-
1
-
-
84881447426
-
-
Wiley
-
A. K. Varshneya, H. A. Schaeffer, H. A. Richardson, M. Wightman and L. D. Pye, Processing, Properties, and Applications of Glass and Optical Materials, Wiley, 2012
-
(2012)
Processing, Properties, and Applications of Glass and Optical Materials
-
-
Varshneya, A.K.1
Schaeffer, H.A.2
Richardson, H.A.3
Wightman, M.4
Pye, L.D.5
-
3
-
-
13844307124
-
Structural characterization of noncrystalline solids and glasses using solid-state NMR
-
H. Eckert Structural characterization of noncrystalline solids and glasses using solid-state NMR Prog. Nucl. Magn. Reson. Spectrosc. 1992 24 159 293
-
(1992)
Prog. Nucl. Magn. Reson. Spectrosc.
, vol.24
, pp. 159-293
-
-
Eckert, H.1
-
4
-
-
84864721653
-
NMR studies of oxide-based glasses
-
M. Eden NMR studies of oxide-based glasses Annu. Rep. Prog. Chem., Sect. C 2012 108 177 221
-
(2012)
Annu. Rep. Prog. Chem., Sect. C
, vol.108
, pp. 177-221
-
-
Eden, M.1
-
5
-
-
36849056005
-
Structure and dynamics of oxide melts and glasses: A view from multinuclear and high temperature NMR
-
D. Massiot F. Fayon V. Montouillout N. Pellerin J. Hiet C. Roiland P. Florian J.-P. Coutures L. Cormier D. R. Neuville Structure and dynamics of oxide melts and glasses: A view from multinuclear and high temperature NMR J. Non-Cryst. Solids 2008 354 249 254
-
(2008)
J. Non-Cryst. Solids
, vol.354
, pp. 249-254
-
-
Massiot, D.1
Fayon, F.2
Montouillout, V.3
Pellerin, N.4
Hiet, J.5
Roiland, C.6
Florian, P.7
Coutures, J.-P.8
Cormier, L.9
Neuville, D.R.10
-
6
-
-
78649466444
-
Effect of pressure on structure of oxide glasses at high pressure: Insights from solid-state NMR of quadrupolar nuclides
-
S. K. Lee Effect of pressure on structure of oxide glasses at high pressure: Insights from solid-state NMR of quadrupolar nuclides Solid State Nucl. Magn. Reson. 2010 38 45 57
-
(2010)
Solid State Nucl. Magn. Reson.
, vol.38
, pp. 45-57
-
-
Lee, S.K.1
-
7
-
-
0035500696
-
Direct observation of multiple oxygen sites in oxide glasses: Recent advances from triple-quantum magic-angle spinning nuclear magnetic resonance
-
J. F. Stebbins P. Zhao S. K. Lee J. V. Oglesby Direct observation of multiple oxygen sites in oxide glasses: recent advances from triple-quantum magic-angle spinning nuclear magnetic resonance J. Non-Cryst. Solids 2001 293-295 67 73
-
(2001)
J. Non-Cryst. Solids
, vol.293-295
, pp. 67-73
-
-
Stebbins, J.F.1
Zhao, P.2
Lee, S.K.3
Oglesby, J.V.4
-
8
-
-
0035501048
-
Enhanced resolution and quantitation from 'ultrahigh' field NMR spectroscopy of glasses
-
S. Kroeker P. S. Neuhoff J. F. Stebbins Enhanced resolution and quantitation from 'ultrahigh' field NMR spectroscopy of glasses J. Non-Cryst. Solids 2001 293-295 440 445
-
(2001)
J. Non-Cryst. Solids
, vol.293-295
, pp. 440-445
-
-
Kroeker, S.1
Neuhoff, P.S.2
Stebbins, J.F.3
-
9
-
-
0034900588
-
All-electron magnetic response with pseudopotentials: NMR chemical shifts
-
C. J. Pickard F. Mauri All-electron magnetic response with pseudopotentials: NMR chemical shifts Phys. Rev. B: Condens. Matter 2001 63 245101
-
(2001)
Phys. Rev. B: Condens. Matter
, vol.63
, pp. 245101
-
-
Pickard, C.J.1
Mauri, F.2
-
10
-
-
0001585283
-
NMR Characteristics of Possible Oxygen Sites in Aluminosilicate Glasses and Melts: An ab initio Study
-
X. Xue M. Kanzaki NMR Characteristics of Possible Oxygen Sites in Aluminosilicate Glasses and Melts: An ab initio Study J. Phys. Chem. B 1999 103 10816 10830
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 10816-10830
-
-
Xue, X.1
Kanzaki, M.2
-
12
-
-
0027801909
-
23Na NMR chemical shifts and the local Na coordination environments in silicate crystals, melts, and glasses
-
23Na NMR chemical shifts and the local Na coordination environments in silicate crystals, melts, and glasses Phys. Chem. Miner. 1993 20 197 307
-
(1993)
Phys. Chem. Miner.
, vol.20
, pp. 197-307
-
-
Xue, X.1
Stebbins, J.F.2
-
13
-
-
0028315229
-
17O NMR parameters and local structure around oxygen in high-pressure silicates and the structure of silicate melts at high pressure
-
17O NMR parameters and local structure around oxygen in high-pressure silicates and the structure of silicate melts at high pressure Am. Mineral 1994 79 31 42
-
(1994)
Am. Mineral
, vol.79
, pp. 31-42
-
-
Xue, X.1
Stebbins, J.F.2
Kanzaki, M.3
-
14
-
-
0032438420
-
1H NMR properties and local structures in silicate: An ab initio calculation
-
1H NMR properties and local structures in silicate: an ab initio calculation. Phys. Chem. Miner. 1998 26 14 30
-
(1998)
Phys. Chem. Miner.
, vol.26
, pp. 14-30
-
-
Xue, X.Y.1
Kanzaki, M.2
-
15
-
-
0000425251
-
Abinitio Calculations of Oxygen Nuclear-Quadrupole Coupling Constants and Oxygen and Silicon NMR Shielding Constants in Molecules Containing Si-O Bonds
-
J. A. Tossell P. Lazzeretti Abinitio Calculations of Oxygen Nuclear-Quadrupole Coupling Constants and Oxygen and Silicon NMR Shielding Constants in Molecules Containing Si-O Bonds Chem. Phys. 1987 112 205 212
-
(1987)
Chem. Phys.
, vol.112
, pp. 205-212
-
-
Tossell, J.A.1
Lazzeretti, P.2
-
18
-
-
67049142679
-
First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica
-
T. Charpentier P. Kroll F. Mauri First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica J. Phys. Chem. C 2009 113 7917 7929
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 7917-7929
-
-
Charpentier, T.1
Kroll, P.2
Mauri, F.3
-
19
-
-
79960280139
-
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids
-
T. Charpentier The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids Solid State Nucl. Magn. Reson. 2011 40 1 20
-
(2011)
Solid State Nucl. Magn. Reson.
, vol.40
, pp. 1-20
-
-
Charpentier, T.1
-
20
-
-
84869158498
-
First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View
-
C. Bonhomme C. Gervais C. Babonneau C. Coelho F. Pourpoint T. Axaïs S. E. Ashbrook J. M. Griffin J. R. Yates F. Mauri C. J. Pickard First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View Chem. Rev. 2012 112 5733 5779
-
(2012)
Chem. Rev.
, vol.112
, pp. 5733-5779
-
-
Bonhomme, C.1
Gervais, C.2
Babonneau, C.3
Coelho, C.4
Pourpoint, F.5
Axaïs, T.6
Ashbrook, S.E.7
Griffin, J.M.8
Yates, J.R.9
Mauri, F.10
Pickard, C.J.11
-
21
-
-
0039593745
-
The atomic arrangement in glass
-
W. H. Zackariasen The atomic arrangement in glass J. Am. Chem. Soc. 1932 54 3841 3851
-
(1932)
J. Am. Chem. Soc.
, vol.54
, pp. 3841-3851
-
-
Zackariasen, W.H.1
-
23
-
-
33947712023
-
Inorganic glasses, glass-forming liquids and amorphizing solids
-
G. N. Greaves S. Sen Inorganic glasses, glass-forming liquids and amorphizing solids Adv. Phys. 2007 56 1 166
-
(2007)
Adv. Phys.
, vol.56
, pp. 1-166
-
-
Greaves, G.N.1
Sen, S.2
-
24
-
-
0024921141
-
EXAFS, glass structure and diffusion
-
G. N. Greaves EXAFS, glass structure and diffusion Philos. Mag. B 1989 60 793 800
-
(1989)
Philos. Mag. B
, vol.60
, pp. 793-800
-
-
Greaves, G.N.1
-
25
-
-
35949005423
-
Reconciling ionic-transport properties with atomic structure in oxide glasses
-
G. N. Greaves K. L. Ngai Reconciling ionic-transport properties with atomic structure in oxide glasses Phys. Rev. B: Condens. Matter 1995 52 6358 6380
-
(1995)
Phys. Rev. B: Condens. Matter
, vol.52
, pp. 6358-6380
-
-
Greaves, G.N.1
Ngai, K.L.2
-
26
-
-
0035094910
-
Oxygen sites in silicate glasses: A new view from oxygen-17 NMR
-
J. F. Stebbins J. V. Oglesby B. M. Lee Oxygen sites in silicate glasses: a new view from oxygen-17 NMR Chem. Geol. 2001 174 63 75
-
(2001)
Chem. Geol.
, vol.174
, pp. 63-75
-
-
Stebbins, J.F.1
Oglesby, J.V.2
Lee, B.M.3
-
27
-
-
22344442562
-
Microscopic origins of macroscopic properties of silicate melts and glasses at ambient and high pressure: Implications for melt generation and dynamics
-
S. K. Lee Microscopic origins of macroscopic properties of silicate melts and glasses at ambient and high pressure: Implications for melt generation and dynamics Geochim. Cosmochim. Acta 2005 69 3695 3710
-
(2005)
Geochim. Cosmochim. Acta
, vol.69
, pp. 3695-3710
-
-
Lee, S.K.1
-
28
-
-
84857559000
-
Solving amorphous structures-Two pairs beat one
-
J. Gibson Murray Solving amorphous structures-Two pairs beat one Science 2012 335 929 930
-
(2012)
Science
, vol.335
, pp. 929-930
-
-
Gibson Murray, J.1
-
29
-
-
24944544628
-
Partial structure factors from disordered materials diffraction data: An approach using empirical potential structure refinement
-
A. K. Soper Partial structure factors from disordered materials diffraction data: An approach using empirical potential structure refinement Phys. Rev. B: Condens. Matter Mater. Phys. 2005 72 104204
-
(2005)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.72
, pp. 104204
-
-
Soper, A.K.1
-
30
-
-
0021533431
-
Determination of the Si-O-Si bond angle distribution in vitreous silica by magic angle spinning NMR
-
E. Dupree R. F. Pettifer Determination of the Si-O-Si bond angle distribution in vitreous silica by magic angle spinning NMR Nature 1984 308 523 525
-
(1984)
Nature
, vol.308
, pp. 523-525
-
-
Dupree, E.1
Pettifer, R.F.2
-
31
-
-
36849017386
-
Medium range order in phospho-silicate bioactive glasses: Insights from MAS-NMR spectra, Chemical durability experiments and Molecular Dynamics Simulations
-
L. Linati G. Lusvardi G. Malavasi L. Menabue M. C. Menziani P. Mustarelli A. Pedone U. Segre Medium range order in phospho-silicate bioactive glasses: insights from MAS-NMR spectra, Chemical durability experiments and Molecular Dynamics Simulations J. Non-Cryst. Solids 2008 354 84 89
-
(2008)
J. Non-Cryst. Solids
, vol.354
, pp. 84-89
-
-
Linati, L.1
Lusvardi, G.2
Malavasi, G.3
Menabue, L.4
Menziani, M.C.5
Mustarelli, P.6
Pedone, A.7
Segre, U.8
-
33
-
-
33644531613
-
Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations
-
U. Voigt H. Lammert H. Eckert A. Heuer Cation clustering in lithium silicate glasses: Quantitative description by solid-state NMR and molecular dynamics simulations Phys. Rev. B: Condens. Matter Mater. Phys. 2005 72 64207
-
(2005)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.72
, pp. 64207
-
-
Voigt, U.1
Lammert, H.2
Eckert, H.3
Heuer, A.4
-
34
-
-
0001421829
-
Isotropic spectra of half-integer quadrupolar spins from bidimensional magic-angle spinning NMR
-
L. Frydman J. S. Harwood Isotropic spectra of half-integer quadrupolar spins from bidimensional magic-angle spinning NMR J. Am. Chem. Soc. 1995 117 5367 5368
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5367-5368
-
-
Frydman, L.1
Harwood, J.S.2
-
35
-
-
0002930139
-
Recent advances in experimental solid state NMR methodology for half-integer spin quadrupolar nuclei
-
M. E. Smith E. R. H. van Eck Recent advances in experimental solid state NMR methodology for half-integer spin quadrupolar nuclei Prog. Nucl. Magn. Reson. Spectrosc. 1999 34 159 201
-
(1999)
Prog. Nucl. Magn. Reson. Spectrosc.
, vol.34
, pp. 159-201
-
-
Smith, M.E.1
Van Eck, E.R.H.2
-
37
-
-
70349307516
-
Recent advances in solid-state NMR spectroscopy of quadrupolar nuclei
-
S. E. Ashbrook Recent advances in solid-state NMR spectroscopy of quadrupolar nuclei Phys. Chem. Chem. Phys. 2009 11 6892 6905
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 6892-6905
-
-
Ashbrook, S.E.1
-
43
-
-
33845470491
-
Solid State High Resolution Silicon-29 Chemical Shifts in Silicates
-
M. Mägi E. Lippmaa A. Samoson G. Engelhardt Solid State High Resolution Silicon-29 Chemical Shifts in Silicates J. Phys. Chem. 1984 88 1518 1522
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 1518-1522
-
-
Mägi, M.1
Lippmaa, E.2
Samoson, A.3
Engelhardt, G.4
-
44
-
-
0000244839
-
Isotropic Chemical Shifts and Quadrupolar Parameters for Oxygen-17 using Dynamic-Angle Spinning NMR
-
K. Mueller J. H. Baltisberger E. Wooten A. Pines Isotropic Chemical Shifts and Quadrupolar Parameters for Oxygen-17 using Dynamic-Angle Spinning NMR J. Phys. Chem. 1992 96 7001 7004
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 7001-7004
-
-
Mueller, K.1
Baltisberger, J.H.2
Wooten, E.3
Pines, A.4
-
46
-
-
33751158171
-
23Na NMR Spectroscopy of solids: Interpretation of quadrupole interaction parameters and chemical shifts
-
23Na NMR Spectroscopy of solids: interpretation of quadrupole interaction parameters and chemical shifts J. Phys. Chem. 1994 98 1544 1551
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 1544-1551
-
-
Koller, H.1
Engelhardt, G.2
Kentgens, A.P.M.3
Sauer, J.4
-
47
-
-
0029474012
-
23Na NMR data for albite: Comparison to chemical shift models
-
23Na NMR data for albite: comparison to chemical shift models Am. Mineral 1995 80 878 884
-
(1995)
Am. Mineral
, vol.80
, pp. 878-884
-
-
George, A.M.1
Stebbins, J.F.2
-
48
-
-
0032475071
-
Cation sites in mixed-alkali oxide glasses: Correlations of NMR chemical shift data with site size and bond distance
-
J. F. Stebbins Cation sites in mixed-alkali oxide glasses: correlations of NMR chemical shift data with site size and bond distance Solid State Ionics 1998 112 137 141
-
(1998)
Solid State Ionics
, vol.112
, pp. 137-141
-
-
Stebbins, J.F.1
-
49
-
-
0037431225
-
Nature of Cation Mixing and Ordering in Na-Ca Silicate Glasses and Melts
-
S. K. Lee J. F. Stebbins Nature of Cation Mixing and Ordering in Na-Ca Silicate Glasses and Melts J. Phys. Chem. B 2003 107 3141 3148
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 3141-3148
-
-
Lee, S.K.1
Stebbins, J.F.2
-
50
-
-
18744385322
-
High resolution aluminum-27 NMR of aluminosilicates
-
E. Lippmaa A. Samoson M. Magi High resolution aluminum-27 NMR of aluminosilicates J. Am. Chem. Soc. 1986 108 1730 1735
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 1730-1735
-
-
Lippmaa, E.1
Samoson, A.2
Magi, M.3
-
52
-
-
0035914878
-
Three-coordinate boron-11 chemical shifts in borates
-
S. Kroeker J. F. Stebbins Three-coordinate boron-11 chemical shifts in borates Inorg. Chem. 2001 40 6239 6246
-
(2001)
Inorg. Chem.
, vol.40
, pp. 6239-6246
-
-
Kroeker, S.1
Stebbins, J.F.2
-
53
-
-
84863421883
-
11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations
-
11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations Phys. Chem. Miner. 2012 39 363 372
-
(2012)
Phys. Chem. Miner.
, vol.39
, pp. 363-372
-
-
Zhou, B.1
Michaelis, V.K.2
Giesbrecht, S.R.3
Kroeker, S.4
Sherriff, B.L.5
Sun, Z.6
Yao, Y.F.7
Pan, Y.8
-
54
-
-
0025416028
-
Calculation of NMR Shieldings and other Properties for 3 and 5 coordinate Si, 3 coordinate-O and some Siloxane and Boroxol Ring Compounds
-
J. A. Tossell Calculation of NMR Shieldings and other Properties for 3 and 5 coordinate Si, 3 coordinate-O and some Siloxane and Boroxol Ring Compounds J. Non-Cryst. Solids 1990 120 13 19
-
(1990)
J. Non-Cryst. Solids
, vol.120
, pp. 13-19
-
-
Tossell, J.A.1
-
56
-
-
0027671359
-
The bond angle dependence of the asymmetry parameter of the oxygen-17 electric field gradient tensor
-
U. Sternberg The bond angle dependence of the asymmetry parameter of the oxygen-17 electric field gradient tensor Solid State Nucl. Magn. Reson. 1993 2 181 190
-
(1993)
Solid State Nucl. Magn. Reson.
, vol.2
, pp. 181-190
-
-
Sternberg, U.1
-
58
-
-
0035857201
-
17O NMR investigation of crystalline sodium metasilicate: Implications for the determination of local structure in alkali silicates
-
17O NMR investigation of crystalline sodium metasilicate: implications for the determination of local structure in alkali silicates J. Phys. Chem. 2001 105 12257 12265
-
(2001)
J. Phys. Chem.
, vol.105
, pp. 12257-12265
-
-
Clark, T.1
Grandinetti, P.J.2
Florian, P.3
Stebbins, J.F.4
-
60
-
-
0033500887
-
23Na NMR shieldings in silicates and aluminosilicates
-
23Na NMR shieldings in silicates and aluminosilicates Phys. Chem. Miner. 1999 27 70 80
-
(1999)
Phys. Chem. Miner.
, vol.27
, pp. 70-80
-
-
Tossell, J.A.1
-
65
-
-
77953956525
-
Environmental Effects in Computational Spectroscopy
-
A. Pedone M. Biczysko V. Barone Environmental Effects in Computational Spectroscopy ChemPhysChem 2010 11 1812 1832
-
(2010)
ChemPhysChem
, vol.11
, pp. 1812-1832
-
-
Pedone, A.1
Biczysko, M.2
Barone, V.3
-
67
-
-
0000364692
-
29Si solid state NMR chemical shifts of silcane and silanol groups in silica
-
29Si solid state NMR chemical shifts of silcane and silanol groups in silica Chem. Phys. Lett. 2000 326 523 529
-
(2000)
Chem. Phys. Lett.
, vol.326
, pp. 523-529
-
-
Casanovas, J.1
Illas, F.2
Pacchioni, G.3
-
69
-
-
0036362069
-
Molecular orbital calculations on aluminosilicate tricluster molecules
-
J. D. Kubicki M. J. Toplis Molecular orbital calculations on aluminosilicate tricluster molecules Am. Mineral 2002 87 668 678
-
(2002)
Am. Mineral
, vol.87
, pp. 668-678
-
-
Kubicki, J.D.1
Toplis, M.J.2
-
70
-
-
9144256209
-
29Si NMR parameters, vibrational frequencies and bonding energetics in hydrous silica and Na-aluminosilicate glasses
-
29Si NMR parameters, vibrational frequencies and bonding energetics in hydrous silica and Na-aluminosilicate glasses Geochim. Cosmochim. Acta 68, 68 3909 3918
-
Geochim. Cosmochim. Acta
, vol.6868
, pp. 3909-3918
-
-
Kubicki, J.D.1
Sykes, B.D.2
-
76
-
-
38949174932
-
Molecular approach to the 5-coordinated silicon atoms in silicate glasses
-
J. Machacek O. Gedeon M. Liska Molecular approach to the 5-coordinated silicon atoms in silicate glasses Phys. Chem. Glasses 2007 48 345 353
-
(2007)
Phys. Chem. Glasses
, vol.48
, pp. 345-353
-
-
Machacek, J.1
Gedeon, O.2
Liska, M.3
-
78
-
-
79958126230
-
Structural organisation in oxide glasses from molecular dynamics modeling
-
G. Mountjoy B. M. Al-Hasni C. Storey Structural organisation in oxide glasses from molecular dynamics modeling J. Non-Cryst. Solids 2011 357 2522 2529
-
(2011)
J. Non-Cryst. Solids
, vol.357
, pp. 2522-2529
-
-
Mountjoy, G.1
Al-Hasni, B.M.2
Storey, C.3
-
80
-
-
84868146641
-
Modeling of the structure of sodium borosilicate glasses using pair potentials
-
H. Inoue A. Masuno T. Watanabe Modeling of the structure of sodium borosilicate glasses using pair potentials J. Phys. Chem. B 2012 116 12325 12331
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 12325-12331
-
-
Inoue, H.1
Masuno, A.2
Watanabe, T.3
-
81
-
-
15744374856
-
Qualitative and quantitative Structure-Property Relationships (QSPR) analysis of multicomponent potential bioglasses
-
L. L. Linati G. Malavasi G. Menabue L. Menziani M. C. Mustarelli P. U. Segre Qualitative and quantitative Structure-Property Relationships (QSPR) analysis of multicomponent potential bioglasses J. Phys. Chem. B 2005 109 4989 4998
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 4989-4998
-
-
Linati, L.L.1
Malavasi, G.2
Menabue, G.3
Menziani, L.4
Mustarelli, M.C.5
Segre, P.U.6
-
82
-
-
34547288220
-
Towards a quantitative rationalization of multicomponent glass properties by means of Molecular Dynamics Simulations
-
G. Malavasi A. Pedone M. C. Menziani Towards a quantitative rationalization of multicomponent glass properties by means of Molecular Dynamics Simulations Mol. Simul. 2006 32 1045 1055
-
(2006)
Mol. Simul.
, vol.32
, pp. 1045-1055
-
-
Malavasi, G.1
Pedone, A.2
Menziani, M.C.3
-
84
-
-
34347399805
-
Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
-
J. R. Yates C. J. Pickard F. Mauri Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials Phys. Rev. B: Condens. Matter Mater. Phys. 2007 76 024401 024411
-
(2007)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.76
, pp. 024401-024411
-
-
Yates, J.R.1
Pickard, C.J.2
Mauri, F.3
-
86
-
-
4644248173
-
17O NMR Parameters in Ca Oxide and Ca Aluminosilicates: The Partially Covalent Nature of the Ca-O Bond, a Challenge for Density Functional Theory
-
17O NMR Parameters in Ca Oxide and Ca Aluminosilicates: the Partially Covalent Nature of the Ca-O Bond, a Challenge for Density Functional Theory J. Am. Chem. Soc. 2004 126 12628 12635
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 12628-12635
-
-
Profeta, M.1
Benoit, M.2
Mauri, F.3
Pickard, C.J.4
-
87
-
-
45749126051
-
Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A New Model
-
F. Tielens C. Gervais J. F. Lambert F. Mauri D. Costa Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: a New Model Chem. Mater. 2008 20 3336 3344
-
(2008)
Chem. Mater.
, vol.20
, pp. 3336-3344
-
-
Tielens, F.1
Gervais, C.2
Lambert, J.F.3
Mauri, F.4
Costa, D.5
-
88
-
-
49749085187
-
3 from First Principles
-
3 from First Principles Phys. Rev. Lett. 2008 101 065504
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 065504
-
-
Ferlat, G.1
Charpentier, T.2
Seitsonen, A.P.3
Takada, A.4
Lazzeri, M.5
Cormier, L.6
Calas, G.7
Mauri, F.8
-
89
-
-
77649198698
-
93Nb Solid-State NMR and Density Functional Theory Study of Four- and Six-Coordinate Niobate Systems
-
93Nb Solid-State NMR and Density Functional Theory Study of Four- and Six-Coordinate Niobate Systems Chem.-Eur. J. 2010 16 3222 3239
-
(2010)
Chem.-Eur. J.
, vol.16
, pp. 3222-3239
-
-
Hanna, J.V.1
Pike, K.J.2
Charpentier, T.3
Kemp, T.F.4
Smith, M.E.5
Lucier, B.E.G.6
Schurko, R.W.7
Cahill, L.S.8
-
92
-
-
84862221259
-
The Structure of Fluoride-containing Bioactive Glasses: New insights from First-Principles Calculations and Solid State NMR Spectroscopy
-
A. Pedone T. Charpentier M. C. Menziani The Structure of Fluoride-containing Bioactive Glasses: new insights from First-Principles Calculations and Solid State NMR Spectroscopy J. Mater. Chem. 2012 22 12599 12608
-
(2012)
J. Mater. Chem.
, vol.22
, pp. 12599-12608
-
-
Pedone, A.1
Charpentier, T.2
Menziani, M.C.3
-
95
-
-
0348062766
-
The aperiodic states of zircon: An ab initio molecular dynamics study
-
E. Balan F. Mauri C. J. Pickard I. Farnan G. Calas The aperiodic states of zircon: an ab initio molecular dynamics study Am. Mineral 2003 88 1769 1777
-
(2003)
Am. Mineral
, vol.88
, pp. 1769-1777
-
-
Balan, E.1
Mauri, F.2
Pickard, C.J.3
Farnan, I.4
Calas, G.5
-
98
-
-
0034571935
-
SIMPSON: A general simulation program for solid-state NMR spectroscopy
-
M. Bak J. T. Rasmussen N. C. Nielsen SIMPSON: A general simulation program for solid-state NMR spectroscopy J. Magn. Reson. 2001 147 296 330
-
(2001)
J. Magn. Reson.
, vol.147
, pp. 296-330
-
-
Bak, M.1
Rasmussen, J.T.2
Nielsen, N.C.3
-
99
-
-
0034607375
-
Isotropic NMR spectra of half-integer quadrupolar nuclei using satellite transitions and magic-angle spinning
-
Z. H. Gan Isotropic NMR spectra of half-integer quadrupolar nuclei using satellite transitions and magic-angle spinning J. Am. Chem. Soc. 2000 122 3242 3243
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 3242-3243
-
-
Gan, Z.H.1
-
100
-
-
0029380349
-
29Si MAS NMR spectra of silicate glasses revisited-some critical comments
-
29Si MAS NMR spectra of silicate glasses revisited-some critical comments Solid State Nucl. Magn. Reson. 1995 5 63
-
(1995)
Solid State Nucl. Magn. Reson.
, vol.5
, pp. 63
-
-
Mahler, J.1
Sebald, A.2
-
102
-
-
73849101322
-
Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review
-
A. Pedone Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review J. Phys. Chem. C 2009 113 20773 20784
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 20773-20784
-
-
Pedone, A.1
-
103
-
-
72149120558
-
Molecular Dynamics Simulations of Sodium Silicate Glasses: Optimization and Limits of the Computational Procedure
-
M. Pota A. Pedone G. Malavasi C. Durante M. Cocchi M. C. Menziani Molecular Dynamics Simulations of Sodium Silicate Glasses: Optimization and Limits of the Computational Procedure Comput. Mater. Sci. 2010 47 739 751
-
(2010)
Comput. Mater. Sci.
, vol.47
, pp. 739-751
-
-
Pota, M.1
Pedone, A.2
Malavasi, G.3
Durante, C.4
Cocchi, M.5
Menziani, M.C.6
-
104
-
-
33745798193
-
A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica Based Glasses
-
A. Pedone G. Malavasi M. C. Menziani A. N. Cormack U. Segre A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica Based Glasses J. Phys. Chem. B 2006 110 11780 11795
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 11780-11795
-
-
Pedone, A.1
Malavasi, G.2
Menziani, M.C.3
Cormack, A.N.4
Segre, U.5
-
106
-
-
34548433670
-
Theory of the Dielectric Constants of alkali Halide Crystals
-
G. Dick A. W. Overhauser Theory of the Dielectric Constants of alkali Halide Crystals Phys. Rev. 1958 112 90 103
-
(1958)
Phys. Rev.
, vol.112
, pp. 90-103
-
-
Dick, G.1
Overhauser, A.W.2
-
107
-
-
50849088341
-
Short- and medium-range structure of multicomponent bioactive glasses and melts: An assessment of the performances of shell-model and rigid-ion potentials
-
A. Tilocca Short- and medium-range structure of multicomponent bioactive glasses and melts: An assessment of the performances of shell-model and rigid-ion potentials J. Chem. Phys. 2008 129 084504
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 084504
-
-
Tilocca, A.1
-
109
-
-
70349143071
-
Computational Insight into the Effect of CaO/MgO Substitutions on the Structural Properties of Phospho-silicate Bioactive Glasses
-
A. Pedone G. Malavasi M. C. Menziani Computational Insight Into the Effect of CaO/MgO Substitutions on the Structural Properties of Phospho-silicate Bioactive Glasses J. Phys. Chem. C 2009 113 15723 15730
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 15723-15730
-
-
Pedone, A.1
Malavasi, G.2
Menziani, M.C.3
-
110
-
-
25844474073
-
Accounting for polarization in molecular simulations
-
H. Yu W. F. van Gunsteren Accounting for polarization in molecular simulations Comput. Phys. Commun. 2005 172 69 85
-
(2005)
Comput. Phys. Commun.
, vol.172
, pp. 69-85
-
-
Yu, H.1
Van Gunsteren, W.F.2
-
111
-
-
33646268111
-
Empirical three-body potential for vitreous silica
-
B. P. Feuston S. H. Garofalini Empirical three-body potential for vitreous silica J. Chem. Phys. 1988 89 5818 5825
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 5818-5825
-
-
Feuston, B.P.1
Garofalini, S.H.2
-
112
-
-
11944254490
-
Force fields for silicas and aluminophosphates based on ab initio calculations
-
B. W. H. van Beest G. J. Kramer R. A. van Santen Force fields for silicas and aluminophosphates based on ab initio calculations Phys. Rev. Lett. 1990 64
-
(1990)
Phys. Rev. Lett.
, pp. 64
-
-
Van Beest, B.W.H.1
Kramer, G.J.2
Van Santen, R.A.3
-
113
-
-
42449106176
-
FFSiOH: A new Force Fields for Silica Polymorphs and their Hydroxylated Surfaces based on Periodic B3LYP calculations
-
A. Pedone G. Malavasi M. C. Menziani U. Segre F. Musso M. Corno B. Civalleri P. Ugliengo FFSiOH: a new Force Fields for Silica Polymorphs and their Hydroxylated Surfaces based on Periodic B3LYP calculations Chem. Mater. 2008 20 2522
-
(2008)
Chem. Mater.
, vol.20
, pp. 2522
-
-
Pedone, A.1
Malavasi, G.2
Menziani, M.C.3
Segre, U.4
Musso, F.5
Corno, M.6
Civalleri, B.7
Ugliengo, P.8
-
116
-
-
30744463499
-
Thermal kinetics of glass simulations
-
L. R. Corrales J. Du Thermal kinetics of glass simulations Phys. Chem. Glasses 2005 46 420 424
-
(2005)
Phys. Chem. Glasses
, vol.46
, pp. 420-424
-
-
Corrales, L.R.1
Du, J.2
-
117
-
-
0001497255
-
Cooling Rate Effects in Amorphous Silica: A Computer Simulation
-
K. Vollmayer W. Kob K. Binder Cooling Rate Effects in Amorphous Silica: A Computer Simulation Phys. Rev. B: Condens. Matter 1996 54 15808 15827
-
(1996)
Phys. Rev. B: Condens. Matter
, vol.54
, pp. 15808-15827
-
-
Vollmayer, K.1
Kob, W.2
Binder, K.3
-
118
-
-
0035500785
-
Molecular dynamics simulations of soda-lime-silicate glasses
-
A. N. Cormack J. Du Molecular dynamics simulations of soda-lime-silicate glasses J. Non-Cryst. Solids 2001 293-295 283 289
-
(2001)
J. Non-Cryst. Solids
, vol.293-295
, pp. 283-289
-
-
Cormack, A.N.1
Du, J.2
-
119
-
-
79958159705
-
Large-scale simulations of sodium silicate glasses
-
L. Adkins A. N. Cormack Large-scale simulations of sodium silicate glasses J. Non-Cryst. Solids 2011 357 2538 2541
-
(2011)
J. Non-Cryst. Solids
, vol.357
, pp. 2538-2541
-
-
Adkins, L.1
Cormack, A.N.2
-
120
-
-
11944256577
-
Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
-
M. C. Payne M. P. Teter D. C. Allan T. A. Arias J. D. Joannopulos Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Rev. Mod. Phys. 1992 64 1045 1097
-
(1992)
Rev. Mod. Phys.
, vol.64
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopulos, J.D.5
-
121
-
-
4243606192
-
Unified approach for molecular dynamics and density functional theory
-
R. Car M. Parrinello Unified approach for molecular dynamics and density functional theory Phys. Rev. Lett. 1985 55 2471 2474
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
123
-
-
77955492012
-
Models of structure, dynamics and reactivity of bioglasses: A review
-
A. Tilocca Models of structure, dynamics and reactivity of bioglasses: a review J. Mater. Chem. 2010 20 6848 6858
-
(2010)
J. Mater. Chem.
, vol.20
, pp. 6848-6858
-
-
Tilocca, A.1
-
126
-
-
33646871541
-
Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car-Parrinello molecular dynamics
-
A. Tilocca N. de Leeuw Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car-Parrinello molecular dynamics J. Mater. Chem. 2006 16 1950 1955
-
(2006)
J. Mater. Chem.
, vol.16
, pp. 1950-1955
-
-
Tilocca, A.1
De Leeuw, N.2
-
128
-
-
33846391952
-
Ab-initio molecular dynamics study of 45S5 bioactive silicate glass
-
A. Tilocca N. H. de Leeuw Ab-initio molecular dynamics study of 45S5 bioactive silicate glass J. Phys. Chem. B 2006 110 25810 25816
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 25810-25816
-
-
Tilocca, A.1
De Leeuw, N.H.2
-
129
-
-
71849108186
-
Vibrational features of phospho-silicate glasses: Periodic B3LYP simulations
-
M. Corno A. Pedone Vibrational features of phospho-silicate glasses: Periodic B3LYP simulations Chem. Phys. Lett. 2009 476 218 222
-
(2009)
Chem. Phys. Lett.
, vol.476
, pp. 218-222
-
-
Corno, M.1
Pedone, A.2
-
130
-
-
52649104410
-
B3LYP simulation of the full vibrational spectrum of 45S5 bioactive silicate glass compared to v-Silica
-
M. Corno A. Pedone R. Dovesi P. Ugliengo B3LYP simulation of the full vibrational spectrum of 45S5 bioactive silicate glass compared to v-Silica Chem. Mater. 2008 20 5610 5621
-
(2008)
Chem. Mater.
, vol.20
, pp. 5610-5621
-
-
Corno, M.1
Pedone, A.2
Dovesi, R.3
Ugliengo, P.4
-
131
-
-
77957759260
-
New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations
-
A. Pedone T. Charpentier G. Malavasi M. C. Menziani New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations Chem. Mater. 2010 22 5644 5652
-
(2010)
Chem. Mater.
, vol.22
, pp. 5644-5652
-
-
Pedone, A.1
Charpentier, T.2
Malavasi, G.3
Menziani, M.C.4
-
132
-
-
25744460922
-
Projector augmented-wave method
-
P. E. Blöchl Projector augmented-wave method Phys. Rev. B: Condens. Matter 1994 50 17953 17979
-
(1994)
Phys. Rev. B: Condens. Matter
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
133
-
-
0035841045
-
Spectroscopic nuclear quadrupole moments
-
P. Pyykkò Spectroscopic nuclear quadrupole moments Mol. Phys. 2001 99 1617 1629
-
(2001)
Mol. Phys.
, vol.99
, pp. 1617-1629
-
-
Pyykkò, P.1
-
136
-
-
23244460838
-
Accurate and Simple Analytic Representation of the Electron Gas Correlation Energy
-
J. P. Perdew Y. Wang Accurate and Simple Analytic Representation of the Electron Gas Correlation Energy Phys. Rev. B: Condens. Matter 1992 46 6671 6687
-
(1992)
Phys. Rev. B: Condens. Matter
, vol.46
, pp. 6671-6687
-
-
Perdew, J.P.1
Wang, Y.2
-
137
-
-
34447131549
-
DFT investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
-
L. Truflandier M. Paris F. Boucher DFT investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method Phys. Rev. B: Condens. Matter Mater. Phys. 2007 76 0703553
-
(2007)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.76
, pp. 0703553
-
-
Truflandier, L.1
Paris, M.2
Boucher, F.3
-
138
-
-
0037171005
-
First-principles simulation: Ideas, illustrations and the CASTEP code
-
M. D. Segall P. J. D. Lindan M. J. Probert C. J. Pickard P. J. Hasnip S. J. Clarck M. C. Payne First-principles simulation: ideas, illustrations and the CASTEP code J. Phys.: Condens. Matter 2002 14 2717 2744
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, pp. 2717-2744
-
-
Segall, M.D.1
Lindan, P.J.D.2
Probert, M.J.3
Pickard, C.J.4
Hasnip, P.J.5
Clarck, S.J.6
Payne, M.C.7
-
139
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
P. Giannozzi S. Baroni N. Bonini M. Calandra R. Car C. Cavazzoni D. Ceresoli G. L. Chiarotti M. Cococcioni I. Dabo A. Dal Corso S. de Gironcoli S. Fabris G. Fratesi R. Gebauer U. Gerstmann C. Gougoussis A. Kokalj M. Lazzeri L. Martin-Samos N. Marzari F. Mauri R. Mazzarello S. Paolini A. Pasquarello L. Paulatto C. Sbraccia S. Scandolo G. Sclauzero A. P. Seitsonen A. Smogunov P. Umari R. M. Wentzcovitch 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
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Dal Corso, A.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
140
-
-
80054023810
-
NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
-
A. Sadoc M. Body C. Legein M. Biswal F. Fayon X. Rocquefelte F. Boucher NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations Phys. Chem. Chem. Phys. 2011 13 18539 18550
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 18539-18550
-
-
Sadoc, A.1
Body, M.2
Legein, C.3
Biswal, M.4
Fayon, F.5
Rocquefelte, X.6
Boucher, F.7
-
142
-
-
77951694387
-
Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State
-
I. De Gortari G. Portella S. Salvatella V. S. Bajaj P. C. A. van der Wel J. R. Yates M. D. Segall C. J. Pickard M. C. Payne M. Vendruscolo Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State J. Am. Chem. Soc. 2010 132 5993 6000
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 5993-6000
-
-
De Gortari, I.1
Portella, G.2
Salvatella, S.3
Bajaj, V.S.4
Van Der Wel, P.C.A.5
Yates, J.R.6
Segall, M.D.7
Pickard, C.J.8
Payne, M.C.9
Vendruscolo, M.10
-
143
-
-
62549136970
-
Calculation of NMR chemical shifts in organic solids: Accounting for motional effects
-
J.-N. Dumez C. J. Pickard Calculation of NMR chemical shifts in organic solids: Accounting for motional effects J. Chem. Phys. 2009 130 104701 104708
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 104701-104708
-
-
Dumez, J.-N.1
Pickard, C.J.2
-
144
-
-
55549119626
-
Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles
-
J. Schmidt J. Hutter H.-W. Spiess D. Sebastiani Beyond Isotropic Tumbling Models: Nuclear Spin Relaxation in Liquids from First Principles ChemPhysChem 2008 9 2313 2316
-
(2008)
ChemPhysChem
, vol.9
, pp. 2313-2316
-
-
Schmidt, J.1
Hutter, J.2
Spiess, H.-W.3
Sebastiani, D.4
-
148
-
-
0008329227
-
The structure of vitreous and liquid boron oxide
-
J. Krogh-Moe The structure of vitreous and liquid boron oxide J. Non-Cryst. Solids 1969 1 269 284
-
(1969)
J. Non-Cryst. Solids
, vol.1
, pp. 269-284
-
-
Krogh-Moe, J.1
-
150
-
-
0000079628
-
Nuclear quadrupole resonance of boron in borate glasses
-
S. J. Gravina P. J. Bray Nuclear quadrupole resonance of boron in borate glasses J. Magn. Reson. 1990 89 515 521
-
(1990)
J. Magn. Reson.
, vol.89
, pp. 515-521
-
-
Gravina, S.J.1
Bray, P.J.2
-
152
-
-
0028391879
-
Multiple boron sites in borate glass detected with dynamic angle spinning nuclear magnetic resonance
-
R. E. Youngman J. W. Zwanziger Multiple boron sites in borate glass detected with dynamic angle spinning nuclear magnetic resonance J. Non-Cryst. Solids 1994 168 293 297
-
(1994)
J. Non-Cryst. Solids
, vol.168
, pp. 293-297
-
-
Youngman, R.E.1
Zwanziger, J.W.2
-
154
-
-
10444263788
-
The NMR response of boroxol rings: A density functional theory study
-
J. W. Zwanziger The NMR response of boroxol rings: a density functional theory study Solid State Nucl. Magn. Reson. 2005 27 5 9
-
(2005)
Solid State Nucl. Magn. Reson.
, vol.27
, pp. 5-9
-
-
Zwanziger, J.W.1
-
155
-
-
0642305098
-
Fraction of boroxol rings in vitreous boron trioxide
-
J. Swenzon L. Borjesson Fraction of boroxol rings in vitreous boron trioxide Phys. Rev. B: Condens. Matter 1997 55 11138 11143
-
(1997)
Phys. Rev. B: Condens. Matter
, vol.55
, pp. 11138-11143
-
-
Swenzon, J.1
Borjesson, L.2
-
158
-
-
27144556990
-
Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Ramana and NMR spectra
-
P. Umari A. Pasquarello Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Ramana and NMR spectra Phys. Rev. Lett. 2005 95 137401
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 137401
-
-
Umari, P.1
Pasquarello, A.2
-
159
-
-
33646813307
-
Comment on «fraction of boroxol rings in vitreous boron oxide from first-principles analysis of Raman and NMR spectra»-Umari and Pasquarello reply
-
P. Umari A. Pasquarello Comment on «fraction of boroxol rings in vitreous boron oxide from first-principles analysis of Raman and NMR spectra»-Umari and Pasquarello reply Phys. Rev. Lett. 2006 96 199702
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 199702
-
-
Umari, P.1
Pasquarello, A.2
-
161
-
-
33746498986
-
Oxygen Sites and Network Coordination in Sodium Germanate Glasses and Crystals: High-Resolution Oxygen-17 and Sodium-23 NMR
-
L. S. Du J. F. Stebbins Oxygen Sites and Network Coordination in Sodium Germanate Glasses and Crystals: High-Resolution Oxygen-17 and Sodium-23 NMR J. Phys. Chem. B 2006 110 12427 12437
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 12427-12437
-
-
Du, L.S.1
Stebbins, J.F.2
-
162
-
-
33745015954
-
Glass Fragility and Atomic Ordering on the Intermediate and Extended Range
-
P. S. Salmon A. C. Barnes R. A. Martin G. J. Cuello Glass Fragility and Atomic Ordering on the Intermediate and Extended Range Phys. Rev. Lett. 2006 96 235502
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 235502
-
-
Salmon, P.S.1
Barnes, A.C.2
Martin, R.A.3
Cuello, G.J.4
-
164
-
-
27144456131
-
Medium-Range Structural Properties of Vitreous Germania Obtained through First-Principles Analysis of Vibrational Spectra
-
L. Giacomazzi P. Umari A. Pasquarello Medium-Range Structural Properties of Vitreous Germania Obtained through First-Principles Analysis of Vibrational Spectra Phys. Rev. Lett. 2005 95 075505
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 075505
-
-
Giacomazzi, L.1
Umari, P.2
Pasquarello, A.3
-
165
-
-
0032511881
-
Generalized syntheses of large-pore mesoporous metal oxides with semicrystalline frameworks
-
P. Yang D. Zhao D. I. Margolese B. F. Chmelka G. D. Stucky Generalized syntheses of large-pore mesoporous metal oxides with semicrystalline frameworks Nature 1998 396 152 155
-
(1998)
Nature
, vol.396
, pp. 152-155
-
-
Yang, P.1
Zhao, D.2
Margolese, D.I.3
Chmelka, B.F.4
Stucky, G.D.5
-
170
-
-
79960985657
-
Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations
-
R. Lizárraga E. Holmström S. C. Parker C. Arrouvel Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2011 83 094201
-
(2011)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.83
, pp. 094201
-
-
Lizárraga, R.1
Holmström, E.2
Parker, S.C.3
Arrouvel, C.4
-
173
-
-
0042567528
-
17O MAS and 3QMAS NMR on calcium aluminate and low-silica ca-aluminosilicate glasses
-
17O MAS and 3QMAS NMR on calcium aluminate and low-silica ca-aluminosilicate glasses Am. Mineral. 2003 88 949 954
-
(2003)
Am. Mineral.
, vol.88
, pp. 949-954
-
-
Allwardt, J.R.1
Lee, S.K.2
Stebbins, J.F.3
-
175
-
-
75049083768
-
Structural properties of lithium and sodium tetrasilicate glasses: Molecular dynamics simulations versus NMR experimental and first-principles data
-
S. Ispas T. Charpentier F. Mauri D. R. Neuville Structural properties of lithium and sodium tetrasilicate glasses: Molecular dynamics simulations versus NMR experimental and first-principles data Solid State Sci. 2010 12 183 192
-
(2010)
Solid State Sci.
, vol.12
, pp. 183-192
-
-
Ispas, S.1
Charpentier, T.2
Mauri, F.3
Neuville, D.R.4
-
179
-
-
0001871132
-
29Si NMR chemical shifts in silicate and aluminosilicates
-
29Si NMR chemical shifts in silicate and aluminosilicates Chem. Phys. Lett. 1985 114 28 30
-
(1985)
Chem. Phys. Lett.
, vol.114
, pp. 28-30
-
-
Radeglia, R.1
Engelhardt, G.2
-
181
-
-
0022699205
-
29Si MAS NMR studies of the spin lattice relaxation time and bond angle distribution in vitreous silica
-
29Si MAS NMR studies of the spin lattice relaxation time and bond angle distribution in vitreous silica Philos. Mag. B 1986 53 81 87
-
(1986)
Philos. Mag. B
, vol.53
, pp. 81-87
-
-
Gladden, J.F.1
Carpenter, T.A.2
Elliot, S.R.3
-
187
-
-
52949142706
-
43Ca NMR approach
-
43Ca NMR approach Chem. Phys. Lett. 2008 464 42 48
-
(2008)
Chem. Phys. Lett.
, vol.464
, pp. 42-48
-
-
Gervais, C.1
Laurencin, D.2
Wong, A.3
Pourpoint, F.4
Labram, J.5
Woodward, B.6
Howes, A.P.7
Pike, K.J.8
Dupree, R.9
Mauri, F.10
Bonhomme, C.11
Smith, M.E.12
-
190
-
-
84881415671
-
43Ca solid state NMR spectroscopy as a probe of local structure in inorganic and molecular materials
-
43Ca solid state NMR spectroscopy as a probe of local structure in inorganic and molecular materials Prog. Nucl. Mag. Res. Spectrosc. 2012
-
Prog. Nucl. Mag. Res. Spectrosc.
, pp. 2012
-
-
Laurencin, D.1
Smith, M.E.2
-
191
-
-
0027559326
-
Molecular structure and nucleation in silicate glasses
-
E. Muller K. Heide E. D. Zanotto Molecular structure and nucleation in silicate glasses J. Non-Cryst. Solids 1993 155 56 66
-
(1993)
J. Non-Cryst. Solids
, vol.155
, pp. 56-66
-
-
Muller, E.1
Heide, K.2
Zanotto, E.D.3
-
193
-
-
0030687867
-
NMR evidence for excess non-bridging oxygen in an aluminosilicate glass
-
J. F. Stebbins Z. Xu NMR evidence for excess non-bridging oxygen in an aluminosilicate glass Nature 1997 390 60 62
-
(1997)
Nature
, vol.390
, pp. 60-62
-
-
Stebbins, J.F.1
Xu, Z.2
-
197
-
-
0006303485
-
-
in, eds. R. T. Cygan and J. D. Kubicki, Mineralogical Soc. Amer., Chantilly, VA, USA, 437-458
-
J. A. Tossell, in Molecular modelling theory: applications in the Geosciences, eds., R. T. Cygan and J. D. Kubicki, Mineralogical Soc. Amer., Chantilly, VA, USA, 2001, vol. 42, pp. 437-458
-
(2001)
Molecular Modelling Theory: Applications in the Geosciences
, vol.42
-
-
Tossell, J.A.1
-
198
-
-
17044367011
-
Explaining the Effects of T-O-T Bond Angles on NMR Chemical Shift in Aluminosilicates: A Natural Bonding Orbital (NBO) and Natural Chemical Shielding (NCS) Analysis
-
Y. Liu H. Nekvasil J. A. Tossell Explaining the Effects of T-O-T Bond Angles on NMR Chemical Shift in Aluminosilicates: A Natural Bonding Orbital (NBO) and Natural Chemical Shielding (NCS) Analysis J. Phys. Chem. A 2005 109 3060 3066
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 3060-3066
-
-
Liu, Y.1
Nekvasil, H.2
Tossell, J.A.3
-
200
-
-
0035093572
-
Gene-expression profiling of human osteoblasts following treatment with ionic products of Bioglass 45S5 dissolution
-
I. D. Xynos A. J. Edgar L. D. Buttery L. L. Hench J. M. Polak Gene-expression profiling of human osteoblasts following treatment with ionic products of Bioglass 45S5 dissolution J. Biomed. Mater. Res. 2001 55 151 157
-
(2001)
J. Biomed. Mater. Res.
, vol.55
, pp. 151-157
-
-
Xynos, I.D.1
Edgar, A.J.2
Buttery, L.D.3
Hench, L.L.4
Polak, J.M.5
-
201
-
-
38049184675
-
A Neutron and X-Ray Diffraction Study of Bioglas® with Reverse Monte. Carlo Modelling
-
V. FitzGerald D. M. Pickup H. D. C. Greenspan G. Sarkar J. J. Fitzgerald K. M. Wetherall R. B. Moss J. R. Jones R. J. Newport A Neutron and X-Ray Diffraction Study of Bioglas® with Reverse Monte. Carlo Modelling Adv. Funct. Mater. 2007 17 3746 3753
-
(2007)
Adv. Funct. Mater.
, vol.17
, pp. 3746-3753
-
-
Fitzgerald, V.1
Pickup, D.M.2
Greenspan, H.D.C.3
Sarkar, G.4
Fitzgerald, J.J.5
Wetherall, K.M.6
Moss, R.B.7
Jones, J.R.8
Newport, R.J.9
-
204
-
-
0000539217
-
NMR investigation of the structure of some bioactive and related glasses
-
M. W. G. Lockyer D. Holland R. Dupree NMR investigation of the structure of some bioactive and related glasses J. Non-Cryst. Solids 1995 188 207 219
-
(1995)
J. Non-Cryst. Solids
, vol.188
, pp. 207-219
-
-
Lockyer, M.W.G.1
Holland, D.2
Dupree, R.3
-
205
-
-
37049020708
-
Study of the alkaline environment in mixed alkali compositions by multiple-quantum magic angle nuclear magnetic resonance (MQMAS NMR)
-
A. Angelopoulou V. Montouillout D. Massiot G. Kordas Study of the alkaline environment in mixed alkali compositions by multiple-quantum magic angle nuclear magnetic resonance (MQMAS NMR) J. Non-Cryst. Solids 2008 354 333 340
-
(2008)
J. Non-Cryst. Solids
, vol.354
, pp. 333-340
-
-
Angelopoulou, A.1
Montouillout, V.2
Massiot, D.3
Kordas, G.4
-
206
-
-
25844446501
-
5 based bioactive glasses. Part 1:Elasticity and structure
-
5 based bioactive glasses. Part 1:Elasticity and structure J. Non-Cryst. Solids 2005 351 3195 3203
-
(2005)
J. Non-Cryst. Solids
, vol.351
, pp. 3195-3203
-
-
Lin, C.C.1
Huang, L.C.2
Shen, P.3
-
207
-
-
37649019204
-
Structure and dynamics of bioactive phosphosilicate glasses and melts from ab initio molecular dynamics simulations
-
A. Tilocca Structure and dynamics of bioactive phosphosilicate glasses and melts from ab initio molecular dynamics simulations Phys. Rev. B: Condens. Matter Mater. Phys. 2007 76 224202 224213
-
(2007)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.76
, pp. 224202-224213
-
-
Tilocca, A.1
-
208
-
-
33846433161
-
The structure of bioactive silicate glasses: New insight from molecular dynamics simulations
-
A. Tilocca A. N. Cormack N. de Leeuw The structure of bioactive silicate glasses: New insight from molecular dynamics simulations Chem. Mater. 2007 19 95
-
(2007)
Chem. Mater.
, vol.19
, pp. 95
-
-
Tilocca, A.1
Cormack, A.N.2
De Leeuw, N.3
-
209
-
-
0036131753
-
Effects of Si speciation on the in vitro bioactivity of glasses
-
J. M. Oliveira R. N. Correia M. H. Fernandes Effects of Si speciation on the in vitro bioactivity of glasses Biomaterials 2002 23 371 379
-
(2002)
Biomaterials
, vol.23
, pp. 371-379
-
-
Oliveira, J.M.1
Correia, R.N.2
Fernandes, M.H.3
-
211
-
-
84864493045
-
87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses
-
87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses J. Am. Chem. Soc. 2012 134 12611 12628
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 12611-12628
-
-
Bonhomme, C.1
Gervais, C.2
Folliet, N.3
Pourpoint, F.4
Diogo, C.C.5
Lao, J.6
Jallot, E.7
Lacroix, J.8
Nedelec, J.M.9
Iuga, D.10
Hanna, J.V.11
Smith, M.E.12
Xiang, Y.13
Du, J.14
Laurencin, D.15
-
212
-
-
0021757971
-
29Si magic angle spinning NMR on local silicon environments in amorphous and crystalline lithium silicates
-
29Si magic angle spinning NMR on local silicon environments in amorphous and crystalline lithium silicates J. Am. Chem. Soc. 1984 106 4396 4402
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 4396-4402
-
-
Dejong, B.H.1
Schramm, C.M.2
Parziale, V.E.3
-
214
-
-
54549099045
-
Elucidation of the Structural role of Fluorine Potential Bioactive Glasses by Experimental and Computational Investigation
-
G. Lusvardi G. Malavasi M. Cortada L. Menabue M. C. Menziani A. Pedone U. Segre Elucidation of the Structural role of Fluorine Potential Bioactive Glasses by Experimental and Computational Investigation J. Phys. Chem. B 2008 112 12730 12739
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 12730-12739
-
-
Lusvardi, G.1
Malavasi, G.2
Cortada, M.3
Menabue, L.4
Menziani, M.C.5
Pedone, A.6
Segre, U.7
-
215
-
-
30844458347
-
SPINEVOLUTION: A powerful tool for the simulation of solid state and liquid state NMR experiments
-
M. Veshtort R. G. Griffin SPINEVOLUTION: A powerful tool for the simulation of solid state and liquid state NMR experiments J. Magn. Reson. 2006 178 248 282
-
(2006)
J. Magn. Reson.
, vol.178
, pp. 248-282
-
-
Veshtort, M.1
Griffin, R.G.2
-
217
-
-
65549094522
-
New strontium-based bioactive glasses: Physicochemical reactivity and delivering capability of biologically active dissolution products
-
J. Lao J. M. Nedelec E. Jallot New strontium-based bioactive glasses: physicochemical reactivity and delivering capability of biologically active dissolution products J. Mater. Chem. 2009 19 2940 2949
-
(2009)
J. Mater. Chem.
, vol.19
, pp. 2940-2949
-
-
Lao, J.1
Nedelec, J.M.2
Jallot, E.3
-
218
-
-
0034474782
-
Borosilicate glasses for nuclear waste imobilisation
-
M. J. Plodinec Borosilicate glasses for nuclear waste imobilisation Glass Technol. 2000 41 186 192
-
(2000)
Glass Technol.
, vol.41
, pp. 186-192
-
-
Plodinec, M.J.1
-
220
-
-
0035448893
-
Long-term alteration mechanisms in water for SON68 radioactive borosilicate glass
-
T. Advocat P. Jollivet J. L. Crovisier M. D. Nero Long-term alteration mechanisms in water for SON68 radioactive borosilicate glass J. Nucl. Mater. 2001 298 55 62
-
(2001)
J. Nucl. Mater.
, vol.298
, pp. 55-62
-
-
Advocat, T.1
Jollivet, P.2
Crovisier, J.L.3
Nero, M.D.4
-
222
-
-
0032674476
-
17O NMR studies of borate, borosilicate and boroaluminate glasses
-
17O NMR studies of borate, borosilicate and boroaluminate glasses J. Am. Ceram. Soc. 1999 82 1680 1684
-
(1999)
J. Am. Ceram. Soc.
, vol.82
, pp. 1680-1684
-
-
Wang, S.1
Stebbins, J.F.2
-
223
-
-
0343081483
-
Structural groups and their mixing in borosilicate glasses of various compositions-an NMR study
-
R. Martens W. Müller-Warmuth Structural groups and their mixing in borosilicate glasses of various compositions-an NMR study J. Non-Cryst. Solids 2000 265 167 175
-
(2000)
J. Non-Cryst. Solids
, vol.265
, pp. 167-175
-
-
Martens, R.1
Müller-Warmuth, W.2
-
226
-
-
69249221312
-
11B double rotation (DOR) NMR spectroscopy
-
11B double rotation (DOR) NMR spectroscopy J. Solid State Chem. 2009 182 2402 2408
-
(2009)
J. Solid State Chem.
, vol.182
, pp. 2402-2408
-
-
Hung, I.1
Howes, A.P.2
Parkinson, B.G.3
Anupold, T.4
Samoson, A.5
Brown, S.P.6
Harrison, P.F.7
Holland, D.8
Dupree, R.9
-
228
-
-
2342488682
-
Application of the through-bond correlation NMR experiment to the characterization of crystalline and disordered phosphates
-
F. Fayon I. J. King R. K. Harris J. S. O. Evans D. Massiot Application of the through-bond correlation NMR experiment to the characterization of crystalline and disordered phosphates C. R. Chim. 2004 7 351 361
-
(2004)
C. R. Chim.
, vol.7
, pp. 351-361
-
-
Fayon, F.1
King, I.J.2
Harris, R.K.3
Evans, J.S.O.4
Massiot, D.5
-
229
-
-
77955849570
-
Recent technique developments and applications of solid state NMR in characterising inorganic materials
-
J. V. Hanna M. E. Smith Recent technique developments and applications of solid state NMR in characterising inorganic materials Solid State Nucl. Magn. Reson. 2010 38 1 18
-
(2010)
Solid State Nucl. Magn. Reson.
, vol.38
, pp. 1-18
-
-
Hanna, J.V.1
Smith, M.E.2
-
230
-
-
27944480762
-
Phase identification and quantification in a devitrified glass using homo- and heteronuclear solid-state NMR
-
G. Tricot L. Delevoye G. Palavit L. Montagne Phase identification and quantification in a devitrified glass using homo- and heteronuclear solid-state NMR Chem. Commun. 2005 42 5289 5291
-
(2005)
Chem. Commun.
, Issue.42
, pp. 5289-5291
-
-
Tricot, G.1
Delevoye, L.2
Palavit, G.3
Montagne, L.4
-
231
-
-
80455177200
-
Revisiting the 'mixed glass former effect' in ultra-fast quenched borophosphate glasses by advanced 1D/2D solid state NMR
-
B. Raguenet G. Tricot G. R. Silly M. A. Pradel Revisiting the 'mixed glass former effect' in ultra-fast quenched borophosphate glasses by advanced 1D/2D solid state NMR J. Mater. Chem. 2011 21 17693 17704
-
(2011)
J. Mater. Chem.
, vol.21
, pp. 17693-17704
-
-
Raguenet, B.1
Tricot, G.2
Silly, G.R.3
Pradel, M.A.4
-
232
-
-
71049174050
-
Structural Similarity on Multiple Length Scales and its Relation to Devitrification Mechanims: A Soldi-State NMR Study of Alkali Diborate Glasses and Crystals
-
B. Chen U. Werner-Zwanziger M. L. F. Nasciemento L. Ghussn E. D. Zanotto J. W. Zwanziger Structural Similarity on Multiple Length Scales and its Relation to Devitrification Mechanims: A Soldi-State NMR Study of Alkali Diborate Glasses and Crystals J. Phys. Chem. C 2009 113 20725 20732
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 20725-20732
-
-
Chen, B.1
Werner-Zwanziger, U.2
Nasciemento, M.L.F.3
Ghussn, L.4
Zanotto, E.D.5
Zwanziger, J.W.6
-
233
-
-
79954416289
-
Challenges in numerical simulations of solid-state NMR experiments: Spin exchange pulse sequences
-
T. Vosegaard Challenges in numerical simulations of solid-state NMR experiments: spin exchange pulse sequences Solid State Nucl. Magn. Reson. 2010 38 77 83
-
(2010)
Solid State Nucl. Magn. Reson.
, vol.38
, pp. 77-83
-
-
Vosegaard, T.1
-
235
-
-
77950345081
-
Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case
-
P. Cimino A. Pedone E. Stendardo V. Barone Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case Phys. Chem. Chem. Phys. 2010 12 3741 3746
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 3741-3746
-
-
Cimino, P.1
Pedone, A.2
Stendardo, E.3
Barone, V.4
-
236
-
-
78649639754
-
An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution
-
V. Barone P. Cimino A. Pedone An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution Magn. Reson. Chem. 2010 48 S11 S22
-
(2010)
Magn. Reson. Chem.
, vol.48
-
-
Barone, V.1
Cimino, P.2
Pedone, A.3
-
237
-
-
84961986783
-
Extension of the AMBER force-field for the study of large nitroxides in condensed phases: An ab initio parameterization
-
E. Stendardo A. Pedone P. Cimino M. C. Menziani M. Crescenzi V. Barone Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization Phys. Chem. Chem. Phys. 2010 12 11697 11709
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 11697-11709
-
-
Stendardo, E.1
Pedone, A.2
Cimino, P.3
Menziani, M.C.4
Crescenzi, M.5
Barone, V.6
-
238
-
-
84856505931
-
Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field
-
J. T. Nielsen H. R. Eghbalnia N. C. Nielsen Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field Prog. Nucl. Magn. Reson. Spectrosc. 2012 60 1 28
-
(2012)
Prog. Nucl. Magn. Reson. Spectrosc.
, vol.60
, pp. 1-28
-
-
Nielsen, J.T.1
Eghbalnia, H.R.2
Nielsen, N.C.3
-
239
-
-
33746799800
-
17O NMR results and quantum chemical molecular orbital calculations
-
17O NMR results and quantum chemical molecular orbital calculations Geochim. Cosmochim. Acta 2006 70 4275
-
(2006)
Geochim. Cosmochim. Acta
, vol.70
, pp. 4275
-
-
Lee, S.K.1
Stebbins, J.F.2
|