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Volumn 29, Issue 1, 2017, Pages 199-212

Computational chemistry methods for nanoporous materials

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PROPERTIES; NANOPORES; PLASMA INTERACTIONS; POROUS MATERIALS;

EID: 85015673825     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/acs.chemmater.6b02994     Document Type: Review
Times cited : (73)

References (118)
  • 1
    • 65349158272 scopus 로고    scopus 로고
    • Selective gas adsorption and separation in metal-organic frameworks
    • Li, J.-R.; Kuppler, R. J.; Zhou, H.-C. Selective gas adsorption and separation in metal-organic frameworks. Chem. Soc. Rev. 2009, 38, 1477.
    • (2009) Chem. Soc. Rev , vol.38 , pp. 1477
    • Li, J.-R.1    Kuppler, R.J.2    Zhou, H.-C.3
  • 2
    • 48749130447 scopus 로고    scopus 로고
    • Gas storage in nanoporous materials
    • Morris, R. E.; Wheatley, P. S. Gas Storage in Nanoporous Materials. Angew. Chem., Int. Ed. 2008, 47, 4966-4981.
    • (2008) Angew. Chem., Int. Ed , vol.47 , pp. 4966-4981
    • Morris, R.E.1    Wheatley, P.S.2
  • 3
    • 0037436556 scopus 로고    scopus 로고
    • The impact of nanoscience on heterogeneous catalysis
    • Bell, A. T. The Impact of Nanoscience on Heterogeneous Catalysis. Science 2003, 299, 1688-1691.
    • (2003) Science , vol.299 , pp. 1688-1691
    • Bell, A.T.1
  • 4
    • 80054771083 scopus 로고    scopus 로고
    • Nanoscale metal-organic frameworks for biomedical imaging and drug delivery
    • Della Rocca, J. D.; Liu, D.; Lin, W. Nanoscale Metal-Organic Frameworks for Biomedical Imaging and Drug Delivery. Acc. Chem. Res. 2011, 44, 957-968.
    • (2011) Acc. Chem. Res , vol.44 , pp. 957-968
    • Della Rocca, J.D.1    Liu, D.2    Lin, W.3
  • 5
    • 84883066942 scopus 로고    scopus 로고
    • 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, 1230444-1230444.
    • (2013) Science , vol.341 , pp. 1230444
    • Furukawa, H.1    Cordova, K.E.2    O'Keeffe, M.3    Yaghi, O.M.4
  • 6
    • 0037142065 scopus 로고    scopus 로고
    • Ordered porous materials for emerging applications
    • Davis, M. E. Ordered porous materials for emerging applications. Nature 2002, 417, 813-821.
    • (2002) Nature , vol.417 , pp. 813-821
    • Davis, M.E.1
  • 7
    • 84863012686 scopus 로고    scopus 로고
    • 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.
    • (2012) Chem. Rev , vol.112 , pp. 673-674
    • Zhou, H.-C.1    Long, J.R.2    Yaghi, O.M.3
  • 8
    • 84925813154 scopus 로고    scopus 로고
    • Responsive metal-organic frameworks and framework materials: under pressure, taking the heat
    • 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.
    • (2015) The Spotlight, with Friends. Chem. Mater , vol.27 , pp. 1905-1916
    • Coudert, F.-X.1
  • 11
    • 0001184632 scopus 로고
    • Nonequilibrium molecular dynamics
    • Hoover, W. G. Nonequilibrium Molecular Dynamics. Annu. Rev. Phys. Chem. 1983, 34, 103-127.
    • (1983) Annu. Rev. Phys. Chem , vol.34 , pp. 103-127
    • Hoover, W.G.1
  • 12
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864-B871.
    • (1964) Phys. Rev , vol.136 , pp. B864-B871
    • Hohenberg, P.1    Kohn, W.2
  • 13
    • 0042113153 scopus 로고
    • Self-Consistent equations including exchange and correlation effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
    • (1965) Phys. Rev , vol.140 , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 15
    • 84962221807 scopus 로고    scopus 로고
    • Reproducibility in density functional theory calculations of solids
    • Lejaeghere, K.; et al. Reproducibility in density functional theory calculations of solids. Science 2016, 351, aad3000- Aad3000.
    • (2016) Science , vol.351 , pp. aad3000-Aad3000
    • Lejaeghere, K.1
  • 18
    • 84959487361 scopus 로고    scopus 로고
    • Defects in metalorganic frameworks: A compromise between adsorption and stability?
    • Thornton, A. W.; Babarao, R.; Jain, A.; Trousselet, F.; Coudert, F.-X. Defects in metalorganic frameworks: A compromise between adsorption and stability? Dalton Trans. 2016, 45, 4352-4359.
    • (2016) Dalton Trans , vol.45 , pp. 4352-4359
    • Thornton, A.W.1    Babarao, R.2    Jain, A.3    Trousselet, F.4    Coudert, F.-X.5
  • 20
    • 84877783026 scopus 로고    scopus 로고
    • Metalorganic frameworks with wine-rack motif: What determines their flexibility and elastic properties?
    • Ortiz, A. U.; Boutin, A.; Fuchs, A. H.; Coudert, F.-X. Metalorganic frameworks with wine-rack motif: What determines their flexibility and elastic properties? J. Chem. Phys. 2013, 138, 174703.
    • (2013) J. Chem. Phys , vol.138 , pp. 174703
    • Ortiz, A.U.1    Boutin, A.2    Fuchs, A.H.3    Coudert, F.-X.4
  • 21
    • 3242884626 scopus 로고    scopus 로고
    • Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
    • Heyd, J.; Scuseria, G. E. Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. J. Chem. Phys. 2004, 121, 1187.
    • (2004) J. Chem. Phys , vol.121 , pp. 1187
    • Heyd, J.1    Scuseria, G.E.2
  • 22
    • 33750559983 scopus 로고    scopus 로고
    • 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
  • 23
    • 84969771412 scopus 로고    scopus 로고
    • Dispersion-Corrected mean-field electronic structure methods
    • Grimme, S.; Hansen, A.; Brandenburg, J. G.; Bannwarth, C. Dispersion-Corrected Mean-Field Electronic Structure Methods. Chem. Rev. 2016, 116, 5105-5154.
    • (2016) Chem. Rev , vol.116 , pp. 5105-5154
    • Grimme, S.1    Hansen, A.2    Brandenburg, J.G.3    Bannwarth, C.4
  • 24
    • 84898430298 scopus 로고    scopus 로고
    • DFT-D3 study of some molecular crystals
    • Moellmann, J.; Grimme, S. DFT-D3 Study of Some Molecular Crystals. J. Phys. Chem. C 2014, 118, 7615-7621.
    • (2014) J. Phys. Chem. C , vol.118 , pp. 7615-7621
    • Moellmann, J.1    Grimme, S.2
  • 25
    • 84861873145 scopus 로고    scopus 로고
    • Accurate and efficient method for many-body van der waals interactions
    • Tkatchenko, A.; DiStasio, R. A.; Car, R.; Scheffler, M. Accurate and Efficient Method for Many-Body van der Waals Interactions. Phys. Rev. Lett. 2012, 108, 236402.
    • (2012) Phys. Rev. Lett , vol.108 , pp. 236402
    • Tkatchenko, A.1    DiStasio, R.A.2    Car, R.3    Scheffler, M.4
  • 26
    • 84944409952 scopus 로고    scopus 로고
    • 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.; Speybroeck, V. 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.
    • (2015) J. Phys. Chem. C , vol.119 , pp. 23752-23766
    • Vanpoucke, D.E.P.1    Lejaeghere, K.2    Speybroeck, V.V.3    Waroquier, M.4    Ghysels, A.5
  • 27
    • 0037127094 scopus 로고    scopus 로고
    • 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.
    • (2002) Angew. Chem., Int. Ed , vol.41 , pp. 281-284
    • Barthelet, K.1    Marrot, J.2    Riou, D.3    Férey, G.4
  • 28
    • 84968510937 scopus 로고
    • A Class of methods for solving nonlinear simultaneous equations
    • Broyden, C. G. A class of methods for solving nonlinear simultaneous equations. Mathematics of Computation 1965, 19, 577- 577.
    • (1965) Mathematics of Computation , vol.19 , pp. 577
    • Broyden, C.G.1
  • 29
    • 0000738606 scopus 로고
    • Modified broyden's method for accelerating convergence in self-consistent calculations
    • Johnson, D. D. Modified Broyden's method for accelerating convergence in self-consistent calculations. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 38, 12807-12813.
    • (1988) Phys. Rev. B: Condens. Matter Mater. Phys , vol.38 , pp. 12807-12813
    • Johnson, D.D.1
  • 31
    • 77955582200 scopus 로고    scopus 로고
    • 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.
    • (2010) J. Chem. Theory Comput , vol.6 , pp. 2455-2468
    • Manz, T.A.1    Sholl, D.S.2
  • 32
    • 84975069881 scopus 로고    scopus 로고
    • ELATE: An open-source online application for analysis and visualization of elastic tensors
    • Gaillac, R.; Pullumbi, P.; Coudert, F.-X. ELATE: An open-source online application for analysis and visualization of elastic tensors. J. Phys.: Condens. Matter 2016, 28, 275201.
    • (2016) J. Phys.: Condens. Matter , vol.28 , pp. 275201
    • Gaillac, R.1    Pullumbi, P.2    Coudert, F.-X.3
  • 33
    • 70349568754 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
    • Giannozzi, P.; et al. QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 2009, 21, 395502.
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 34
    • 50149093649 scopus 로고    scopus 로고
    • Ab-initio simulations of materials using VASP: Density-functional theory and beyond
    • Hafner, J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond. J. Comput. Chem. 2008, 29, 2044-2078.
    • (2008) J. Comput. Chem , vol.29 , pp. 2044-2078
    • Hafner, J.1
  • 36
    • 2742575267 scopus 로고    scopus 로고
    • Structure and reactivity of silica and zeolite catalysts by a combined quantum mechanics[ndash ]shell-model potential approach based on DFT
    • Sierka, M.; Sauer, J. Structure and reactivity of silica and zeolite catalysts by a combined quantum mechanics[ndash ]shell-model potential approach based on DFT. Faraday Discuss. 1997, 106, 41-62.
    • (1997) Faraday Discuss , vol.106 , pp. 41-62
    • Sierka, M.1    Sauer, J.2
  • 37
    • 84930216619 scopus 로고    scopus 로고
    • Million-Fold electrical conductivity enhancement in fe 2 (debdc) versus mn 2 (debdc) (e = s, o)
    • Sun, L.; Hendon, C. H.; Minier, M. A.; Walsh, A.; Dinca, M. Million-Fold Electrical Conductivity Enhancement in Fe 2 (DEBDC) versus Mn 2 (DEBDC) (E = S, O). J. Am. Chem. Soc. 2015, 137, 6164-6167.
    • (2015) J. Am. Chem. Soc , vol.137 , pp. 6164-6167
    • Sun, L.1    Hendon, C.H.2    Minier, M.A.3    Walsh, A.4    Dinca, M.5
  • 38
    • 84931037811 scopus 로고    scopus 로고
    • 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.
    • (2015) Chem, Rev , vol.115 , pp. 6051-6111
    • Odoh, S.O.1    Cramer, C.J.2    Truhlar, D.G.3    Gagliardi, L.4
  • 40
    • 84939863730 scopus 로고    scopus 로고
    • 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.
    • (2016) Coord. Chem. Rev , vol.307 , pp. 211-236
    • Coudert, F.-X.1    Fuchs, A.H.2
  • 41
    • 77957897061 scopus 로고    scopus 로고
    • ElAM: A computer program for the analysis and representation of anisotropic elastic properties
    • Marmier, A.; Lethbridge, Z. A.; Walton, R. I.; Smith, C. W.; Parker, S. C.; Evans, K. E. ElAM: A computer program for the analysis and representation of anisotropic elastic properties. Comput. Phys. Commun. 2010, 181, 2102-2115.
    • (2010) Comput. Phys. Commun , vol.181 , pp. 2102-2115
    • Marmier, A.1    Lethbridge, Z.A.2    Walton, R.I.3    Smith, C.W.4    Parker, S.C.5    Evans, K.E.6
  • 42
    • 84869053381 scopus 로고    scopus 로고
    • 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.
    • (2012) Phys. Rev. Lett , vol.109 , pp. 195502
    • Ortiz, A.U.1    Boutin, A.2    Fuchs, A.H.3    Coudert, F.-X.4
  • 44
    • 73449122987 scopus 로고    scopus 로고
    • Vibrational thermodynamics of materials
    • Fultz, B. Vibrational thermodynamics of materials. Prog. Mater. Sci. 2010, 55, 247-352.
    • (2010) Prog. Mater. Sci , vol.55 , pp. 247-352
    • Fultz, B.1
  • 45
    • 84869061326 scopus 로고    scopus 로고
    • First-Principles mode grüneisen parameters and negative thermal expansion in α - zrw 2 o 8
    • Gava, V.; Martinotto, A. L.; Perottoni, C. A. First-Principles Mode Grüneisen Parameters and Negative Thermal Expansion in α - ZrW 2 O 8. Phys. Rev. Lett. 2012, 109, 195503.
    • (2012) Phys. Rev. Lett , vol.109 , pp. 195503
    • Gava, V.1    Martinotto, A.L.2    Perottoni, C.A.3
  • 46
    • 54249103593 scopus 로고    scopus 로고
    • A new zirconium inorganic building brick forming metal organic frameworks with exceptional stability
    • Cavka, J. H.; Jakobsen, S.; Olsbye, U.; Guillou, N.; Lamberti, C.; Bordiga, S.; Lillerud, K. P. A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability. J. Am. Chem. Soc. 2008, 130, 13850-13851.
    • (2008) J. Am. Chem. Soc , vol.130 , pp. 13850-13851
    • Cavka, J.H.1    Jakobsen, S.2    Olsbye, U.3    Guillou, N.4    Lamberti, C.5    Bordiga, S.6    Lillerud, K.P.7
  • 48
    • 84964440159 scopus 로고    scopus 로고
    • Carbon dioxide transport in molten calcium carbonate occurs through an oxo- Grotthuss mechanism via a pyrocarbonate anion
    • Corradini, D.; Coudert, F.-X.; Vuilleumier, R. Carbon dioxide transport in molten calcium carbonate occurs through an oxo- Grotthuss mechanism via a pyrocarbonate anion. Nat. Chem. 2016, 8, 454-460.
    • (2016) Nat. Chem , vol.8 , pp. 454-460
    • Corradini, D.1    Coudert, F.-X.2    Vuilleumier, R.3
  • 49
    • 0033262620 scopus 로고    scopus 로고
    • The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
    • Lippert, G.; Hutter, J.; Parrinello, M. The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations. Theor. Chem. Acc. 1999, 103, 124- 140.
    • (1999) Theor. Chem. Acc , vol.103 , pp. 124-140
    • Lippert, G.1    Hutter, J.2    Parrinello, M.3
  • 50
    • 15344345714 scopus 로고    scopus 로고
    • Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
    • VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput. Phys. Commun. 2005, 167, 103-128.
    • (2005) Comput. Phys. Commun , vol.167 , pp. 103-128
    • VandeVondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 51
    • 34648843516 scopus 로고    scopus 로고
    • Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
    • VandeVondele, J.; Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 2007, 127, 114105.
    • (2007) J. Chem. Phys , vol.127 , pp. 114105
    • VandeVondele, J.1    Hutter, J.2
  • 52
    • 85034951065 scopus 로고    scopus 로고
    • Molecular insight into co2 trapdoor adsorption in zeolite na-rho
    • Coudert, F.-X.; Kohen, D. Molecular Insight into CO2 Trapdoor Adsorption in Zeolite Na-RHO. Submitted for publication, 2016.
    • (2016) Submitted for Publication
    • Coudert, F.-X.1    Kohen, D.2
  • 53
    • 84934977135 scopus 로고    scopus 로고
    • Complex reaction environments and competing reaction mechanisms in zeolite catalysis: Insights from advanced molecular dynamics
    • De Wispelaere, K. D.; Ensing, B.; Ghysels, A.; Meijer, E. J.; Speybroeck, V. V. Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics. Chem. - Eur. J. 2015, 21, 9385-9396.
    • (2015) Chem. - Eur. J , vol.21 , pp. 9385-9396
    • De Wispelaere, K.D.1    Ensing, B.2    Ghysels, A.3    Meijer, E.J.4    Speybroeck, V.V.5
  • 54
    • 84946822800 scopus 로고    scopus 로고
    • Hydrothermal breakdown of flexible metal-organic frameworks: A study by first-principles molecular dynamics
    • Haigis, V.; Coudert, F.-X.; Vuilleumier, R.; Boutin, A.; Fuchs, A. H. Hydrothermal Breakdown of Flexible Metal-Organic Frameworks: A Study by First-Principles Molecular Dynamics. J. Phys. Chem. Lett. 2015, 6, 4365-4370.
    • (2015) J. Phys. Chem, Lett , vol.6 , pp. 4365-4370
    • Haigis, V.1    Coudert, F.-X.2    Vuilleumier, R.3    Boutin, A.4    Fuchs, A.H.5
  • 55
    • 33750027973 scopus 로고    scopus 로고
    • Extracting effective normal modes from equilibrium dynamics at finite temperature
    • Martinez, M.; Gaigeot, M.-P.; Borgis, D.; Vuilleumier, R. Extracting effective normal modes from equilibrium dynamics at finite temperature. J. Chem. Phys. 2006, 125, 144106.
    • (2006) J. Chem. Phys , vol.125 , pp. 144106
    • Martinez, M.1    Gaigeot, M.-P.2    Borgis, D.3    Vuilleumier, R.4
  • 56
    • 4243661501 scopus 로고
    • Constrained reaction coordinate dynamics for the simulation of rare events
    • Carter, E.; Ciccotti, G.; Hynes, J. T.; Kapral, R. Constrained reaction coordinate dynamics for the simulation of rare events. Chem. Phys. Lett. 1989, 156, 472-477.
    • (1989) Chem. Phys. Lett , vol.156 , pp. 472-477
    • Carter, E.1    Ciccotti, G.2    Hynes, J.T.3    Kapral, R.4
  • 57
    • 0001702831 scopus 로고    scopus 로고
    • Free energy from constrained molecular dynamics
    • Sprik, M.; Ciccotti, G. Free energy from constrained molecular dynamics. J. Chem. Phys. 1998, 109, 7737.
    • (1998) J. Chem. Phys , vol.109 , pp. 7737
    • Sprik, M.1    Ciccotti, G.2
  • 58
    • 84906216632 scopus 로고    scopus 로고
    • Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53 (Ga)
    • Haigis, V.; Belkhodja, Y.; Coudert, F.-X.; Vuilleumier, R.; Boutin, A. Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53 (Ga). J. Chem. Phys. 2014, 141, 064703.
    • (2014) J. Chem. Phys , vol.141 , pp. 064703
    • Haigis, V.1    Belkhodja, Y.2    Coudert, F.-X.3    Vuilleumier, R.4    Boutin, A.5
  • 60
    • 84971280024 scopus 로고    scopus 로고
    • Microscopic mechanism of chiral induction in a metal-organic framework
    • Evans, J. D.; Coudert, F.-X. Microscopic Mechanism of Chiral Induction in a Metal-Organic Framework. J. Am. Chem. Soc. 2016, 138, 6131-6134.
    • (2016) J. Am. Chem. Soc , vol.138 , pp. 6131-6134
    • Evans, J.D.1    Coudert, F.-X.2
  • 61
    • 84893131628 scopus 로고    scopus 로고
    • Feasibility of mixed matrix membrane gas separations employing porous organic cages
    • Evans, J. D.; Huang, D. M.; Hill, M. R.; Sumby, C. J.; Thornton, A. W.; Doonan, C. J. Feasibility of Mixed Matrix Membrane Gas Separations Employing Porous Organic Cages. J. Phys. Chem. C 2014, 118, 1523-1529.
    • (2014) J. Phys. Chem. C , vol.118 , pp. 1523-1529
    • Evans, J.D.1    Huang, D.M.2    Hill, M.R.3    Sumby, C.J.4    Thornton, A.W.5    Doonan, C.J.6
  • 62
    • 84934985457 scopus 로고    scopus 로고
    • Novel porous polymorphs of zinc cyanide with rich thermal and mechanical behavior
    • Trousselet, F.; Boutin, A.; Coudert, F.-X. Novel Porous Polymorphs of Zinc Cyanide with Rich Thermal and Mechanical Behavior. Chem. Mater. 2015, 27, 4422-4430.
    • (2015) Chem. Mater , vol.27 , pp. 4422-4430
    • Trousselet, F.1    Boutin, A.2    Coudert, F.-X.3
  • 63
    • 5244299085 scopus 로고    scopus 로고
    • An improved force field (MM4) for saturated hydrocarbons
    • Allinger, N. L.; Chen, K.; Lii, J.-H. An improved force field (MM4) for saturated hydrocarbons. J. Comput. Chem. 1996, 17, 642-668.
    • (1996) J. Comput. Chem , vol.17 , pp. 642-668
    • Allinger, N.L.1    Chen, K.2    Lii, J.-H.3
  • 64
    • 0042041206 scopus 로고
    • 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.
    • (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
  • 66
    • 0001189010 scopus 로고    scopus 로고
    • COMPASS: An ab initio force-field optimized for condensed-phase applicationsoverview with details on alkane and benzene compounds
    • Sun, H. COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds. J. Phys. Chem. B 1998, 102, 7338-7364.
    • (1998) J. Phys. Chem. B , vol.102 , pp. 7338-7364
    • Sun, H.1
  • 67
    • 84856968298 scopus 로고    scopus 로고
    • Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks
    • Getman, R. B.; Bae, Y.-S.; Wilmer, C. E.; Snurr, R. Q. Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal-Organic Frameworks. Chem. Rev. 2012, 112, 703-723.
    • (2012) Chem. Rev , vol.112 , pp. 703-723
    • Getman, R.B.1    Bae, Y.-S.2    Wilmer, C.E.3    Snurr, R.Q.4
  • 69
    • 84928474598 scopus 로고    scopus 로고
    • 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.
    • (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
  • 70
    • 84978924353 scopus 로고    scopus 로고
    • Exploring the flexibility of mil-47 (V)-Type materials using force field molecular dynamics simulations
    • Wieme, J.; Vanduyfhuys, L.; Rogge, S. M. J.; Waroquier, M.; van Speybroeck, V. Exploring the Flexibility of MIL-47 (V)-Type Materials Using Force Field Molecular Dynamics Simulations. J. Phys. Chem. C 2016, 120, 14934-14947.
    • (2016) J. Phys. Chem. C , vol.120 , pp. 14934-14947
    • Wieme, J.1    Vanduyfhuys, L.2    Rogge, S.M.J.3    Waroquier, M.4    Van Speybroeck, V.5
  • 71
    • 84894196277 scopus 로고    scopus 로고
    • 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.
    • (2014) J. Chem. Theory Comput , vol.10 , pp. 880-891
    • Addicoat, M.A.1    Vankova, N.2    Akter, I.F.3    Heine, T.4
  • 72
    • 84894278906 scopus 로고    scopus 로고
    • Reorientational dynamics of water confined in zeolites
    • Fogarty, A. C.; Coudert, F.-X.; Boutin, A.; Laage, D. Reorientational Dynamics of Water Confined in Zeolites. Chem- PhysChem 2014, 15, 521-529.
    • (2014) Chem- PhysChem , vol.15 , pp. 521-529
    • Fogarty, A.C.1    Coudert, F.-X.2    Boutin, A.3    Laage, D.4
  • 73
    • 38249040026 scopus 로고
    • Choice of timestep in molecular dynamics simulation
    • Fincham, D. Choice of timestep in molecular dynamics simulation. Comput. Phys. Commun. 1986, 40, 263-269.
    • (1986) Comput. Phys. Commun , vol.40 , pp. 263-269
    • Fincham, D.1
  • 76
    • 34547809547 scopus 로고
    • A unified formulation of the constant temperature molecular dynamics methods
    • Nosé, S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 1984, 81, 511.
    • (1984) J. Chem. Phys , vol.81 , pp. 511
    • Nosé, S.1
  • 77
    • 0001538909 scopus 로고
    • 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.
    • (1985) Phys. Rev. A: At., Mol., Opt. Phys , vol.31 , pp. 1695-1697
    • Hoover, W.G.1
  • 78
    • 36449003554 scopus 로고
    • 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.
    • (1994) J. Chem. Phys , vol.101 , pp. 4177
    • Martyna, G.J.1    Tobias, D.J.2    Klein, M.L.3
  • 79
    • 84888359358 scopus 로고    scopus 로고
    • On the inner workings of Monte Carlo codes
    • Dubbeldam, D.; Torres-Knoop, A.; Walton, K. S. On the inner workings of Monte Carlo codes. Mol. Simul. 2013, 39, 1253-1292.
    • (2013) Mol. Simul , vol.39 , pp. 1253-1292
    • Dubbeldam, D.1    Torres-Knoop, A.2    Walton, K.S.3
  • 80
    • 77956890234 scopus 로고
    • Monte Carlo sampling methods using Markov chains and their applications
    • HASTINGS, W. K. Monte Carlo sampling methods using Markov chains and their applications. Biometrika 1970, 57, 97-109.
    • (1970) Biometrika , vol.57 , pp. 97-109
    • Hastings, W.K.1
  • 81
    • 84919607978 scopus 로고    scopus 로고
    • Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
    • Bouëssel du Bourg, L. B.; Ortiz, A. U.; Boutin, A.; Coudert, F.-X. Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs. APL Mater. 2014, 2, 124110.
    • (2014) APL Mater , vol.2 , pp. 124110
    • Bouëssel Du Bourg, L.B.1    Ortiz, A.U.2    Boutin, A.3    Coudert, F.-X.4
  • 82
    • 0002467378 scopus 로고
    • Fast parallel algorithms for short-range molecular dynamics
    • Plimpton, S. Fast Parallel Algorithms for Short-Range Molecular Dynamics. J. Comput. Phys. 1995, 117, 1-19.
    • (1995) J. Comput. Phys , vol.117 , pp. 1-19
    • Plimpton, S.1
  • 83
    • 84946416234 scopus 로고    scopus 로고
    • GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
    • Abraham, M. J.; Murtola, T.; Schulz, R.; Páll, S.; Smith, J. C.; Hess, B.; Lindahl, E. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 2015, 1-2, 19-25.
    • (2015) SoftwareX , vol.1-2 , pp. 19-25
    • Abraham, M.J.1    Murtola, T.2    Schulz, R.3    Páll, S.4    Smith, J.C.5    Hess, B.6    Lindahl, E.7
  • 84
    • 34548379443 scopus 로고    scopus 로고
    • A short description of DL-POLY
    • Smith, W.; Todorov, I. T. A short description of DL-POLY. Mol. Simul. 2006, 32, 935-943.
    • (2006) Mol. Simul , vol.32 , pp. 935-943
    • Smith, W.1    Todorov, I.T.2
  • 85
    • 84942988620 scopus 로고    scopus 로고
    • 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.
    • (2016) Mol. Simul , vol.42 , pp. 81-101
    • Dubbeldam, D.1    Calero, S.2    Ellis, D.E.3    Snurr, R.Q.4
  • 88
    • 68849107138 scopus 로고    scopus 로고
    • Prediction of breathing and gate-opening transitions upon binary mixture adsorption in metal-organic frameworks
    • Coudert, F.-X.; Mellot-Draznieks, C.; Fuchs, A. H.; Boutin, A. Prediction of Breathing and Gate-Opening Transitions Upon Binary Mixture Adsorption in Metal-Organic Frameworks. J. Am. Chem. Soc. 2009, 131, 11329-11331.
    • (2009) J. Am. Chem, Soc , vol.131 , pp. 11329-11331
    • Coudert, F.-X.1    Mellot-Draznieks, C.2    Fuchs, A.H.3    Boutin, A.4
  • 89
    • 54849407161 scopus 로고    scopus 로고
    • 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
  • 90
    • 34547317048 scopus 로고    scopus 로고
    • Molecular dynamics simulation in the grand canonical ensemble
    • Eslami, H.; Müller-Plathe, F. Molecular dynamics simulation in the grand canonical ensemble. J. Comput. Chem. 2007, 28, 1763-1773.
    • (2007) J. Comput. Chem , vol.28 , pp. 1763-1773
    • Eslami, H.1    Müller-Plathe, F.2
  • 91
    • 0001732899 scopus 로고    scopus 로고
    • Grand canonical molecular dynamics for TIP4P water systems
    • Kuznetsova, T.; Kvamme, B. Grand canonical molecular dynamics for TIP4P water systems. Mol. Phys. 1999, 97, 423-431.
    • (1999) Mol. Phys , vol.97 , pp. 423-431
    • Kuznetsova, T.1    Kvamme, B.2
  • 92
  • 93
    • 33846823909 scopus 로고
    • Particle mesh ewald: An N· log (N) method for ewald sums in large systems
    • Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An N· log (N) method for Ewald sums in large systems. J. Chem. Phys. 1993, 98, 10089.
    • (1993) J. Chem. Phys , vol.98 , pp. 10089
    • Darden, T.1    York, D.2    Pedersen, L.3
  • 94
    • 65549138123 scopus 로고    scopus 로고
    • Consistent molecular dynamics scheme applying the Wolf summation for calculating electrostatic interaction of particles
    • Fukuda, I.; Yonezawa, Y.; Nakamura, H. Consistent Molecular Dynamics Scheme Applying the Wolf Summation for Calculating Electrostatic Interaction of Particles. J. Phys. Soc. Jpn. 2008, 77, 114301.
    • (2008) J. Phys. Soc. Jpn , vol.77 , pp. 114301
    • Fukuda, I.1    Yonezawa, Y.2    Nakamura, H.3
  • 100
    • 82455219362 scopus 로고    scopus 로고
    • 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.
    • (2011) Angew. Chem., Int. Ed , vol.50 , pp. 11586-11596
    • Bae, Y.-S.1    Snurr, R.Q.2
  • 102
    • 12444272525 scopus 로고
    • Adsorption of gases in multimolecular layers
    • Brunauer, S.; Emmett, P. H.; Teller, E. Adsorption of Gases in Multimolecular Layers. J. Am. Chem. Soc. 1938, 60, 309-319.
    • (1938) J. Am. Chem, Soc , vol.60 , pp. 309-319
    • Brunauer, S.1    Emmett, P.H.2    Teller, E.3
  • 105
    • 85027934109 scopus 로고    scopus 로고
    • Computational structure characterization tools for the era of material informatics
    • Sarkisov, L.; Kim, J. Computational structure characterization tools for the era of material informatics. Chem. Eng. Sci. 2015, 121, 322-330.
    • (2015) Chem. Eng. Sci , vol.121 , pp. 322-330
    • Sarkisov, L.1    Kim, J.2
  • 106
    • 81255190739 scopus 로고    scopus 로고
    • Computational structure characterisation tools in application to ordered and disordered porous materials
    • Sarkisov, L.; Harrison, A. Computational structure characterisation tools in application to ordered and disordered porous materials. Mol. Simul. 2011, 37, 1248-1257.
    • (2011) Mol. Simul , vol.37 , pp. 1248-1257
    • Sarkisov, L.1    Harrison, A.2
  • 107
    • 80053242805 scopus 로고    scopus 로고
    • Computational characterization of zeolite porous networks: An automated approach
    • First, E. L.; Gounaris, C. E.; Wei, J.; Floudas, C. A. Computational characterization of zeolite porous networks: An automated approach. Phys. Chem. Chem. Phys. 2011, 13, 17339.
    • (2011) Phys. Chem. Chem. Phys , vol.13 , pp. 17339
    • First, E.L.1    Gounaris, C.E.2    Wei, J.3    Floudas, C.A.4
  • 109
  • 110
    • 0035538509 scopus 로고    scopus 로고
    • Lattice-Boltzmann simulations of particle-fluid suspensions
    • Ladd, A. J. C.; Verberg, R. Lattice-Boltzmann Simulations of Particle-Fluid Suspensions. J. Stat. Phys. 2001, 104, 1191-1251.
    • (2001) J. Stat. Phys , vol.104 , pp. 1191-1251
    • Ladd, A.J.C.1    Verberg, R.2
  • 113
    • 35949016104 scopus 로고
    • Lattice-Gas automata for the navier-stokes equation
    • Frisch, U.; Hasslacher, B.; Pomeau, Y. Lattice-Gas Automata for the Navier-Stokes equation. Phys. Rev. Lett. 1986, 56, 1505-1509.
    • (1986) Phys. Rev. Lett , vol.56 , pp. 1505-1509
    • Frisch, U.1    Hasslacher, B.2    Pomeau, Y.3
  • 114
    • 0000331979 scopus 로고    scopus 로고
    • Lattice boltzmann method for 3-d flows with curved boundary
    • Mei, R.; Shyy, W.; Yu, D.; Luo, L.-S. Lattice Boltzmann Method for 3-D Flows with Curved Boundary. J. Comput. Phys. 2000, 161, 680-699.
    • (2000) J. Comput. Phys , vol.161 , pp. 680-699
    • Mei, R.1    Shyy, W.2    Yu, D.3    Luo, L.-S.4
  • 116
    • 58149320781 scopus 로고
    • The super long- Time decay of velocity fluctuations in a two-dimensional fluid
    • Lowe, C.; Frenkel, D. The super long- Time decay of velocity fluctuations in a two-dimensional fluid. Phys. A 1995, 220, 251-260.
    • (1995) Phys. A , vol.220 , pp. 251-260
    • Lowe, C.1    Frenkel, D.2
  • 117
    • 0000568520 scopus 로고    scopus 로고
    • Do, hydrodynamic dispersion coefficients exist?
    • Lowe, C. P.; Frenkel, D. Do Hydrodynamic Dispersion Coefficients Exist? Phys. Rev. Lett. 1996, 77, 4552-4555.
    • (1996) Phys. Rev. Lett , vol.77 , pp. 4552-4555
    • Lowe, C.P.1    Frenkel, D.2


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