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Volumn 543, Issue 7647, 2017, Pages 657-664

Functional materials discovery using energy-structure-function maps

Author keywords

[No Author keywords available]

Indexed keywords

METAL ORGANIC FRAMEWORK; METHANE;

EID: 85018872322     PISSN: 00280836     EISSN: 14764687     Source Type: Journal    
DOI: 10.1038/nature21419     Document Type: Article
Times cited : (387)

References (48)
  • 1
    • 9444252294 scopus 로고    scopus 로고
    • De novo design of structure-directing agents for the synthesis of microporous solids
    • Lewis, D. W., Willock, D. J., Catlow, C. R. A., Thomas, J. M. & Hutchings, G. J. De novo design of structure-directing agents for the synthesis of microporous solids. Nature 382, 604-606 (1996).
    • (1996) Nature , vol.382 , pp. 604-606
    • Lewis, D.W.1    Willock, D.J.2    Catlow, C.R.A.3    Thomas, J.M.4    Hutchings, G.J.5
  • 2
    • 60149096355 scopus 로고    scopus 로고
    • Ionic high-pressure form of elemental boron
    • Oganov, A. R. et al. Ionic high-pressure form of elemental boron. Nature 457, 863-867 (2009).
    • (2009) Nature , vol.457 , pp. 863-867
    • Oganov, A.R.1
  • 3
    • 0032537054 scopus 로고    scopus 로고
    • Identification of cathode materials for lithium batteries guided by first-principles calculations
    • Ceder, G. et al. Identification of cathode materials for lithium batteries guided by first-principles calculations. Nature 392, 694-696 (1998).
    • (1998) Nature , vol.392 , pp. 694-696
    • Ceder, G.1
  • 4
    • 70450159672 scopus 로고    scopus 로고
    • Zeolitic polyoxometalate-based metal? Organic frameworks (Z-POMOFs): Computational evaluation of hypothetical polymorphs and the successful targeted synthesis of the redox-active Z-POMOF1
    • Marleny Rodriguez-Albelo, L. et al. Zeolitic polyoxometalate-based metal? organic frameworks (Z-POMOFs): computational evaluation of hypothetical polymorphs and the successful targeted synthesis of the redox-active Z-POMOF1. J. Am. Chem. Soc. 131, 16078-16087 (2009).
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 16078-16087
    • Marleny Rodriguez-Albelo, L.1
  • 5
    • 80052378200 scopus 로고    scopus 로고
    • The Harvard Clean Energy Project: Large-scale computational screening and design of organic photovoltaics on the World Community Grid
    • Hachmann, J. et al. The Harvard Clean Energy Project: large-scale computational screening and design of organic photovoltaics on the World Community Grid. J. Phys. Chem. Lett. 2, 2241-2251 (2011).
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 2241-2251
    • Hachmann, J.1
  • 6
    • 84877767199 scopus 로고    scopus 로고
    • Computationally assisted identification of functional inorganic materials
    • Dyer, M. S. et al. Computationally assisted identification of functional inorganic materials. Science 340, 847-852 (2013).
    • (2013) Science , vol.340 , pp. 847-852
    • Dyer, M.S.1
  • 7
    • 84926500964 scopus 로고    scopus 로고
    • The materials genome in action: Identifying the performance limits for methane storage
    • Simon, C. M. et al. The materials genome in action: identifying the performance limits for methane storage. Energy Environ. Sci. 8, 1190-1199 (2015).
    • (2015) Energy Environ. Sci. , vol.8 , pp. 1190-1199
    • Simon, C.M.1
  • 8
    • 62249153966 scopus 로고    scopus 로고
    • Transparent dense sodium
    • Ma, Y. et al. Transparent dense sodium. Nature 458, 182-185 (2009).
    • (2009) Nature , vol.458 , pp. 182-185
    • Ma, Y.1
  • 9
    • 84908046909 scopus 로고    scopus 로고
    • Rational design of all organic polymer dielectrics
    • Sharma, V. et al. Rational design of all organic polymer dielectrics. Nat. Commun. 5, 4845 (2014).
    • (2014) Nat. Commun. , vol.5 , pp. 4845
    • Sharma, V.1
  • 10
    • 84863012812 scopus 로고    scopus 로고
    • Large-scale screening of hypothetical metal-organic frameworks
    • Wilmer, C. E. et al. Large-scale screening of hypothetical metal-organic frameworks. Nat. Chem. 4, 83-89 (2012).
    • (2012) Nat. Chem. , vol.4 , pp. 83-89
    • Wilmer, C.E.1
  • 11
    • 33746256458 scopus 로고    scopus 로고
    • Design in chemical synthesis-an illusion?
    • Jansen, M. & Schön, J. C. Design in chemical synthesis-an illusion? Angew. Chem. Int. Ed. 45, 3406-3412 (2006).
    • (2006) Angew. Chem. Int. Ed. , vol.45 , pp. 3406-3412
    • Jansen, M.1    Schön, J.C.2
  • 13
    • 0037127013 scopus 로고    scopus 로고
    • Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage
    • Eddaoudi, M. et al. Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage. Science 295, 469-472 (2002).
    • (2002) Science , vol.295 , pp. 469-472
    • Eddaoudi, M.1
  • 14
    • 27944490359 scopus 로고    scopus 로고
    • Porous, crystalline, covalent organic frameworks
    • Côté, A. P. et al. Porous, crystalline, covalent organic frameworks. Science 310, 1166-1170 (2005).
    • (2005) Science , vol.310 , pp. 1166-1170
    • Côté, A.P.1
  • 15
    • 56749159245 scopus 로고    scopus 로고
    • Crystal structure prediction from first principles
    • Woodley, S. M. & Catlow, R. Crystal structure prediction from first principles. Nat. Mater. 7, 937-946 (2008).
    • (2008) Nat. Mater. , vol.7 , pp. 937-946
    • Woodley, S.M.1    Catlow, R.2
  • 16
    • 84896788854 scopus 로고    scopus 로고
    • Predicting crystal structures of organic compounds
    • Price, S. L. Predicting crystal structures of organic compounds. Chem. Soc. Rev. 43, 2098-2111 (2014).
    • (2014) Chem. Soc. Rev. , vol.43 , pp. 2098-2111
    • Price, S.L.1
  • 17
    • 84864600765 scopus 로고    scopus 로고
    • Permanent porous materials from discrete organic molecules-towards ultra-high surface areas
    • Mastalerz, M. Permanent porous materials from discrete organic molecules-towards ultra-high surface areas. Chem. Eur. J. 18, 10082-10091 (2012).
    • (2012) Chem. Eur. J. , vol.18 , pp. 10082-10091
    • Mastalerz, M.1
  • 18
    • 0001741359 scopus 로고
    • The principle of close packing and the condition of thermodynamic stability of organic crystals
    • Kitaigorodskii, A. I. The principle of close packing and the condition of thermodynamic stability of organic crystals. Acta Crystallogr. 18, 585-590 (1965).
    • (1965) Acta Crystallogr. , vol.18 , pp. 585-590
    • Kitaigorodskii, A.I.1
  • 19
    • 79959267466 scopus 로고    scopus 로고
    • Modular and predictable assembly of porous organic molecular crystals
    • Jones, J. T. A. et al. Modular and predictable assembly of porous organic molecular crystals. Nature 474, 367-371 (2011).
    • (2011) Nature , vol.474 , pp. 367-371
    • Jones, J.T.A.1
  • 20
    • 84900311010 scopus 로고    scopus 로고
    • Predicted crystal energy landscapes of porous organic cages
    • Pyzer-Knapp, E. O. et al. Predicted crystal energy landscapes of porous organic cages. Chem. Sci. 5, 2235-2245 (2014).
    • (2014) Chem. Sci. , vol.5 , pp. 2235-2245
    • Pyzer-Knapp, E.O.1
  • 21
    • 84973565835 scopus 로고    scopus 로고
    • Computational identification of organic porous molecular crystals
    • Evans, J. D. et al. Computational identification of organic porous molecular crystals. CrystEngComm 18, 4133-4141 (2016).
    • (2016) CrystEngComm , vol.18 , pp. 4133-4141
    • Evans, J.D.1
  • 22
    • 84862072377 scopus 로고    scopus 로고
    • Rational construction of an extrinsic porous molecular crystal with an extraordinary high specific surface area
    • Mastalerz, M. & Oppel, I. M. Rational construction of an extrinsic porous molecular crystal with an extraordinary high specific surface area. Angew. Chem. Int. Ed. 51, 5252-5255 (2012).
    • (2012) Angew. Chem. Int. Ed. , vol.51 , pp. 5252-5255
    • Mastalerz, M.1    Oppel, I.M.2
  • 23
    • 84939222502 scopus 로고    scopus 로고
    • A flexible microporous hydrogen-bonded organic framework for gas sorption and separation
    • Wang, H. et al. A flexible microporous hydrogen-bonded organic framework for gas sorption and separation. J. Am. Chem. Soc. 137, 9963-9970 (2015).
    • (2015) J. Am. Chem. Soc. , vol.137 , pp. 9963-9970
    • Wang, H.1
  • 25
    • 84953298519 scopus 로고    scopus 로고
    • Crystal structures of a molecule designed not to pack tightly
    • Kohl, B., Rominger, F. & Mastalerz, M. Crystal structures of a molecule designed not to pack tightly. Chem. Eur. J. 21, 17308-17313 (2015).
    • (2015) Chem. Eur. J. , vol.21 , pp. 17308-17313
    • Kohl, B.1    Rominger, F.2    Mastalerz, M.3
  • 26
    • 75749089620 scopus 로고    scopus 로고
    • Synthesis and structure of D3h-symmetric triptycene trimaleimide
    • Zonta, C., De Lucchi, O., Linden, A. & Lutz, M. Synthesis and structure of D3h-symmetric triptycene trimaleimide. Molecules 15, 226-232 (2010).
    • (2010) Molecules , vol.15 , pp. 226-232
    • Zonta, C.1    De Lucchi, O.2    Linden, A.3    Lutz, M.4
  • 27
    • 84957999137 scopus 로고    scopus 로고
    • Convergence properties of crystal structure prediction by quasi-random sampling
    • Case, D. H., Campbell, J. E., Bygrave, P. J. & Day, G. M. Convergence properties of crystal structure prediction by quasi-random sampling. J. Chem. Theory Comput. 12, 910-924 (2016).
    • (2016) J. Chem. Theory Comput. , vol.12 , pp. 910-924
    • Case, D.H.1    Campbell, J.E.2    Bygrave, P.J.3    Day, G.M.4
  • 28
    • 73349141098 scopus 로고    scopus 로고
    • Predicting inclusion behaviour and framework structures in organic crystals
    • Cruz-Cabeza, A. J., Day, G. M. & Jones, W. Predicting inclusion behaviour and framework structures in organic crystals. Chem. Eur. J. 15, 13033-13040 (2009).
    • (2009) Chem. Eur. J. , vol.15 , pp. 13033-13040
    • Cruz-Cabeza, A.J.1    Day, G.M.2    Jones, W.3
  • 29
    • 84898001059 scopus 로고    scopus 로고
    • High methane storage capacity in aluminum metal-organic frameworks
    • Gándara, F., Furukawa, H., Lee, S. & Yaghi, O. M. High methane storage capacity in aluminum metal-organic frameworks. J. Am. Chem. Soc. 136, 5271-5274 (2014).
    • (2014) J. Am. Chem. Soc. , vol.136 , pp. 5271-5274
    • Gándara, F.1    Furukawa, H.2    Lee, S.3    Yaghi, O.M.4
  • 30
    • 84947726910 scopus 로고    scopus 로고
    • Methane storage in flexible metal-organic frameworks with intrinsic thermal management
    • Mason, J. A. et al. Methane storage in flexible metal-organic frameworks with intrinsic thermal management. Nature 527, 357-361 (2015).
    • (2015) Nature , vol.527 , pp. 357-361
    • Mason, J.A.1
  • 31
    • 84990935232 scopus 로고    scopus 로고
    • Evaluating topologically diverse metal-organic frameworks for cryo-adsorbed hydrogen storage
    • Gómez-Gualdrón, D. A. et al. Evaluating topologically diverse metal-organic frameworks for cryo-adsorbed hydrogen storage. Energy Environ. Sci. 9, 3279-3289 (2016).
    • (2016) Energy Environ. Sci. , vol.9 , pp. 3279-3289
    • Gómez-Gualdrón, D.A.1
  • 32
    • 35848931006 scopus 로고    scopus 로고
    • Reticular synthesis of microporous and mesoporous 2D covalent organic frameworks
    • Côté, A. P., El-Kaderi, H. M., Furukawa, H., Hunt, J. R. & Yaghi, O. M. Reticular synthesis of microporous and mesoporous 2D covalent organic frameworks. J. Am. Chem. Soc. 129, 12914-12915 (2007).
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 12914-12915
    • Côté, A.P.1    El-Kaderi, H.M.2    Furukawa, H.3    Hunt, J.R.4    Yaghi, O.M.5
  • 33
    • 84893436395 scopus 로고    scopus 로고
    • A permanent mesoporous organic cage with an exceptionally high surface area
    • Zhang, G., Presly, O., White, F., Oppel, I. M. & Mastalerz, M. A permanent mesoporous organic cage with an exceptionally high surface area. Angew. Chem. Int. Ed. 53, 1516-1520 (2014).
    • (2014) Angew. Chem. Int. Ed. , vol.53 , pp. 1516-1520
    • Zhang, G.1    Presly, O.2    White, F.3    Oppel, I.M.4    Mastalerz, M.5
  • 34
    • 85018897823 scopus 로고    scopus 로고
    • Materials Studio v.6.1.200, (Accelrys Software Inc
    • Materials Studio v.6.1.200, http://accelrys.com/products/collaborativescience/ biovia-materials-studio/ (Accelrys Software Inc., 2012).
    • (2012)
  • 36
    • 77954960270 scopus 로고    scopus 로고
    • Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
    • Price, S. L. et al. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. Phys. Chem. Chem. Phys. 12, 8478-8490 (2010).
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 8478-8490
    • Price, S.L.1
  • 37
    • 84982787932 scopus 로고    scopus 로고
    • An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
    • Pyzer-Knapp, E. O., Thompson, H. P. G. & Day, G. M. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics. Acta Crystallogr. B72, 477-487 (2016).
    • (2016) Acta Crystallogr , vol.B72 , pp. 477-487
    • Pyzer-Knapp, E.O.1    Thompson, H.P.G.2    Day, G.M.3
  • 38
    • 13844308682 scopus 로고    scopus 로고
    • COMPACK: A program for identifying crystal structure similarity using distances
    • Chisholm, J. A. & Motherwell, S. COMPACK: a program for identifying crystal structure similarity using distances. J. Appl. Cryst. 38, 228-231 (2005).
    • (2005) J. Appl. Cryst. , vol.38 , pp. 228-231
    • Chisholm, J.A.1    Motherwell, S.2
  • 39
    • 80054003640 scopus 로고    scopus 로고
    • Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials
    • Willems, T. F., Rycroft, C., Kazi, M., Meza, J. C. & Haranczyk, M. Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials. Micropor. Mesopor. Mater. 149, 134-141 (2012).
    • (2012) Micropor. Mesopor. Mater. , vol.149 , pp. 134-141
    • Willems, T.F.1    Rycroft, C.2    Kazi, M.3    Meza, J.C.4    Haranczyk, M.5
  • 40
    • 25144461464 scopus 로고
    • Feynman-Hibbs potentials and path integrals for quantum Lennard-Jones systems: Theory and Monte Carlo simulations
    • Sesé, L. M. Feynman-Hibbs potentials and path integrals for quantum Lennard-Jones systems: theory and Monte Carlo simulations. Mol. Phys. 85, 931-947 (1995).
    • (1995) Mol. Phys. , vol.85 , pp. 931-947
    • Sesé, L.M.1
  • 41
    • 58849161857 scopus 로고    scopus 로고
    • Structure validation in chemical crystallography
    • Spek, A. L. Structure validation in chemical crystallography. Acta Crystallogr. D65, 148-155 (2009)
    • (2009) Acta Crystallogr , vol.D65 , pp. 148-155
    • Spek, A.L.1
  • 42
    • 40849136136 scopus 로고    scopus 로고
    • Mercury CSD 2.0-new features for the visualization and investigation of crystal structures
    • Macrae, C. F. et al. Mercury CSD 2.0-new features for the visualization and investigation of crystal structures. J. Appl. Cryst. 41, 466-470 (2008).
    • (2008) J. Appl. Cryst. , vol.41 , pp. 466-470
    • Macrae, C.F.1
  • 43
    • 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. 42, 81-101 (2016).
    • (2016) Mol. Simul. , vol.42 , pp. 81-101
    • Dubbeldam, D.1    Calero, S.2    Ellis, D.E.3    Snurr, R.Q.4
  • 44
    • 33646870309 scopus 로고    scopus 로고
    • DL-POLY-3: New dimensions in molecular dynamics simulations via massive parallelism
    • Todorov, I. T., Smith, W., Trachenko, K. & Dove, M. T. DL-POLY-3: new dimensions in molecular dynamics simulations via massive parallelism. J. Mater. Chem. 16, 1911-1918 (2006).
    • (2006) J. Mater. Chem. , vol.16 , pp. 1911-1918
    • Todorov, I.T.1    Smith, W.2    Trachenko, K.3    Dove, M.T.4
  • 45
    • 84983378121 scopus 로고    scopus 로고
    • Descriptions and implementations of DL-F notation: A natural chemical expression system of atom types for molecular simulations
    • Yong, C. W. Descriptions and implementations of DL-F notation: a natural chemical expression system of atom types for molecular simulations. J. Chem. Inf. Model. 56, 1405-1409 (2016).
    • (2016) J. Chem. Inf. Model. , vol.56 , pp. 1405-1409
    • Yong, C.W.1
  • 46
    • 0031192137 scopus 로고    scopus 로고
    • Towards improved force fields 1. Multipole-derived atomic charges
    • Winn, P. J., Ferenczy, G. G. & Reynolds, C. A. Towards improved force fields. 1. Multipole-derived atomic charges. J. Phys. Chem. A 101, 5437-5445 (1997).
    • (1997) J. Phys. Chem. A , vol.101 , pp. 5437-5445
    • Winn, P.J.1    Ferenczy, G.G.2    Reynolds, C.A.3
  • 47
    • 0031188229 scopus 로고    scopus 로고
    • Towards improved force fields 2 Effective distributed multipoles
    • Ferenczy, G. G., Winn, P. J. & Reynolds, C. A. Towards improved force fields. 2. Effective distributed multipoles. J. Phys. Chem. A 101, 5446-5455 (1997).
    • (1997) J. Phys. Chem. A , vol.101 , pp. 5446-5455
    • Ferenczy, G.G.1    Winn, P.J.2    Reynolds, C.A.3
  • 48
    • 84888391717 scopus 로고    scopus 로고
    • MCCCS Towhee: A tool for Monte Carlo molecular simulation
    • Martin, M. G. MCCCS Towhee: a tool for Monte Carlo molecular simulation. Mol. Simul. 39, 1212-1222 (2013).
    • (2013) Mol. Simul. , vol.39 , pp. 1212-1222
    • Martin, M.G.1


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