596 related articles for article (PubMed ID: 21806118)
1. Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: a comparison of three relativistic computational methods.
Arcisauskaite V; Melo JI; Hemmingsen L; Sauer SP
J Chem Phys; 2011 Jul; 135(4):044306. PubMed ID: 21806118
[TBL] [Abstract][Full Text] [Related]
2. Electric field gradients in Hg compounds: molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods.
Arcisauskaite V; Knecht S; Sauer SP; Hemmingsen L
Phys Chem Chem Phys; 2012 Dec; 14(46):16070-9. PubMed ID: 23111689
[TBL] [Abstract][Full Text] [Related]
3. A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides.
Wodyński A; Repiský M; Pecul M
J Chem Phys; 2012 Jul; 137(1):014311. PubMed ID: 22779652
[TBL] [Abstract][Full Text] [Related]
4. On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study.
Wu H; Hemmingsen L; Sauer SPA
Magn Reson Chem; 2024 May; ():. PubMed ID: 38773942
[TBL] [Abstract][Full Text] [Related]
5. A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes.
Vícha J; Patzschke M; Marek R
Phys Chem Chem Phys; 2013 May; 15(20):7740-54. PubMed ID: 23598437
[TBL] [Abstract][Full Text] [Related]
6. Relativistic effect on 77Se NMR chemical shifts of various selenium species in the framework of zeroth-order regular approximation.
Nakanishi W; Hayashi S; Katsura Y; Hada M
J Phys Chem A; 2011 Aug; 115(31):8721-30. PubMed ID: 21710994
[TBL] [Abstract][Full Text] [Related]
7. Relativistic heavy-atom effects on heavy-atom nuclear shieldings.
Lantto P; Romero RH; Gómez SS; Aucar GA; Vaara J
J Chem Phys; 2006 Nov; 125(18):184113. PubMed ID: 17115744
[TBL] [Abstract][Full Text] [Related]
8. An investigation of lanthanum coordination compounds by using solid-state 139La NMR spectroscopy and relativistic density functional theory.
Willans MJ; Feindel KW; Ooms KJ; Wasylishen RE
Chemistry; 2005 Dec; 12(1):159-68. PubMed ID: 16224769
[TBL] [Abstract][Full Text] [Related]
9. Zeroth order regular approximation approach to parity violating nuclear magnetic resonance shielding tensors.
Nahrwold S; Berger R
J Chem Phys; 2009 Jun; 130(21):214101. PubMed ID: 19508050
[TBL] [Abstract][Full Text] [Related]
10. 103Rh NMR chemical shifts in organometallic complexes: a combined experimental and density functional study.
Orian L; Bisello A; Santi S; Ceccon A; Saielli G
Chemistry; 2004 Aug; 10(16):4029-40. PubMed ID: 15316995
[TBL] [Abstract][Full Text] [Related]
11. (129)Xe chemical shift by the perturbational relativistic method: xenon fluorides.
Lantto P; Vaara J
J Chem Phys; 2007 Aug; 127(8):084312. PubMed ID: 17764253
[TBL] [Abstract][Full Text] [Related]
12. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.
Olejniczak M; Bast R; Saue T; Pecul M
J Chem Phys; 2012 Jan; 136(1):014108. PubMed ID: 22239770
[TBL] [Abstract][Full Text] [Related]
13. Measurement of delta(1)J((199)Hg, (31)P) in [HgPCy3(OAc)2]2 and relativistic ZORA DFT investigations of mercury-phosphorus coupling tensors.
Bryce DL; Courchesne NM; Perras FA
Solid State Nucl Magn Reson; 2009 Dec; 36(4):182-91. PubMed ID: 20056396
[TBL] [Abstract][Full Text] [Related]
14. Structural and spectroscopic studies on mercury(II) tribenzylphosphine complexes.
Bowmaker GA; Assadollahzadeh B; Brodie AM; Ainscough EW; Freeman GH; Jameson GB
Dalton Trans; 2005 May; (9):1602-12. PubMed ID: 15852109
[TBL] [Abstract][Full Text] [Related]
15. Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.
Jankowska M; Kupka T; Stobiński L; Faber R; Lacerda EG; Sauer SP
J Comput Chem; 2016 Feb; 37(4):395-403. PubMed ID: 26503739
[TBL] [Abstract][Full Text] [Related]
16. A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equation.
Komorovský S; Repiský M; Malkina OL; Malkin VG; Malkin Ondík I; Kaupp M
J Chem Phys; 2008 Mar; 128(10):104101. PubMed ID: 18345871
[TBL] [Abstract][Full Text] [Related]
17. Computational studies of 13C NMR chemical shifts of saccharides.
Taubert S; Konschin H; Sundholm D
Phys Chem Chem Phys; 2005 Jul; 7(13):2561-9. PubMed ID: 16189565
[TBL] [Abstract][Full Text] [Related]
18. Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals.
Aquino F; Govind N; Autschbach J
J Chem Theory Comput; 2011 Oct; 7(10):3278-92. PubMed ID: 26598162
[TBL] [Abstract][Full Text] [Related]
19. Theoretical investigation on 1H and 13C NMR chemical shifts of small alkanes and chloroalkanes.
d'Antuono P; Botek E; Champagne B; Spassova M; Denkova P
J Chem Phys; 2006 Oct; 125(14):144309. PubMed ID: 17042592
[TBL] [Abstract][Full Text] [Related]
20. Molecular dynamics computational study of the 199Hg-199Hg NMR spin-spin coupling constants of [Hg-Hg-Hg]2+ in SO2 solution.
Autschbach J; Sterzel M
J Am Chem Soc; 2007 Sep; 129(36):11093-9. PubMed ID: 17713908
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
