578 related articles for article (PubMed ID: 23598437)
1. 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]
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. 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]
4. Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches.
Vícha J; Novotný J; Straka M; Repisky M; Ruud K; Komorovsky S; Marek R
Phys Chem Chem Phys; 2015 Oct; 17(38):24944-55. PubMed ID: 26344822
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes.
Latouche C; Skouteris D; Palazzetti F; Barone V
J Chem Theory Comput; 2015 Jul; 11(7):3281-9. PubMed ID: 26575764
[TBL] [Abstract][Full Text] [Related]
7. Platinum-modified adenines: unprecedented protonation behavior revealed by NMR spectroscopy and relativistic density-functional theory calculations.
Vícha J; Demo G; Marek R
Inorg Chem; 2012 Feb; 51(3):1371-9. PubMed ID: 22260420
[TBL] [Abstract][Full Text] [Related]
8. Computational study and molecular orbital analysis of NMR shielding, spin-spin coupling, and electric field gradients of azido platinum complexes.
Sutter K; Autschbach J
J Am Chem Soc; 2012 Aug; 134(32):13374-85. PubMed ID: 22794134
[TBL] [Abstract][Full Text] [Related]
9. Experimental and quantum-chemical studies of 1H, 13C and 15N NMR coordination shifts in Pd(II) and Pt(II) chloride complexes with quinoline, isoquinoline, and 2,2'-biquinoline.
Pazderski L; Tousek J; Sitkowski J; Kozerski L; Szłyk E
Magn Reson Chem; 2007 Dec; 45(12):1059-71. PubMed ID: 18044805
[TBL] [Abstract][Full Text] [Related]
10. Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case study.
Kazaryan A; Baerends EJ
J Comput Chem; 2013 Apr; 34(10):870-8. PubMed ID: 23281098
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.
Moncho S; Autschbach J
J Chem Theory Comput; 2010 Jan; 6(1):223-34. PubMed ID: 26614333
[TBL] [Abstract][Full Text] [Related]
13. Spin-spin coupling constants transmitted through Ir-H...H-N dihydrogen bonds.
Olejniczak M; Pecul M
Chemphyschem; 2009 Jun; 10(8):1247-59. PubMed ID: 19418508
[TBL] [Abstract][Full Text] [Related]
14. 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]
15. Experimental and quantum-chemical studies of 1H, 13C and 15N NMR coordination shifts in Pd(II) and Pt(II) chloride complexes with methyl and phenyl derivatives of 2,2'-bipyridine and 1,10-phenanthroline.
Pazderski L; Tousek J; Sitkowski J; Kozerski L; Szłyk E
Magn Reson Chem; 2007 Dec; 45(12):1045-58. PubMed ID: 18044804
[TBL] [Abstract][Full Text] [Related]
16. 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]
17. 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]
18. Relativistic and electron-correlation effects on the nuclear magnetic resonance shieldings of molecules containing tin and lead atoms.
Maldonado AF; Aucar GA
J Phys Chem A; 2014 Sep; 118(36):7863-75. PubMed ID: 25110942
[TBL] [Abstract][Full Text] [Related]
19. 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]
20. Solution structure of Ln(III) complexes with macrocyclic ligands through theoretical evaluation of 1H NMR contact shifts.
Rodríguez-Rodríguez A; Esteban-Gómez D; de Blas A; Rodríguez-Blas T; Botta M; Tripier R; Platas-Iglesias C
Inorg Chem; 2012 Dec; 51(24):13419-29. PubMed ID: 23215456
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
