-
1
-
-
9444252294
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
12
-
-
84947474752
-
Facts and fictions about polymorphism
-
Cruz-Cabeza, A. J., Reutzel-Edens, S. M. & Bernstein, J. Facts and fictions about polymorphism. Chem. Soc. Rev. 44, 8619-8635 (2015).
-
(2015)
Chem. Soc. Rev.
, vol.44
, pp. 8619-8635
-
-
Cruz-Cabeza, A.J.1
Reutzel-Edens, S.M.2
Bernstein, J.3
-
13
-
-
0037127013
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
24
-
-
12044251859
-
Use of hydrogen bonds to control molecular aggregation
-
Simard, M., Su, D. & Wuest, J. D. Use of hydrogen bonds to control molecular aggregation. Self-assembly of three-dimensional networks with large chambers. J. Am. Chem. Soc. 113, 4696-4698 (1991).
-
(1991)
Self-assembly of Three-dimensional Networks with Large Chambers. J. Am. Chem. Soc.
, vol.113
, pp. 4696-4698
-
-
Simard, M.1
Su, D.2
Wuest, J.D.3
-
25
-
-
84953298519
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
|