-
1
-
-
40549086337
-
Pure silica zeolite-type frameworks: A structural analysis
-
Wragg, D.S.; Morris, R.S.; Burton, A.W. Pure silica zeolite-type frameworks: A structural analysis. Chem. Mater. 2008, 20, 1561-1570.
-
(2008)
Chem. Mater.
, vol.20
, pp. 1561-1570
-
-
Wragg, D.S.1
Morris, R.S.2
Burton, A.W.3
-
2
-
-
0000510951
-
Straight Si-O-Si bridging bonds do exist in silicates and silicon dioxide polymorphs
-
Baur, W.H. Straight Si-O-Si bridging bonds do exist in silicates and silicon dioxide polymorphs. Acta Crystallogr. 1980, B36, 2198-2202.
-
(1980)
Acta Crystallogr
, vol.B36
, pp. 2198-2202
-
-
Baur, W.H.1
-
3
-
-
0001629501
-
Rigid unit modes in framework silicates
-
Dove, M.T.; Heine, V.; Hammonds, K.D. Rigid unit modes in framework silicates. Mineral. Mag. 1995, 59, 629-639.
-
(1995)
Mineral. Mag.
, vol.59
, pp. 629-639
-
-
Dove, M.T.1
Heine, V.2
Hammonds, K.D.3
-
4
-
-
34547247838
-
Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates
-
Dove, M.T.; Pryde, A.K.A.; Heine, V.; Hammonds, K.D. Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates. J. Phys. Condens. Matter 2007, 19, 275209.
-
(2007)
J. Phys. Condens. Matter
, vol.19
, pp. 275209
-
-
Dove, M.T.1
Pryde, A.K.A.2
Heine, V.3
Hammonds, K.D.4
-
5
-
-
0001224931
-
CRUSH: A FORTRAN program for the analysis of the rigid unit mode spectrum of a framework structure
-
Hammonds, K.D.; Dove, M.T.; Giddy, A.P.; Heine, V. CRUSH: A FORTRAN program for the analysis of the rigid unit mode spectrum of a framework structure. Am. Mineral. 1994, 79, 1297-1209.
-
(1994)
Am. Mineral.
, vol.79
, pp. 1297-1209
-
-
Hammonds, K.D.1
Dove, M.T.2
Giddy, A.P.3
Heine, V.4
-
6
-
-
0001678815
-
The determination of rigid unit modes as potential soft modes for displacive phase transitions in framework crystal structures
-
Giddy, A.P.; Dove, M.T.; Pawley, G.S.; Heine, V. The determination of rigid unit modes as potential soft modes for displacive phase transitions in framework crystal structures. Acta Crystallogr. 1993, A49, 697-703.
-
(1993)
Acta Crystallogr
, vol.A49
, pp. 697-703
-
-
Giddy, A.P.1
Dove, M.T.2
Pawley, G.S.3
Heine, V.4
-
7
-
-
0037071346
-
Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica
-
Wells, S.A.; Dove, M.T.; Tucker, M.G.; Trachenko, K. Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica. J. Phys. Condens. Matter 2002, 14, 4645.
-
(2002)
J. Phys. Condens. Matter
, vol.14
, pp. 4645
-
-
Wells, S.A.1
Dove, M.T.2
Tucker, M.G.3
Trachenko, K.4
-
8
-
-
33748616559
-
GULP:A computer program for the symmetry-adapted simulation of solids
-
Gale, J.D. GULP: A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc. Faraday Trans. 1995, 93, 629-637.
-
(1995)
J. Chem. Soc. Faraday Trans.
, vol.93
, pp. 629-637
-
-
Gale, J.D.1
-
9
-
-
50949125699
-
3 in the range 10K-550K from neutron time-of-flight total scattering
-
3 in the range 10K-550K from neutron time-of-flight total scattering. J. Phys. Chem. Solids 2008, 69, 2146-2150.
-
(2008)
J. Phys. Chem. Solids
, vol.69
, pp. 2146-2150
-
-
Bozin, E.S.1
Sartbaeva, A.2
Zheng, H.3
Wells, S.A.4
Mitchell, J.F.5
Proffen, T.6
Thorpe, M.F.7
Billinge, S.J.L.8
-
10
-
-
0037029641
-
Finding best-fit polyhedral rotations with geometric algebra
-
Wells, S.A.; Dove, M.T.; Tucker, M.G. Finding best-fit polyhedral rotations with geometric algebra. J. Phys. Condens. Matter 2002, 14, 4567-4584.
-
(2002)
J. Phys. Condens. Matter
, vol.14
, pp. 4567-4584
-
-
Wells, S.A.1
Dove, M.T.2
Tucker, M.G.3
-
11
-
-
9944225170
-
+ ion motion in quartz and β-eucryptite studied by dielectric spectroscopy and atomistic simulations
-
+ ion motion in quartz and β-eucryptite studied by dielectric spectroscopy and atomistic simulations. J. Phys. Condens. Matter 2004, 16, 8173-8189.
-
(2004)
J. Phys. Condens. Matter
, vol.16
, pp. 8173-8189
-
-
Sartbaeva, A.1
Wells, S.A.2
Redfern, S.A.T.3
-
12
-
-
14544276367
-
Ionic diffusion in quartz studied by transport measurements SIMS and atomistic simulations
-
Sartbaeva, A.; Wells, S.A.; Redfern, S.A.T.; Hinton, R.W.; Reed, S.J.B. Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulations. J. Phys. Condens. Matter 2005, 17, 1099-1112.
-
(2005)
J. Phys. Condens. Matter
, vol.17
, pp. 1099-1112
-
-
Sartbaeva, A.1
Wells, S.A.2
Redfern, S.A.T.3
Hinton, R.W.4
Reed, S.J.B.5
-
13
-
-
0035022953
-
Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations II-Raman spectra
-
Bornhauser, J.B.; Bougeard, D. Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations II-Raman spectra. J. Raman Spectrosc. 2001, 32, 279-285.
-
(2001)
J. Raman Spectrosc.
, vol.32
, pp. 279-285
-
-
Bornhauser, J.B.1
Bougeard, D.2
-
14
-
-
85176342171
-
DLS-76, A FORTRAN Program for the Simulation of Crystal Structures by Geometric Refinement; Institut fur Kristallographie and Petrographie ETH: Zurich
-
Baerlocher, C.; Hepp, A.; Meier, W.M. DLS-76, A FORTRAN Program for the Simulation of Crystal Structures by Geometric Refinement; Institut fur Kristallographie and Petrographie ETH: Zurich, Switzerland, 1978.
-
(1978)
Switzerland
-
-
Baerlocher, C.1
Hepp, A.2
Meier, W.M.3
-
15
-
-
77954971926
-
Flexibility of ideal zeolite frameworks
-
Kapko, V.; Dawson, C.; Treacy, M.M.J.; Thorpe, M.F. Flexibility of ideal zeolite frameworks. Phys. Chem. Chem. Phys. 2010, 12, 8531-8541.
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 8531-8541
-
-
Kapko, V.1
Dawson, C.2
Treacy, M.M.J.3
Thorpe, M.F.4
-
16
-
-
80053986273
-
Density of mechanisms within the flexibility window of zeolites
-
Kapko, V.; Dawson, C.; Rivin, I.; Treacy, M.M.J. Density of mechanisms within the flexibility window of zeolites. Phys. Rev. Lett. 2011, 107, 164304.
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 164304
-
-
Kapko, V.1
Dawson, C.2
Rivin, I.3
Treacy, M.M.J.4
-
17
-
-
0036205277
-
Neutron total scattering method: Simultaneous determination of long-range and short-range order in disordered materials
-
Dove, M.T.; Tucker, M.G.; Keen, D.A. Neutron total scattering method: Simultaneous determination of long-range and short-range order in disordered materials. Eur. J. Mineral. 2002, 14, 331-348.
-
(2002)
Eur. J. Mineral.
, vol.14
, pp. 331-348
-
-
Dove, M.T.1
Tucker, M.G.2
Keen, D.A.3
-
18
-
-
4043067843
-
Reverse Monte Carlo with geometric analysis-RMC + GA
-
Wells, S.A.; Dove, M.T.; Tucker, M.G. Reverse Monte Carlo with geometric analysis-RMC + GA. J. Appl. Crystallogr. 2004, 37, 536-544.
-
(2004)
J. Appl. Crystallogr.
, vol.37
, pp. 536-544
-
-
Wells, S.A.1
Dove, M.T.2
Tucker, M.G.3
-
20
-
-
0037222475
-
Molecular-dynamics study of the high-temperature elasticity of quartz above the alpha-beta phase transition
-
Kimizuka, H.; Kaburaki, H.; Kogue, Y. Molecular-dynamics study of the high-temperature elasticity of quartz above the alpha-beta phase transition. Phys. Rev. B 2003, 167, 024105.
-
(2003)
Phys. Rev. B
, vol.167
, pp. 024105
-
-
Kimizuka, H.1
Kaburaki, H.2
Kogue, Y.3
-
21
-
-
36649003091
-
Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: A neutron total-scattering study
-
Goodwin, A.L.; Redfern, S.A.T.; Dove, M.T.; Keen, D.A.; Tucker, M.G. Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: A neutron total-scattering study. Phys. Rev. B 2007, 76, 174114.
-
(2007)
Phys. Rev. B
, vol.76
, pp. 174114
-
-
Goodwin, A.L.1
Redfern, S.A.T.2
Dove, M.T.3
Keen, D.A.4
Tucker, M.G.5
-
22
-
-
13644273976
-
Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate
-
Hui, Q.; Tucker, M.G.; Dove, M.T.; Wells, S.A.; Keen, D.A. Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate. J. Phys. Condens. Matter 2005, 17, S111-S124.
-
(2005)
J. Phys. Condens. Matter
, vol.17
-
-
Hui, Q.1
Tucker, M.G.2
Dove, M.T.3
Wells, S.A.4
Keen, D.A.5
-
23
-
-
29144444420
-
Negative thermal expansion in ZrW2O8: Mechanisms, rigid unit modes, and neutron total scattering
-
Tucker, M.G.; Goodwin, A.L.; Dove, M.T.; Keen, D.A.; Wells, S.A.; Evans, J.S.O. Negative thermal expansion in ZrW2O8: Mechanisms, rigid unit modes, and neutron total scattering. Phys. Rev. Lett. 2005, 95, 255501.
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 255501
-
-
Tucker, M.G.1
Goodwin, A.L.2
Dove, M.T.3
Keen, D.A.4
Wells, S.A.5
Evans, J.S.O.6
-
24
-
-
44649092768
-
6]: Colossal thermal expansion, rigid unit modes and argentophilic interactions
-
6]: Colossal thermal expansion, rigid unit modes and argentophilic interactions. J. Phys. Condens. Matter 2008, 20, 255225.
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 255225
-
-
Conterio, M.J.1
Goodwin, A.L.2
Tucker, M.G.3
Keen, D.A.4
Dove, M.T.5
Peters, L.6
Evans, S.O.7
-
25
-
-
84863113120
-
The crystallography of flexibility: Local structure and dynamics in framework materials
-
Goodwin, A.L. The crystallography of flexibility: Local structure and dynamics in framework materials. Z. Krist. 2009, 30, 1-11.
-
(2009)
Z. Krist.
, vol.30
, pp. 1-11
-
-
Goodwin, A.L.1
-
26
-
-
3342900222
-
A neutron diffraction and Rietveld analysis of cooperative Li motion in beta-eucryptite
-
Sartbaeva, A.; Redfern, S.A.T.; Lee, W.T. A neutron diffraction and Rietveld analysis of cooperative Li motion in beta-eucryptite. J. Phys. Condens. Matter 2004, 16, 5267-5278.
-
(2004)
J. Phys. Condens. Matter
, vol.16
, pp. 5267-5278
-
-
Sartbaeva, A.1
Redfern, S.A.T.2
Lee, W.T.3
-
27
-
-
79953721143
-
Direct observation of catalyst behaviour under real working conditions with X-ray diffraction: Comparing SAPO-18 and SAPO-34 methanol to olefin catalysts
-
Wragg, D.S.; Akporiaye, D.; Fjellvag, H. Direct observation of catalyst behaviour under real working conditions with X-ray diffraction: Comparing SAPO-18 and SAPO-34 methanol to olefin catalysts. J. Catal. 2011, 279, 397-402.
-
(2011)
J. Catal.
, vol.279
, pp. 397-402
-
-
Wragg, D.S.1
Akporiaye, D.2
Fjellvag, H.3
-
28
-
-
30744437653
-
Cation substitution and strain screening in framework structures: The role of rigid unit modes
-
Goodwin, A.L.; Wells, S.A.; Dove, M.T. Cation substitution and strain screening in framework structures: The role of rigid unit modes. Chem. Geol. 2006, 225, 213-221.
-
(2006)
Chem. Geol.
, vol.225
, pp. 213-221
-
-
Goodwin, A.L.1
Wells, S.A.2
Dove, M.T.3
-
29
-
-
7744244225
-
Rigid unit modes at high pressure: An explorative study of a fibrous zeolite-like framework with EDI topology
-
Gatta, G.D.; Wells, S.A. Rigid unit modes at high pressure: An explorative study of a fibrous zeolite-like framework with EDI topology. Phys. Chem. Miner. 2004, 31, 1-10.
-
(2004)
Phys. Chem. Miner.
, vol.31
, pp. 1-10
-
-
Gatta, G.D.1
Wells, S.A.2
-
30
-
-
33751574827
-
Structural evolution of zeolite levyne under hydrostatic and non-hydrostatic pressure: Geometric modelling
-
Gatta, G.D.; Wells, S.A. Structural evolution of zeolite levyne under hydrostatic and non-hydrostatic pressure: Geometric modelling. Phys. Chem. Miner. 2006, 33, 1-10.
-
(2006)
Phys. Chem. Miner.
, vol.33
, pp. 1-10
-
-
Gatta, G.D.1
Wells, S.A.2
-
31
-
-
23844512264
-
Tetrahedral distortion and energetic packing penalty in "zeolite" frameworks: Linked phenomena?
-
Zwijnenburg, M.A.; Simperler, A.; Wells, S.A.; Bell, R.G. Tetrahedral distortion and energetic packing penalty in "zeolite" frameworks: Linked phenomena? J. Phys. Chem. B 2005, 109, 14783-14785.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 14783-14785
-
-
Zwijnenburg, M.A.1
Simperler, A.2
Wells, S.A.3
Bell, R.G.4
-
32
-
-
1542606668
-
Enumeration of periodic tetrahedral frameworks
-
Treacy, M.M.J.; Randall, K.H.; Rao, S.; Perry, J.A.; Chadi, D.J.; Enumeration of periodic tetrahedral frameworks. Z. Krist. 1997, 212, 768-791.
-
(1997)
Z. Krist.
, vol.212
, pp. 768-791
-
-
Treacy, M.M.J.1
Randall, K.H.2
Rao, S.3
Perry, J.A.4
Chadi, D.J.5
-
33
-
-
4644318015
-
Enumeration of periodic tetrahedral frameworks II. Polynodal graphs
-
Treacy, M.M.J.; Rivin, I.; Balkovsky, E.; Randall, K.H.; Foster, M.D. Enumeration of periodic tetrahedral frameworks. II. Polynodal graphs. Microporous Microporous Mater. 2004, 74, 121-132.
-
(2004)
Microporous Microporous Mater
, vol.74
, pp. 121-132
-
-
Treacy, M.M.J.1
Rivin, I.2
Balkovsky, E.3
Randall, K.H.4
Foster, M.D.5
-
34
-
-
0028552884
-
Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule
-
Boisen, M.B.; Gibbs, G.V.; Bukowinski, M.S.T. Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule. Phys. Chem. Miner. 1994, 21, 269-284.
-
(1994)
Phys. Chem. Miner.
, vol.21
, pp. 269-284
-
-
Boisen, M.B.1
Gibbs, G.V.2
Bukowinski, M.S.T.3
-
35
-
-
33745642276
-
A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs
-
Wells, S.A.; Foster, M.D.; Treacy, M.M.J. A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs. Microporous Microporous Mater. 2007, 93, 151-157.
-
(2007)
Microporous Microporous Mater
, vol.93
, pp. 151-157
-
-
Wells, S.A.1
Foster, M.D.2
Treacy, M.M.J.3
-
37
-
-
33746924840
-
Geometric simulation of perovskite frameworks with Jahn-Teller distortions: Applications to the cubic manganites
-
Sartbaeva, A.; Wells, S.A.; Thorpe, M.F.; Bozin, E.S.; Billinge, S.J.L. Geometric simulation of perovskite frameworks with Jahn-Teller distortions: Applications to the cubic manganites. Phys. Rev. Lett. 2006, 97, 065501.
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 065501
-
-
Sartbaeva, A.1
Wells, S.A.2
Thorpe, M.F.3
Bozin, E.S.4
Billinge, S.J.L.5
-
38
-
-
52649163377
-
Nanoscale structural order from the atomic pair distribution function (PDF): There's plenty of room in the middle
-
Billinge, S.J.L. Nanoscale structural order from the atomic pair distribution function (PDF): There's plenty of room in the middle. J. Solid State Chem. 2008, 181, 1695-1700.
-
(2008)
J. Solid State Chem.
, vol.181
, pp. 1695-1700
-
-
Billinge, S.J.L.1
-
39
-
-
33751566205
-
The flexibility window in zeolites
-
Sartbaeva, A.; Wells, S.A.; Treacy, M.M.J.; Thorpe, M.F. The flexibility window in zeolites. Nat. Mater. 2006, 5, 962-965.
-
(2006)
Nat. Mater.
, vol.5
, pp. 962-965
-
-
Sartbaeva, A.1
Wells, S.A.2
Treacy, M.M.J.3
Thorpe, M.F.4
-
40
-
-
33751575657
-
Geometric simulations: A lesson from virtual zeolites
-
Rivin, I. Geometric simulations: A lesson from virtual zeolites. Nat. Mater. 2006, 5, 931-932.
-
(2006)
Nat. Mater.
, vol.5
, pp. 931-932
-
-
Rivin, I.1
-
41
-
-
79051469466
-
Flexibility window controls pressure-induced phase transition in analcime
-
Sartbaeva, A.; Gatta, G.D.; Wells, S.A. Flexibility window controls pressure-induced phase transition in analcime. Europhys. Lett. 2008, 83, 26002.
-
(2008)
Europhys. Lett.
, vol.83
, pp. 26002
-
-
Sartbaeva, A.1
Gatta, G.D.2
Wells, S.A.3
-
42
-
-
67749099685
-
Compression behaviour and flexibility window of the analcime-like feldspathoids: Experimental and theoretical findings
-
Gatta, G.D.; Sartbaeva, A.; Wells, S.A. Compression behaviour and flexibility window of the analcime-like feldspathoids: Experimental and theoretical findings. Eur. J. Mineral. 2009, 21, 571-580.
-
(2009)
Eur. J. Mineral.
, vol.21
, pp. 571-580
-
-
Gatta, G.D.1
Sartbaeva, A.2
Wells, S.A.3
-
43
-
-
79959278046
-
Flexibility windows and phase transitions of ordered and disordered ANA framework zeolites
-
Wells, S.A.; Sartbaeva, A.; Gatta, G.D. Flexibility windows and phase transitions of ordered and disordered ANA framework zeolites. Europhys. Lett. 2011, 94, 56001.
-
(2011)
Europhys. Lett.
, vol.94
, pp. 56001
-
-
Wells, S.A.1
Sartbaeva, A.2
Gatta, G.D.3
-
44
-
-
27744471408
-
Constrained geometric simulation of diffusive motion in proteins
-
Wells, S.A.; Menor, S.; Hespenheide, B.M.; Thorpe, M.F. Constrained geometric simulation of diffusive motion in proteins. Phys. Biol. 2005, 2, S127-S136.
-
(2005)
Phys. Biol.
, vol.2
-
-
Wells, S.A.1
Menor, S.2
Hespenheide, B.M.3
Thorpe, M.F.4
-
45
-
-
0035427398
-
Protein flexibility predictions using graph theory
-
Jacobs, D.J.; Rader, A.J.; Kuhn, L.A.; Thorpe, M.F. Protein flexibility predictions using graph theory. Proteins Struct. Funct. Bioinfom. 2001, 44, 150-165.
-
(2001)
Proteins Struct. Funct. Bioinfom
, vol.44
, pp. 150-165
-
-
Jacobs, D.J.1
Rader, A.J.2
Kuhn, L.A.3
Thorpe, M.F.4
-
46
-
-
77957948190
-
Generating stereochemically acceptable protein pathways
-
Farrell, D.W.; Speranskiy, K.; Thorpe, M.F. Generating stereochemically acceptable protein pathways. Proteins Struct. Funct. Bioinfom. 2010, 78, 2908-2921.
-
(2010)
Proteins Struct. Funct. Bioinfom.
, vol.78
, pp. 2908-2921
-
-
Farrell, D.W.1
Speranskiy, K.2
Thorpe, M.F.3
-
47
-
-
79960718392
-
A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins
-
Ahmed, A.; Rippmann, F.; Barnickel, G.; Gohlke, H. A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins. J. Chem. Inform. Model. 2011, 51, 1604-1622.
-
(2011)
J. Chem. Inform. Model.
, vol.51
, pp. 1604-1622
-
-
Ahmed, A.1
Rippmann, F.2
Barnickel, G.3
Gohlke, H.4
-
48
-
-
84856954623
-
Protein flexibility explored with normal modes and geometric simulation
-
Jimenez-Roldan, J.E.; Freedman, R.B.; Roemer, R.A.; Wells, S.A. Protein flexibility explored with normal modes and geometric simulation. Phys. Biol. 2012, 9, 016008.
-
(2012)
Phys. Biol.
, vol.9
, pp. 016008
-
-
Jimenez-Roldan, J.E.1
Freedman, R.B.2
Roemer, R.A.3
Wells, S.A.4
|