SCOPUS 정보 검색 플랫폼

Magnetic Resonance in Chemistry

Volumn 48, Issue SUPPL. 1, 2010, Pages

Prediction of NMR J-coupling in solids with the planewave pseudopotential approach

(1) Yates, Jonathan R a

a UNIVERSITY OF OXFORD (United Kingdom)

Author keywords

DFT; GIPAW; J coupling; planewave pseudopotential; solid state NMR

Indexed keywords

CRYSTAL ORIENTATION; LIGHT POLARIZATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

DENSITY-FUNCTIONAL-THEORY; DFT; GIPAW; J COUPLING; PLANE WAVE; PLANEWAVE PSEUDOPOTENTIAL; PSEUDOPOTENTIAL APPROACH; PSEUDOPOTENTIALS; SOLID MATERIAL; SOLID STATE NMR;

DENSITY FUNCTIONAL THEORY;

EID: 78649649145 PISSN: 07491581 EISSN: 1097458X Source Type: Journal
DOI: 10.1002/mrc.2646 Document Type: Review

Times cited : (20)

References (40)

1
- 77649233022
- D. Massiot, F. Fayon, M. Deschamps, S. Cadars, P. Florian, V. Montouillout, N. Pellerin, J. Hiet, A. Rakhmatullin, C. Bessada, Compt. Rend. Chim. 2010, 13, 117.
- (2010) Compt. Rend. Chim. , vol.13 , pp. 117
- Massiot, D.¹ Fayon, F.² Deschamps, M.³ Cadars, S.⁴ Florian, P.⁵ Montouillout, V.⁶ Pellerin, N.⁷ Hiet, J.⁸ Rakhmatullin, A.⁹ Bessada, C.¹⁰

2
- 33847762907
- C. Coelho, T. Azaïs, L. Bonhomme-Coury, G. Laurent, C. Bonhomme, Inorg. Chem. 2007, 46, 1379.
- (2007) Inorg. Chem. , vol.46 , pp. 1379
- Coelho, C.¹ Azaïs, T.² Bonhomme-Coury, L.³ Laurent, G.⁴ Bonhomme, C.⁵

3
- 69049105390
- P. Guerry, M. E. Smith, S. P. Brown, J. Am. Chem. Soc. 2009, 131, 11861.
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 11861
- Guerry, P.¹ Smith, M.E.² Brown, S.P.³

4
- 65249114270
- P. Florian, F. Fayon, D. Massiot, J. Phys. Chem. C 2009, 113, 2562.
- (2009) J. Phys. Chem. C , vol.113 , pp. 2562
- Florian, P.¹ Fayon, F.² Massiot, D.³

5
- 0025446594
- P. Blaha, K. Schwarz, P. Sorantin, S. Trickey, Comput. Phys. Commun. 1990, 59, 399.
- (1990) Comput. Phys. Commun. , vol.59 , pp. 399
- Blaha, P.¹ Schwarz, K.² Sorantin, P.³ Trickey, S.⁴

6
- 0000183287
- P. Blaha, P. Sorantin, C. Ambrosch, K. Schwarz, Hyperfine Interact. 1989, 51, 917.
- (1989) Hyperfine Interact. , vol.51 , pp. 917
- Blaha, P.¹ Sorantin, P.² Ambrosch, C.³ Schwarz, K.⁴

7
- 0034900588
- C. J. Pickard, F. Mauri, Phys. Rev. B 2001, 63, 245101.
- (2001) Phys. Rev. B , vol.63 , pp. 245101
- Pickard, C.J.¹ Mauri, F.²

8
- 36549061910
- S. A. Joyce, J. R. Yates, C. J. Pickard, F. Mauri, J. Chem. Phys. 2007, 127, 204107.
- (2007) J. Chem. Phys. , vol.127 , pp. 204107
- Joyce, S.A.¹ Yates, J.R.² Pickard, C.J.³ Mauri, F.⁴

9
- 52449105696
- S. A. Joyce, J. R. Yates, C. J. Pickard, S. P. Brown, J. Am. Chem. Soc. 2008, 130, 12663.
- (2008) J. Am. Chem. Soc. , vol.130 , pp. 12663
- Joyce, S.A.¹ Yates, J.R.² Pickard, C.J.³ Brown, S.P.⁴

10
- 67749122308
- I. Hung, A.-C. Uldry, J. Becker-Baldus, A. Webber, A. Wong, M. E. Smith, S. A. Joyce, J. R. Yates, C. J. Pickard, R. Dupree, S. P. Brown, J. Am. Chem. Soc. 2009, 131, 1820.
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 1820
- Hung, I.¹ Uldry, A.-C.² Becker-Baldus, J.³ Webber, A.⁴ Wong, A.⁵ Smith, M.E.⁶ Joyce, S.A.⁷ Yates, J.R.⁸ Pickard, C.J.⁹ Dupree, R.¹⁰ Brown, S.P.¹¹

11
- 78649655801
- (in press). DOI 10.1002/mrc.2635
- C. Bonhomme, C. Gervais, C. Coelho, F. Pourpoint, T. Azaïs, L. Bonhomme-Coury, F. Babonneau, G. Jacob, M. Ferrari, D. Canet, J. R. Yates, C. J. Pickard, S. A. Joyce, F. Mauri, D. Massiot, Magn. Reson. Chem. 2010, (in press). DOI 10.1002/mrc.2635.
- (2010) Magn. Reson. Chem.
- Bonhomme, C.¹ Gervais, C.² Coelho, C.³ Pourpoint, F.⁴ Azaïs, T.⁵ Bonhomme-Coury, L.⁶ Babonneau, F.⁷ Jacob, G.⁸ Ferrari, M.⁹ Canet, D.¹⁰ Yates, J.R.¹¹ Pickard, C.J.¹² Joyce, S.A.¹³ Mauri, F.¹⁴ Massiot, D.¹⁵

12
- 85164048438
- T. Helgaker, M. Jaszunski, K. Ruud, Chem. Rev. 1999, 99, 397.
- (1999) Chem. Rev. , vol.99 , pp. 397
- Helgaker, T.¹ Jaszunski, M.² Ruud, K.³

13
- 0037010532
- J. Vaara, J. Jokisaari, R. E. Wasylishen, D. L. Bryce, Prog. Nucl. Magn. Reson. Spectrosc. 2002, 41, 233.
- (2002) Prog. Nucl. Magn. Reson. Spectrosc. , vol.41 , pp. 233
- Vaara, J.¹ Jokisaari, J.² Wasylishen, R.E.³ Bryce, D.L.⁴

14
- 84962348964
- T. Helgaker, M. Jaszunski, M. Pecul, Prog. Nucl. Magn. Reson. Spectrosc. 2008, 53, 249.
- (2008) Prog. Nucl. Magn. Reson. Spectrosc. , vol.53 , pp. 249
- Helgaker, T.¹ Jaszunski, M.² Pecul, M.³

15
- 38849174827
- R. K. Harris, P. Hodgkinson, C. J. Pickard, J. R. Yates, V. Zorin, Magn. Reson. Chem. 2007, 45, S174.
- (2007) Magn. Reson. Chem. , vol.45 , pp. 174
- Harris, R.K.¹ Hodgkinson, P.² Pickard, C.J.³ Yates, J.R.⁴ Zorin, V.⁵

16
- 85122820098
- Computations of magnetic resonance parameters for crystalline systems: Principles
- (Eds: R. K. Harris, R. Wasylishen), John Wiley: Chichester, UK.
- J. R. Yates, C. J. Pickard, Computations of magnetic resonance parameters for crystalline systems: principles, Encyclopedia of Magnetic Resonance, (Eds:, R. K. Harris, R. Wasylishen,), John Wiley: Chichester, UK, 2008.
- (2008) Encyclopedia of Magnetic Resonance
- Yates, J.R.¹ Pickard, C.J.²

17
- 11944256577
- M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, J. D. Joannopoulos, Rev. Mod. Phys. 1992, 64, 1045.
- (1992) Rev. Mod. Phys. , vol.64 , pp. 1045
- Payne, M.C.¹ Teter, M.P.² Allen, D.C.³ Arias, T.A.⁴ Joannopoulos, J.D.⁵

18
- 85188489071
- Cambridge University Press: UK.
- R. M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press: UK, 2004.
- (2004) Electronic Structure: Basic Theory and Practical Methods
- Martin, R.M.¹

19
- 0001502077
- N. F. Ramsey, E. M. Purcell, Phys. Rev. 1952, 85, 143.
- (1952) Phys. Rev. , vol.85 , pp. 143
- Ramsey, N.F.¹ Purcell, E.M.²

20
- 36149019129
- N. F. Ramsey, Phys. Rev. 1953, 91, 303.
- (1953) Phys. Rev. , vol.91 , pp. 303
- Ramsey, N.F.¹

21
- 0035535380
- S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, Rev. Mod. Phys. 2001, 73, 515.
- (2001) Rev. Mod. Phys. , vol.73 , pp. 515
- Baroni, S.¹ De Gironcoli, S.² Dal Corso, A.³ Giannozzi, P.⁴

22
- 77954656694
- DOI: 10.1016/j.theochem.2009.12.040.
- V. Milman, K. Refson, S. J. Clark, C. J. Pickard, J. R. Yates, S.-P. Gao, P. J. Hasnip, M. I. J. Probert, A. Perlov, M. D. Segall, J. Mol. Struct. THEOCHEM 2010, DOI: 10.1016/j.theochem.2009.12.040.
- (2010) J. Mol. Struct. THEOCHEM
- Milman, V.¹ Refson, K.² Clark, S.J.³ Pickard, C.J.⁴ Yates, J.R.⁵ Gao, S.-P.⁶ Hasnip, P.J.⁷ Probert, M.I.J.⁸ Perlov, A.⁹ Segall, M.D.¹⁰

23
- 0000763478
- C. G. van de Walle, P. E. Blöchl, Phys. Rev. B 1993, 47, 4244.
- (1993) Phys. Rev. B , vol.47 , pp. 4244
- Van De Walle, C.G.¹ Blöchl, P.E.²

24
- 33846282691
- F. Jensen, J. Chem. Theory Comput. 2006, 2, 1360.
- (2006) J. Chem. Theory Comput. , vol.2 , pp. 1360
- Jensen, F.¹

25
- 36148970506
- (Ed: G. Webb), Academic Press
- N. H. Contreras, V. Barone, J. C. Facelli, J. E. Peralta, Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants, vol. 51, (Ed:, G. Webb,), Academic Press: 2003.
- (2003) Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants , vol.51
- Contreras, N.H.¹ Barone, V.² Facelli, J.C.³ Peralta, J.E.⁴

26
- 0032247071
- S. Dusold, W. Milius, A. Sebald, J. Magn. Reson. 1998, 135, 500.
- (1998) J. Magn. Reson. , vol.135 , pp. 500
- Dusold, S.¹ Milius, W.² Sebald, A.³

27
- 33746333525
- J. E. Del Bene, J. Elguero, Magn. Reson. Chem. 2006, 44, 784.
- (2006) Magn. Reson. Chem. , vol.44 , pp. 784
- Del Bene, J.E.¹ Elguero, J.²

28
- 75149166995
- D. L. Bryce, N. M. D. Courchesne, F. A. Perras, Solid State Nucl. Magn. Reson. 2009, 36, 182.
- (2009) Solid State Nucl. Magn. Reson. , vol.36 , pp. 182
- Bryce, D.L.¹ Courchesne, N.M.D.² Perras, F.A.³

29
- 0001196003
- A. D. Buckingham, P. Pyykkö, J. B. Robert, L. Wiesenfeld, Mol. Phys. 1982, 46, 177.
- (1982) Mol. Phys. , vol.46 , pp. 177
- Buckingham, A.D.¹ Pyykkö, P.² Robert, J.B.³ Wiesenfeld, L.⁴

30
- 70350657084
- K. J. Harris, D. L. Bryce, R. E. Wasylishen, Can. J. Chem. 2009, 87, 1338.
- (2009) Can. J. Chem. , vol.87 , pp. 1338
- Harris, K.J.¹ Bryce, D.L.² Wasylishen, R.E.³

31
- 77649113148
- S. E. Lister, A. Soleilhavoup, R. L. Withers, P. Hodgkinson, J. S. O. Evans, Inorg. Chem. 2010, 49, 2290.
- (2010) Inorg. Chem. , vol.49 , pp. 2290
- Lister, S.E.¹ Soleilhavoup, A.² Withers, R.L.³ Hodgkinson, P.⁴ Evans, J.S.O.⁵

32
- 61649115217
- S. Cadars, D. Brouwer, B. Chmelka, Phys. Chem. Chem. Phys. 2009, 11, 1825.
- (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 1825
- Cadars, S.¹ Brouwer, D.² Chmelka, B.³

33
- 0036969942
- S.P. Brown, M. Perez-Torralba, D. Sanz, R.M. Claramunt, L. Emsley, Chem. Commun. 2002, 1852.
- (2002) Chem. Commun. , pp. 1852
- Brown, S.P.¹ Perez-Torralba, M.² Sanz, D.³ Claramunt, R.M.⁴ Emsley, L.⁵

34
- 34548736872
- T. N. Pham, J. M. Griffin, S. Masiero, S. Lena, G. Gottarelli, P. Hodgkinson, C. Filip, S. P. Brown, Phys. Chem. Chem. Phys. 2007, 9, 3416.
- (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 3416
- Pham, T.N.¹ Griffin, J.M.² Masiero, S.³ Lena, S.⁴ Gottarelli, G.⁵ Hodgkinson, P.⁶ Filip, C.⁷ Brown, S.P.⁸

35
- 28044438947
- T. N. Pham, S. Masiero, G. Gottarelli, S. P. Brown, J. Am. Chem. Soc. 2005, 127, 16018.
- (2005) J. Am. Chem. Soc. , vol.127 , pp. 16018
- Pham, T.N.¹ Masiero, S.² Gottarelli, G.³ Brown, S.P.⁴

36
- 0037012682
- T. Giorgi, I. Grepioni, I. Manet, S. Mariani, S. Masiero, E. Mezzina, S. Pieraccini, L. Saturni, G. Spada, G. Gottarelli, Chem.-Eur. J. 2002, 8, 2143.
- (2002) Chem.-Eur. J. , vol.8 , pp. 2143
- Giorgi, T.¹ Grepioni, I.² Manet, I.³ Mariani, S.⁴ Masiero, S.⁵ Mezzina, E.⁶ Pieraccini, S.⁷ Saturni, L.⁸ Spada, G.⁹ Gottarelli, G.¹⁰

37
- 20544463457
- D. Vanderbilt, Phys. Rev. B 1990, 41, 7892.
- (1990) Phys. Rev. B , vol.41 , pp. 7892
- Vanderbilt, D.¹

38
- 34347399805
- J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 2007, 76, 024401.
- (2007) Phys. Rev. B , vol.76 , pp. 024401
- Yates, J.R.¹ Pickard, C.J.² Mauri, F.³

39
- 0034228753
- J. Autschbach, T. Ziegler, J. Chem. Phys. 2000, 113, 936.
- (2000) J. Chem. Phys. , vol.113 , pp. 936
- Autschbach, J.¹ Ziegler, T.²

40
- 34347222901
- C. Martineau, F. Fayon, C. J.-P. Legein, G. S. Buzaré, D. Massiot, Chem. Commun. 2007, 2720.
- (2007) Chem. Commun. , pp. 2720
- Martineau, C.¹ Fayon, F.² Legein, C.J.-P.³ Buzaré, G.S.⁴ Massiot, D.⁵

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.