118 related articles for article (PubMed ID: 38773942)
1. 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]
2. 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]
3. 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]
4. 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]
5. 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]
6. Calculation of Hyperfine Tensors and Paramagnetic NMR Shifts Using the Relativistic Zeroth-Order Regular Approximation and Density Functional Theory.
Autschbach J; Patchkovskii S; Pritchard B
J Chem Theory Comput; 2011 Jul; 7(7):2175-88. PubMed ID: 26606487
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. Four-Component Relativistic Calculations of NMR Shielding Constants of the Transition Metal Complexes-Part 2: Nitrogen-Coordinated Complexes of Cobalt.
Samultsev DO; Semenov VA; Rusakova IL; Krivdin LB
Int J Mol Sci; 2022 Oct; 23(21):. PubMed ID: 36361968
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF
Haase PAB; Repisky M; Komorovsky S; Bendix J; Sauer SPA
Chemistry; 2018 Apr; 24(20):5124-5133. PubMed ID: 29027277
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. 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]
13. Normal halogen dependence of
Samultsev DO; Rusakov YY; Krivdin LB
Magn Reson Chem; 2016 Oct; 54(10):787-792. PubMed ID: 27168025
[TBL] [Abstract][Full Text] [Related]
14. Validation of Relativistic DFT Approaches to the Calculation of NMR Chemical Shifts in Square-Planar Pt(2+) and Au(3+) Complexes.
Pawlak T; Munzarová ML; Pazderski L; Marek R
J Chem Theory Comput; 2011 Dec; 7(12):3909-23. PubMed ID: 26598337
[TBL] [Abstract][Full Text] [Related]
15. Prediction of (195) Pt NMR chemical shifts of dissolution products of H2 [Pt(OH)6 ] in nitric acid solutions by DFT methods: how important are the counter-ion effects?
Tsipis AC; Karapetsas IN
Magn Reson Chem; 2016 Aug; 54(8):656-64. PubMed ID: 26990565
[TBL] [Abstract][Full Text] [Related]
16. Enhancing NMR Quantum Computation by Exploring Heavy Metal Complexes as Multiqubit Systems: A Theoretical Investigation.
Lino JBDR; Sauer SPA; Ramalho TC
J Phys Chem A; 2020 Jun; 124(24):4946-4955. PubMed ID: 32463687
[TBL] [Abstract][Full Text] [Related]
17. Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(II) and Pt(IV) antitumor agents by a non-relativistic DFT computational protocol.
Tsipis AC; Karapetsas IN
Dalton Trans; 2014 Apr; 43(14):5409-26. PubMed ID: 24519094
[TBL] [Abstract][Full Text] [Related]
18. NMR shielding calculations across the periodic table: diamagnetic uranium compounds. 2. Ligand and metal NMR.
Schreckenbach G
Inorg Chem; 2002 Dec; 41(25):6560-72. PubMed ID: 12470051
[TBL] [Abstract][Full Text] [Related]
19. MP2 calculation of (77) Se NMR chemical shifts taking into account relativistic corrections.
Rusakov YY; Rusakova IL; Krivdin LB
Magn Reson Chem; 2015 Jul; 53(7):485-92. PubMed ID: 25998325
[TBL] [Abstract][Full Text] [Related]
20. Probing the solvent shell with 195Pt chemical shifts: density functional theory molecular dynamics study of Pt(II) and Pt(IV) anionic complexes in aqueous solution.
Truflandier LA; Autschbach J
J Am Chem Soc; 2010 Mar; 132(10):3472-83. PubMed ID: 20166712
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
