eur. J. 2010, 16, 1560-1571
-
(2010)
Chem.-Eur. J.
, vol.16
, pp. 1560-1571
-
-
Perez-Pellitero, J.1
Amrouche, H.2
Siperstein, F.R.3
Pirngruber, G.4
Nieto-Draghi, C.5
Chaplais, G.6
Simon-Masseron, A.7
Bazer-Bachi, D.8
Peralta, D.9
Bats, N.10
-
25
-
-
80053260428
-
Effect of Temperature on Gas Adsorption and Separation in ZIF-8: A Combined Experimental and Molecular Simulation Study
-
Huang, H.; Zhang, W.; Liu, D.; Liu, B.; Chen, G.; Zhong, C. Effect of Temperature on Gas Adsorption and Separation in ZIF-8: A Combined Experimental and Molecular Simulation Study Chem. Eng. Sci. 2011, 66, 6297-6305
-
(2011)
Chem. Eng. Sci.
, vol.66
, pp. 6297-6305
-
-
Huang, H.1
Zhang, W.2
Liu, D.3
Liu, B.4
Chen, G.5
Zhong, C.6
-
26
-
-
0042041206
-
UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations
-
Rappé, 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
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 10024-10035
-
-
Rappé, A.K.1
Casewit, C.J.2
Colwell, K.S.3
Goddard, W.A.4
Skiff, W.M.5
-
27
-
-
9144240095
-
DREIDING: A Generic Force Field for Molecular Simulations
-
Mayo, S. L.; Olafson, B. D.; Goddard, W. A. DREIDING: A Generic Force Field for Molecular Simulations J. Phys. Chem. 1990, 94, 8897-8909
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8897-8909
-
-
Mayo, S.L.1
Olafson, B.D.2
Goddard, W.A.3
-
28
-
-
70349923047
-
The Effect of Pressure on ZIF-8: Increasing Pore Size with Pressure and the Formation of a High-Pressure Phase at 1.47 GPa
-
Moggach, S. A.; Bennett, T. D.; Cheetham, A. K. The Effect of Pressure on ZIF-8: Increasing Pore Size with Pressure and the Formation of a High-Pressure Phase at 1.47 GPa Angew. Chem., Int. Ed. 2009, 48, 7087-7089
-
(2009)
Angew. Chem., Int. Ed.
, vol.48
, pp. 7087-7089
-
-
Moggach, S.A.1
Bennett, T.D.2
Cheetham, A.K.3
-
29
-
-
79958804684
-
Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations
-
Fairen-Jimenez, D.; Moggach, S. A.; Wharmby, M. T.; Wright, P. A.; Parsons, S.; Düren, T. Opening the Gate: Framework Flexibility in ZIF-8 Explored by Experiments and Simulations J. Am. Chem. Soc. 2011, 133, 8900-8902
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 8900-8902
-
-
Fairen-Jimenez, D.1
Moggach, S.A.2
Wharmby, M.T.3
Wright, P.A.4
Parsons, S.5
Düren, T.6
-
30
-
-
84864982276
-
Flexibility and Swing Effect on the Adsorption of Energy-Related Gases on ZIF-8: Combined Experimental and Simulation Study
-
Fairen-Jimenez, D.; Galvelis, R.; Torrisi, A.; Gellan, A. D.; Wharmby, M. T.; Wright, P. A.; Mellot-Draznieks, C.; Düren, T. Flexibility and Swing Effect on the Adsorption of Energy-Related Gases on ZIF-8: Combined Experimental and Simulation Study Dalton Trans. 2012, 41, 10752-10762
-
(2012)
Dalton Trans.
, vol.41
, pp. 10752-10762
-
-
Fairen-Jimenez, D.1
Galvelis, R.2
Torrisi, A.3
Gellan, A.D.4
Wharmby, M.T.5
Wright, P.A.6
Mellot-Draznieks, C.7
Düren, T.8
-
31
-
-
84855874203
-
On the Impact of Sorbent Mobility on the Sorbed Phase Equilibria and Dynamics: A Study of Methane and Carbon Dioxide within the Zeolite Imidazolate Framework-8
-
Pantatosaki, E.; Megariotis, G.; Pusch, A.-K.; Chmelik, C.; Stallmach, F.; Papadopoulos, G. K. On the Impact of Sorbent Mobility on the Sorbed Phase Equilibria and Dynamics: A Study of Methane and Carbon Dioxide within the Zeolite Imidazolate Framework-8 J. Phys. Chem. C 2012, 116, 201-207
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 201-207
-
-
Pantatosaki, E.1
Megariotis, G.2
Pusch, A.-K.3
Chmelik, C.4
Stallmach, F.5
Papadopoulos, G.K.6
-
33
-
-
84864511418
-
Modeling Flexibility in Metal-Organic Frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field Approaches for Bonded Interactions
-
Garberoglio, G.; Taioli, S. Modeling Flexibility in Metal-Organic Frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field Approaches for Bonded Interactions Microporous Mesoporous Mater. 2012, 163, 215-220
-
(2012)
Microporous Mesoporous Mater.
, vol.163
, pp. 215-220
-
-
Garberoglio, G.1
Taioli, S.2
-
34
-
-
84860504047
-
Understanding Gas-Induced Structural Deformation of ZIF-8
-
Ania, C. O.; Garcia-Perez, E.; Haro, M.; Gutierrez-Sevillano, J. J.; Valdes-Solis, T.; Parra, J. B.; Calero, S. Understanding Gas-Induced Structural Deformation of ZIF-8 J. Phys. Chem. Lett. 2012, 3, 1159-1164
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 1159-1164
-
-
Ania, C.O.1
Garcia-Perez, E.2
Haro, M.3
Gutierrez-Sevillano, J.J.4
Valdes-Solis, T.5
Parra, J.B.6
Calero, S.7
-
35
-
-
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
-
(2013)
J. Am. Chem. Soc.
, vol.135
, pp. 3722-3728
-
-
Zhang, L.1
Hu, Z.2
Jiang, J.3
-
36
-
-
65149093259
-
Free Energy Analysis for Adsorption-Induced Lattice Transition of Flexible Coordination Framework
-
Watanabe, S.; Sugiyama, H.; Adachi, H.; Tanaka, H.; Miyahara, M. T. Free Energy Analysis for Adsorption-Induced Lattice Transition of Flexible Coordination Framework J. Chem. Phys. 2009, 130, 164707
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 164707
-
-
Watanabe, S.1
Sugiyama, H.2
Adachi, H.3
Tanaka, H.4
Miyahara, M.T.5
-
37
-
-
84858773909
-
Adsorption-Induced Structural Transition of an Interpenetrated Porous Coordination Polymer: Detailed Exploration of Free Energy Profiles
-
Sugiyama, H.; Watanabe, S.; Tanaka, H.; Miyahara, M. T. Adsorption-Induced Structural Transition of an Interpenetrated Porous Coordination Polymer: Detailed Exploration of Free Energy Profiles Langmuir 2012, 28, 5093-5100
-
(2012)
Langmuir
, vol.28
, pp. 5093-5100
-
-
Sugiyama, H.1
Watanabe, S.2
Tanaka, H.3
Miyahara, M.T.4
-
38
-
-
84873642459
-
Simulation Study for Adsorption-Induced Structural Transition in Stacked-Layer Porous Coordination Polymers: Equilibrium and Hysteretic Adsorption Behaviors
-
Numaguchi, R.; Tanaka, H.; Watanabe, S.; Miyahara, M.T. Simulation Study for Adsorption-Induced Structural Transition in Stacked-Layer Porous Coordination Polymers: Equilibrium and Hysteretic Adsorption Behaviors J. Chem. Phys. 2013, 138, 054708
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 054708
-
-
Numaguchi, R.1
Tanaka, H.2
Watanabe, S.3
Miyahara, M.T.4
-
39
-
-
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
-
(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
-
40
-
-
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
-
(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
-
41
-
-
79959231217
-
Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations
-
Rana, M. K.; Pazzona, F. G.; Suffritti, G. B.; Demontis, P.; Masia, M. Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations J. Chem. Theory Comput. 2011, 7, 1575-1582
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 1575-1582
-
-
Rana, M.K.1
Pazzona, F.G.2
Suffritti, G.B.3
Demontis, P.4
Masia, M.5
-
42
-
-
0242663237
-
A Point-Charge Force Field for Molecular Mechanics Simulations of Proteins Based on Condensed-Phase Quantum Mechanical Calculations
-
Duan, Y.; Wu, C.; Chowdhury, S.; Lee, M. C.; Xiong, G. M.; Zhang, W.; Yang, R.; Cieplak, P.; Luo, R.; Lee, T.; Caldwell, J.; Wang, J. M.; Kollman, P. A Point-Charge Force Field for Molecular Mechanics Simulations of Proteins Based on Condensed-Phase Quantum Mechanical Calculations J. Comput. Chem. 2003, 24, 1999-2012
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1999-2012
-
-
Duan, Y.1
Wu, C.2
Chowdhury, S.3
Lee, M.C.4
Xiong, G.M.5
Zhang, W.6
Yang, R.7
Cieplak, P.8
Luo, R.9
Lee, T.10
Caldwell, J.11
Wang, J.M.12
Kollman, P.13
-
43
-
-
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
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
44
-
-
34447260582
-
An All Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules
-
Delley, B. An All Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules J. Chem. Phys. 1990, 92, 508-517
-
(1990)
J. Chem. Phys.
, vol.92
, pp. 508-517
-
-
Delley, B.1
-
45
-
-
0034319689
-
3 Approach
-
3 Approach J. Chem. Phys. 2000, 113, 7756-7764
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 7756-7764
-
-
Delley, B.1
-
46
-
-
33646037865
-
The Lennard-Jones Equation of State Revisited
-
Johnson, J. K.; Zollweg, J. A.; Gubbins, K. E. The Lennard-Jones Equation of State Revisited Mol. Phys. 1993, 78, 591-618
-
(1993)
Mol. Phys.
, vol.78
, pp. 591-618
-
-
Johnson, J.K.1
Zollweg, J.A.2
Gubbins, K.E.3
-
47
-
-
84946647889
-
Thermodynamic and Structural Properties of Model Systems at Solid-Fluid Coexistence II. Melting and Sublimation of the Lennard-Jones System
-
Agrawal, R.; Kofke, D. A. Thermodynamic and Structural Properties of Model Systems at Solid-Fluid Coexistence II. Melting and Sublimation of the Lennard-Jones System Mol. Phys. 1995, 85, 43-59
-
(1995)
Mol. Phys.
, vol.85
, pp. 43-59
-
-
Agrawal, R.1
Kofke, D.A.2
-
48
-
-
0034297388
-
Gauge Cell Method for Simulation Studies of Phase Transitions in Confined Systems
-
Neimark, A. V.; Vishnyakov, A. Gauge Cell Method for Simulation Studies of Phase Transitions in Confined Systems Phys. Rev. E 2000, 62, 4611-4622
-
(2000)
Phys. Rev. e
, vol.62
, pp. 4611-4622
-
-
Neimark, A.V.1
Vishnyakov, A.2
-
50
-
-
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
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 933-938
-
-
Zheng, B.1
Sant, M.2
Demontis, P.3
Suffritti, G.B.4
-
51
-
-
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
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 244703
-
-
Hu, Z.1
Zhang, L.2
Jiang, J.3
|