224 related articles for article (PubMed ID: 26583542)
21. Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods.
Mitin AV; van Wüllen C
J Chem Phys; 2006 Feb; 124(6):64305. PubMed ID: 16483205
[TBL] [Abstract][Full Text] [Related]
22. Relativistic effects on nuclear magnetic shieldings of CH(n)X(4-n) and CHXYZ (X, Y, Z = H, F, Cl, Br, I).
Melo JI; Maldonado AF; Aucar GA
J Chem Phys; 2012 Dec; 137(21):214319. PubMed ID: 23231243
[TBL] [Abstract][Full Text] [Related]
23. Solvent effects on heavy atom nuclear spin-spin coupling constants: a theoretical study of Hg-C and Pt-P couplings.
Autschbach J; Ziegler T
J Am Chem Soc; 2001 Apr; 123(14):3341-9. PubMed ID: 11457070
[TBL] [Abstract][Full Text] [Related]
24. A DFT/ZORA Study of Cadmium Magnetic Shielding Tensors: Analysis of Relativistic Effects and Electronic-State Approximations.
Holmes ST; Schurko RW
J Chem Theory Comput; 2019 Mar; 15(3):1785-1797. PubMed ID: 30721042
[TBL] [Abstract][Full Text] [Related]
25. Machine learning-based correction for spin-orbit coupling effects in NMR chemical shift calculations.
Kleine Büning JB; Grimme S; Bursch M
Phys Chem Chem Phys; 2024 Feb; 26(6):4870-4884. PubMed ID: 38230684
[TBL] [Abstract][Full Text] [Related]
26. Heavy Halogen Atom Effect on (13)C NMR Chemical Shifts in Monohalo Derivatives of Cyclohexane and Pyran. Experimental and Theoretical Study.
Neto AC; Ducati LC; Rittner R; Tormena CF; Contreras RH; Frenking G
J Chem Theory Comput; 2009 Sep; 5(9):2222-8. PubMed ID: 26616608
[TBL] [Abstract][Full Text] [Related]
27. A combined experimental and quantum chemistry study of selenium chemical shift tensors.
Demko BA; Eichele K; Wasylishen RE
J Phys Chem A; 2006 Dec; 110(50):13537-50. PubMed ID: 17165881
[TBL] [Abstract][Full Text] [Related]
28. Effects of stereoelectronic interactions on the relativistic spin-orbit and paramagnetic components of the (13)C NMR shielding tensors of dihaloethenes.
Viesser RV; Ducati LC; Autschbach J; Tormena CF
Phys Chem Chem Phys; 2015 Jul; 17(29):19315-24. PubMed ID: 26138131
[TBL] [Abstract][Full Text] [Related]
29. 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]
30. On the Utmost Importance of the Basis Set Choice for the Calculations of the Relativistic Corrections to NMR Shielding Constants.
Rusakova IL; Rusakov YY
Int J Mol Sci; 2023 Mar; 24(7):. PubMed ID: 37047204
[TBL] [Abstract][Full Text] [Related]
31. 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]
32. 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]
33. Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra.
Sinnecker S; Slep LD; Bill E; Neese F
Inorg Chem; 2005 Apr; 44(7):2245-54. PubMed ID: 15792459
[TBL] [Abstract][Full Text] [Related]
34. Microsolvation of methylmercury: structures, energies, bonding and NMR constants ((199)Hg, (13)C and (17)O).
Flórez E; Maldonado AF; Aucar GA; David J; Restrepo A
Phys Chem Chem Phys; 2016 Jan; 18(3):1537-50. PubMed ID: 26670708
[TBL] [Abstract][Full Text] [Related]
35. Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem.
Nichols P; Govind N; Bylaska EJ; de Jong WA
J Chem Theory Comput; 2009 Mar; 5(3):491-9. PubMed ID: 26610216
[TBL] [Abstract][Full Text] [Related]
36. Shielding and indirect spin-spin coupling tensors in the presence of a heavy atom: an experimental and theoretical study of bis(phenylethynyl)mercury.
Gryff-Keller A; Kraska-Dziadecka A; Molchanov S; Wodyński A
J Phys Chem A; 2012 Nov; 116(43):10615-20. PubMed ID: 23050748
[TBL] [Abstract][Full Text] [Related]
37. Performance of the LRESC Model on top of DFT Functionals for Relativistic NMR Shielding Calculations.
Melo JI; Maldonado AF; Aucar GA
J Chem Inf Model; 2020 Feb; 60(2):722-730. PubMed ID: 31877038
[TBL] [Abstract][Full Text] [Related]
38. 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]
39. Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations.
Neese F; Wolf A; Fleig T; Reiher M; Hess BA
J Chem Phys; 2005 May; 122(20):204107. PubMed ID: 15945713
[TBL] [Abstract][Full Text] [Related]
40. Performance of relativistic effective core potentials in DFT calculations on actinide compounds.
Odoh SO; Schreckenbach G
J Phys Chem A; 2010 Feb; 114(4):1957-63. PubMed ID: 20039716
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
