-
2
-
-
33845281556
-
-
JACSAT 0002-7863 10.1021/ja00238a007
-
M. Schindler, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00238a007 109, 1020 (1987).
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 1020
-
-
Schindler, M.1
-
3
-
-
0033420640
-
-
CMPHC2 0301-0104 10.1016/S0301-0104(99)00253-0
-
B. Bureau, G. Silly, J. Y. Buzaré, and J. Emery, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(99)00253-0 249, 89 (1999).
-
(1999)
Chem. Phys.
, vol.249
, pp. 89
-
-
Bureau, B.1
Silly, G.2
Buzaré, J.Y.3
Emery, J.4
-
4
-
-
16544395669
-
-
INOCAJ 0020-1669 10.1021/ic049956r
-
M. Body, G. Silly, C. Legein, and J.-Y. Buzaré, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic049956r 43, 2474 (2004).
-
(2004)
Inorg. Chem.
, vol.43
, pp. 2474
-
-
Body, M.1
Silly, G.2
Legein, C.3
Buzaré, J.-Y.4
-
5
-
-
29144499064
-
5 by coupling powder XRD, NMR, EPR and spectroscopic parameter calculations
-
DOI 10.1016/j.jssc.2005.09.021, PII S0022459605004184
-
M. Body, G. Silly, C. Legein, J.-Y. Buzaré, F. Calvayrac, and P. Blaha, J. Solid State Chem. JSSCBI 0022-4596 10.1016/j.jssc.2005.09.021 178, 3655 (2005). (Pubitemid 41802335)
-
(2005)
Journal of Solid State Chemistry
, vol.178
, Issue.12
, pp. 3655-3661
-
-
Body, M.1
Silly, G.2
Legein, C.3
Buzare, J.-Y.4
Calvayrac, F.5
Blaha, P.6
-
6
-
-
33846126875
-
-
INOCAJ 0020-1669 10.1021/ic061348j
-
C. Martineau, M. Body, C. Legein, G. Silly, J.-Y. Buzaré, and F. Fayon, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic061348j 45, 10215 (2006).
-
(2006)
Inorg. Chem.
, vol.45
, pp. 10215
-
-
Martineau, C.1
Body, M.2
Legein, C.3
Silly, G.4
Buzaré, J.-Y.5
Fayon, F.6
-
7
-
-
33846475572
-
-
INOCAJ 0020-1669 10.1021/ic061339a
-
C. Legein, F. Fayon, C. Martineau, M. Body, J.-Y. Buzaré, D. Massiot, E. Durand, A. Tressaud, A. Demourgues, O. Péron, and B. Boulard, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic061339a 45, 10636 (2006).
-
(2006)
Inorg. Chem.
, vol.45
, pp. 10636
-
-
Legein, C.1
Fayon, F.2
Martineau, C.3
Body, M.4
Buzaré, J.-Y.5
Massiot, D.6
Durand, E.7
Tressaud, A.8
Demourgues, A.9
Péron, O.10
Boulard, B.11
-
9
-
-
57449085750
-
-
JPCBFK 1520-6106 10.1021/jp805676q
-
P. d'Antuono, E. Botek, B. Champagne, J. Wieme, M.-F. Reyniers, G. B. Marin, P. J. Adriaensens, and J. M. Gelan, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp805676q 112, 14804 (2008).
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 14804
-
-
D'Antuono, P.1
Botek, E.2
Champagne, B.3
Wieme, J.4
Reyniers, M.-F.5
Marin, G.B.6
Adriaensens, P.J.7
Gelan, J.M.8
-
10
-
-
60049096552
-
-
PPCPFQ 1463-9076 10.1039/b812091a
-
C. Martineau, C. Legein, J.-Y. Buzaré, and F. Fayon, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b812091a 11, 950 (2009).
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 950
-
-
Martineau, C.1
Legein, C.2
Buzaré, J.-Y.3
Fayon, F.4
-
11
-
-
34347205188
-
-
PPCPFQ 1463-9076 10.1039/b701291h
-
A. J. Robbins, W. T. K. Ng, D. Jochym, T. W. Keal, S. J. Clark, D. J. Tozer, and P. Hodgkinson, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b701291h 9, 2389 (2007).
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 2389
-
-
Robbins, A.J.1
Ng, W.T.K.2
Jochym, D.3
Keal, T.W.4
Clark, S.J.5
Tozer, D.J.6
Hodgkinson, P.7
-
12
-
-
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
-
DOI 10.1021/ja0490830
-
M. Profeta, M. Benoit, F. Mauri, and C. J. Pickard, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0490830 126, 12628 (2004). (Pubitemid 39304942)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.39
, pp. 12628-12635
-
-
Profeta, M.1
Benoit, M.2
Mauri, F.3
Pickard, C.J.4
-
14
-
-
77950187961
-
-
JMARF3 1090-7807 10.1016/j.jmr.2010.01.004
-
D. S. Middlemiss, F. Blanc, C. J. Pickard, and C. P. Grey, J. Magn. Reson. JMARF3 1090-7807 10.1016/j.jmr.2010.01.004 204, 1 (2010).
-
(2010)
J. Magn. Reson.
, vol.204
, pp. 1
-
-
Middlemiss, D.S.1
Blanc, F.2
Pickard, C.J.3
Grey, C.P.4
-
15
-
-
80054023810
-
-
PPCPFQ 1463-9076 10.1039/c1cp21253b
-
A. Sadoc, M. Body, C. Legein, M. Biswal, F. Fayon, X. Rocquefelte, and F. Boucher, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/c1cp21253b 13, 18539 (2011).
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 18539
-
-
Sadoc, A.1
Body, M.2
Legein, C.3
Biswal, M.4
Fayon, F.5
Rocquefelte, X.6
Boucher, F.7
-
16
-
-
77957836389
-
-
JPCAFH 1089-5639 10.1021/jp108237x
-
C. M. Widdifield and D. L. Bryce, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp108237x 114, 10810 (2010).
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 10810
-
-
Widdifield, C.M.1
Bryce, D.L.2
-
17
-
-
77956513199
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.020202
-
M. Kibalchenko, J. R. Yates, C. Massobrio, and A. Pasquarello, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.020202 82, 020202 (R) (2010).
-
(2010)
Phys. Rev. B
, vol.82
, pp. 020202
-
-
Kibalchenko, M.1
Yates, J.R.2
Massobrio, C.3
Pasquarello, A.4
-
18
-
-
77249173803
-
-
JPCAFH 1089-5639 10.1021/jp909106j
-
C. M. Widdifield and D. L. Bryce, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp909106j 114, 2102 (2010).
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 2102
-
-
Widdifield, C.M.1
Bryce, D.L.2
-
19
-
-
84864493045
-
-
JACSAT 0002-7863 10.1021/ja303505g
-
C. Bonhomme, C. Gervais, N. Folliet, F. Pourpoint, C. Coelho Diogo, J. Lao, E. Jallot, J. Lacroix, J.-M. Nedelec, D. Iuga, J. V. Hanna, M. E. Smith, Y. Xiang, J. Du, and D. Laurencin, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja303505g 134, 12611 (2012).
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 12611
-
-
Bonhomme, C.1
Gervais, C.2
Folliet, N.3
Pourpoint, F.4
Coelho Diogo, 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
-
24
-
-
0035868721
-
A new ab-initio approach for NMR chemical shifts in periodic systems
-
DOI 10.1021/jp002807j
-
D. Sebastiani and M. Parrinello, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp002807j 105, 1951 (2001). (Pubitemid 32259487)
-
(2001)
Journal of Physical Chemistry A
, vol.105
, Issue.10
, pp. 1951-1958
-
-
Sebastiani, D.1
Parrinello, M.2
-
25
-
-
0034900588
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.63.245101
-
C. J. Pickard and F. Mauri, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.63.245101 63, 245101 (2001).
-
(2001)
Phys. Rev. B
, vol.63
, pp. 245101
-
-
Pickard, C.J.1
Mauri, F.2
-
26
-
-
70349267793
-
-
JCPSA6 0021-9606 10.1063/1.3216028
-
T. Thonhauser, D. Ceresoli, A. A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3216028 131, 101101 (2009).
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 101101
-
-
Thonhauser, T.1
Ceresoli, D.2
Mostofi, A.A.3
Marzari, N.4
Resta, R.5
Vanderbilt, D.6
-
28
-
-
10644250257
-
-
PHRVAO 0031-899X 10.1103/PhysRev.136.B864
-
P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
-
(1964)
Phys. Rev.
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
29
-
-
0042113153
-
-
10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. 10.1103/PhysRev.140.A1133 140, A1133 (1965).
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
30
-
-
34347399805
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.76.024401
-
J. R. Yates, C. J. Pickard, and F. Mauri, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.024401 76, 024401 (2007).
-
(2007)
Phys. Rev. B
, vol.76
, pp. 024401
-
-
Yates, J.R.1
Pickard, C.J.2
Mauri, F.3
-
32
-
-
0003417617
-
-
Vienna University of Technology, Vienna
-
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Vienna, 2001).
-
(2001)
WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties
-
-
Blaha, P.1
Schwarz, K.2
Madsen, G.K.H.3
Kvasnicka, D.4
Luitz, J.5
-
33
-
-
84856463815
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.035132
-
R. Laskowski and P. Blaha, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.035132 85, 035132 (2012).
-
(2012)
Phys. Rev. B
, vol.85
, pp. 035132
-
-
Laskowski, R.1
Blaha, P.2
-
34
-
-
0141948963
-
-
JPSOAW 0022-3719 10.1088/0022-3719/10/16/019
-
D. D. Koelling and B. N. Harmon, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/10/16/019 10, 3107 (1977).
-
(1977)
J. Phys. C
, vol.10
, pp. 3107
-
-
Koelling, D.D.1
Harmon, B.N.2
-
36
-
-
33748605297
-
-
JPCHAX 0022-3654 10.1021/jp9622694
-
T. J. Bastow, P. J. Dirken, M. E. Smith, and H. J. Whitfield, J. Phys. Chem. JPCHAX 0022-3654 10.1021/jp9622694 100, 18539 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 18539
-
-
Bastow, T.J.1
Dirken, P.J.2
Smith, M.E.3
Whitfield, H.J.4
-
37
-
-
84863333917
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.245117
-
R. Laskowski and P. Blaha, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.245117 85, 245117 (2012).
-
(2012)
Phys. Rev. B
, vol.85
, pp. 245117
-
-
Laskowski, R.1
Blaha, P.2
-
38
-
-
0001075886
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.48.16929
-
V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.48.16929 48, 16929 (1993).
-
(1993)
Phys. Rev. B
, vol.48
, pp. 16929
-
-
Anisimov, V.I.1
Solovyev, I.V.2
Korotin, M.A.3
Czyzyk, M.T.4
Sawatzky, G.A.5
-
39
-
-
79961203942
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.235118
-
F. Tran and P. Blaha, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83. 235118 83, 235118 (2011).
-
(2011)
Phys. Rev. B
, vol.83
, pp. 235118
-
-
Tran, F.1
Blaha, P.2
-
40
-
-
84867288346
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.86.134406
-
F. Tran, D. Koller, and P. Blaha, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.134406 86, 134406 (2012).
-
(2012)
Phys. Rev. B
, vol.86
, pp. 134406
-
-
Tran, F.1
Koller, D.2
Blaha, P.3
-
42
-
-
84863334011
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.245124
-
M. Betzinger, C. Friedrich, A. Görling, and S. Blügel, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.245124 85, 245124 (2012).
-
(2012)
Phys. Rev. B
, vol.85
, pp. 245124
-
-
Betzinger, M.1
Friedrich, C.2
Görling, A.3
Blügel, S.4
-
43
-
-
33745137071
-
A simple effective potential for exchange
-
DOI 10.1063/1.2213970
-
A. D. Becke and E. R. Johnson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2213970 124, 221101 (2006). (Pubitemid 43893829)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.22
, pp. 221101
-
-
Becke, A.D.1
Johnson, E.R.2
-
45
-
-
0025284309
-
Accurate determination of NMR chemical shifts in alkali halides and their correlation with structural factors
-
DOI 10.1246/bcsj.63.913
-
S. Hayashi and K. Hayamizu, Bull. Chem. Soc. Jpn. 10.1246/bcsj.63.913 63, 913 (1990). (Pubitemid 20185415)
-
(1990)
Bulletin of the Chemical Society of Japan
, vol.63
, Issue.3
, pp. 913-919
-
-
Hayashi, S.1
Hayamizu, K.2
-
46
-
-
84878553676
-
-
http://icsd.fiz-karlsruhe.de/icsd/.
-
-
-
-
47
-
-
0035961595
-
2Cl
-
DOI 10.1021/ja0032374
-
P. J. Chupas, M. F. Ciraolo, J. C. Hanson, and C. P. Grey, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja0032374 123, 1694 (2001). (Pubitemid 32179418)
-
(2001)
Journal of the American Chemical Society
, vol.123
, Issue.8
, pp. 1694-1702
-
-
Chupas, P.J.1
Ciraolo, M.F.2
Hanson, J.C.3
Grey, C.P.4
-
49
-
-
0037438416
-
2: Assignment of the zeolite ferrierite spectrum
-
DOI 10.1021/ja027124r
-
M. Profeta, F. Mauri, and C. J. Pickard, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja027124r 125, 541 (2003). (Pubitemid 36077877)
-
(2003)
Journal of the American Chemical Society
, vol.125
, Issue.2
, pp. 541-548
-
-
Profeta, M.1
Mauri, F.2
Pickard, C.J.3
-
52
-
-
11044234287
-
35Cl MAS-NMR study
-
DOI 10.1016/j.gca.2004.07.017, PII S0016703704005721, Structure and Properties of Siliate Melts and Fluids
-
T. O. Sandland, L.-S. Du, J. F. Stebbins, and J. D. Webster, Geochim. Cosmochim. Acta GCACAK 0016-7037 10.1016/j.gca.2004.07.017 68, 5059 (2004). (Pubitemid 40046694)
-
(2004)
Geochimica et Cosmochimica Acta
, vol.68
, Issue.24
, pp. 5059-5069
-
-
Sandland, T.O.1
Du, L.-S.2
Stebbins, J.F.3
Webster, J.D.4
-
54
-
-
0002820175
-
-
JUPSAU 0031-9015 10.1143/JPSJ.10.85
-
T. Kanda, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.10.85 10, 85 (1955).
-
(1955)
J. Phys. Soc. Jpn.
, vol.10
, pp. 85
-
-
Kanda, T.1
-
55
-
-
66649086821
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.226401
-
F. Tran and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.226401 102, 226401 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 226401
-
-
Tran, F.1
Blaha, P.2
-
56
-
-
11944262223
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.75.3545
-
P. Dufek, P. Blaha, and K. Schwarz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.3545 75, 3545 (1995).
-
(1995)
Phys. Rev. Lett.
, vol.75
, pp. 3545
-
-
Dufek, P.1
Blaha, P.2
Schwarz, K.3
|