메뉴 건너뛰기




Volumn 46, Issue 9, 2013, Pages 1964-1974

Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84884224548     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar300303w     Document Type: Article
Times cited : (59)

References (30)
  • 1
    • 0034900588 scopus 로고    scopus 로고
    • All-electron magnetic response with pseudopotentials: NMR chemical shifts
    • Pickard, C. J.; Mauri, F. All-electron magnetic response with pseudopotentials: NMR chemical shifts Phys. Rev. B 2001, 63, 245101
    • (2001) Phys. Rev. B , vol.63 , pp. 245101
    • Pickard, C.J.1    Mauri, F.2
  • 4
    • 85122820098 scopus 로고    scopus 로고
    • Computations of magnetic resonance parameters for crystalline systems: Principles
    • DOI: 10.1002/9780470034590.emrstm1009.
    • Yates, J. R.; Pickard, C. J. Computations of magnetic resonance parameters for crystalline systems: principles. eMagRes 2008, 1. DOI: 10.1002/9780470034590.emrstm1009.
    • (2008) EMagRes , vol.1
    • Yates, J.R.1    Pickard, C.J.2
  • 5
    • 79851501493 scopus 로고    scopus 로고
    • Crystal Structure Based Design of Signal Enhancement Schemes for Solid-State NMR of Insensitive Half-Integer Quadrupolar Nuclei
    • O'Dell, L. A; Ratcliffe, C. I. Crystal Structure Based Design of Signal Enhancement Schemes for Solid-State NMR of Insensitive Half-Integer Quadrupolar Nuclei J. Phys. Chem. A 2011, 115, 747-752
    • (2011) J. Phys. Chem. A , vol.115 , pp. 747-752
    • O'Dell, L.A.1    Ratcliffe, C.I.2
  • 6
    • 1842763794 scopus 로고    scopus 로고
    • First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses
    • Charpentier, T.; Ispas, S.; Profeta, M.; Pickard, C. J. First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses J. Phys. Chem. B 2004, 108, 4147-4161
    • (2004) J. Phys. Chem. B , vol.108 , pp. 4147-4161
    • Charpentier, T.1    Ispas, S.2    Profeta, M.3    Pickard, C.J.4
  • 7
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 10
    • 0001421829 scopus 로고
    • Isotropic spectra of half-integer quadrupolar spins from bidimensional magic-angle spinning NMR
    • Frydman, L.; Harwood, J. S. 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
  • 11
    • 61349180195 scopus 로고    scopus 로고
    • Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
    • Tkatchenko, A.; Scheffler, M. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data Phys. Rev. Lett. 2009, 102, 073005
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
    • Tkatchenko, A.1    Scheffler, M.2
  • 13
    • 2942659780 scopus 로고    scopus 로고
    • 7): Nuclear wasteform for the immobilization of plutonium and ''minor'' actinides
    • 7): Nuclear wasteform for the immobilization of plutonium and ''minor'' actinides Appl. Phys. Rev. 2004, 95, 5949-5971
    • (2004) Appl. Phys. Rev. , vol.95 , pp. 5949-5971
    • Ewing, R.C.1    Weber, W.J.2    Lian, J.3
  • 17
    • 34547418074 scopus 로고    scopus 로고
    • Chemical shift anisotropy amplification
    • Shao, L.; Titman, J. J. Chemical shift anisotropy amplification Prog. NMR Spectrosc. 2007, 51, 103-137
    • (2007) Prog. NMR Spectrosc. , vol.51 , pp. 103-137
    • Shao, L.1    Titman, J.J.2
  • 18
    • 17644411088 scopus 로고    scopus 로고
    • Correlating fast and slow chemical shift spinning sideband patterns in solid-state NMR
    • Orr, R. M.; Duer, M. J.; Ashbrook, S. E. Correlating fast and slow chemical shift spinning sideband patterns in solid-state NMR J. Magn. Reson. 2005, 174, 301-309
    • (2005) J. Magn. Reson. , vol.174 , pp. 301-309
    • Orr, R.M.1    Duer, M.J.2    Ashbrook, S.E.3
  • 20
    • 0026442984 scopus 로고
    • Water in the Earth's mantle; The role of nominally anhydrous minerals
    • Bell, D. R.; Rossman, G. R. Water in the Earth's mantle; the role of nominally anhydrous minerals Science 1992, 255, 1391-1397
    • (1992) Science , vol.255 , pp. 1391-1397
    • Bell, D.R.1    Rossman, G.R.2
  • 21
    • 0035097278 scopus 로고    scopus 로고
    • Refinement of hydrogen positions in synthetic hydroxyl-clinohumite by powder neutron diffraction
    • Berry, A. J.; James, M. Refinement of hydrogen positions in synthetic hydroxyl-clinohumite by powder neutron diffraction Am. Mineral. 2001, 86, 181-184
    • (2001) Am. Mineral. , vol.86 , pp. 181-184
    • Berry, A.J.1    James, M.2
  • 22
    • 0034806736 scopus 로고    scopus 로고
    • 17O Multiple-quantum MAS NMR study of high-pressure hydrous magnesium silicates
    • 17O Multiple-quantum MAS NMR study of high-pressure hydrous magnesium silicates J. Am. Chem. Soc. 2001, 123, 6360-6366
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 6360-6366
    • Ashbrook, S.E.1    Berry, A.J.2    Wimperis, S.3
  • 24
    • 4043062811 scopus 로고    scopus 로고
    • High-resolution NMR of quadrupolar nuclei in solids: The satellite-transition magic-angle spinning (STMAS) experiment
    • Ashbrook, S. E.; Wimperis, S. High-resolution NMR of quadrupolar nuclei in solids: the satellite-transition magic-angle spinning (STMAS) experiment Prog. NMR Spectrosc. 2004, 45, 53-108
    • (2004) Prog. NMR Spectrosc. , vol.45 , pp. 53-108
    • Ashbrook, S.E.1    Wimperis, S.2
  • 26
    • 33646577442 scopus 로고    scopus 로고
    • 2H Double-quantum MAS NMR spectroscopy as a probe of dynamics on the microsecond timescale in solids
    • 2H Double-quantum MAS NMR spectroscopy as a probe of dynamics on the microsecond timescale in solids Chem. Phys. Lett. 2006, 423, 276-281
    • (2006) Chem. Phys. Lett. , vol.423 , pp. 276-281
    • Cutajar, M.1    Ashbrook, S.E.2    Wimperis, S.3
  • 28
    • 0036058416 scopus 로고    scopus 로고
    • High-pressure single-crystal X-ray and powder neutron study of F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding
    • Friedrich, A.; Lager, G. A.; Ulmer, P.; Kunz, M.; Marshall, W. G. High-pressure single-crystal X-ray and powder neutron study of F,OH/OD-chondrodite: Compressibility, structure, and hydrogen bonding Am. Mineral. 2002, 87, 931-939
    • (2002) Am. Mineral. , vol.87 , pp. 931-939
    • Friedrich, A.1    Lager, G.A.2    Ulmer, P.3    Kunz, M.4    Marshall, W.G.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.