334 related articles for article (PubMed ID: 21381179)
1. NMR J-coupling constants in cisplatin derivatives studied by molecular dynamics and relativistic DFT.
Sutter K; Truflandier LA; Autschbach J
Chemphyschem; 2011 Jun; 12(8):1448-55. PubMed ID: 21381179
[TBL] [Abstract][Full Text] [Related]
2. Solvent effects and dynamic averaging of 195Pt NMR shielding in cisplatin derivatives.
Truflandier LA; Sutter K; Autschbach J
Inorg Chem; 2011 Mar; 50(5):1723-32. PubMed ID: 21204547
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. 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]
5. Thermal and solvent effects on NMR indirect spin-spin coupling constants of a prototypical Chagas disease drug.
Ramalho TC; Pereira DH; Thiel W
J Phys Chem A; 2011 Nov; 115(46):13504-12. PubMed ID: 21995614
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. An NMR and relativistic DFT investigation of one-bond nuclear spin-spin coupling in solid triphenyl group-14 chlorides.
Willans MJ; Demko BA; Wasylishen RE
Phys Chem Chem Phys; 2006 Jun; 8(23):2733-43. PubMed ID: 16763706
[TBL] [Abstract][Full Text] [Related]
8. Spin-spin coupling constants in [corrected] artificial DNA intercalated with silver cations: theoretical prediction.
Kauch M; Pecul M
Chemphyschem; 2012 Apr; 13(5):1332-8. PubMed ID: 22389050
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. 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]
11. 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]
12. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
[TBL] [Abstract][Full Text] [Related]
13. 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]
14. A theoretical study of the NMR spin-spin coupling constants of the complexes [(NC)(5)Pt-Tl(CN)(n)](n-) (n = 0-3) and [(NC)(5)Pt-Tl-Pt(CN)(5)](3-): a lesson on environmental effects.
Autschbach J; Le Guennic B
J Am Chem Soc; 2003 Nov; 125(44):13585-93. PubMed ID: 14583056
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Full four-component relativistic calculations of the one-bond 77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides.
Rusakov YY; Rusakova IL; Krivdin LB
Magn Reson Chem; 2014 May; 52(5):214-21. PubMed ID: 24549877
[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. Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants.
Autschbach J
Chemphyschem; 2009 Sep; 10(13):2274-83. PubMed ID: 19670399
[TBL] [Abstract][Full Text] [Related]
19. A relativistic DFT study of one-bond fluorine-X indirect spin-spin coupling tensors.
Feindel KW; Wasylishen RE
Magn Reson Chem; 2004 Oct; 42 Spec no():S158-67. PubMed ID: 15366050
[TBL] [Abstract][Full Text] [Related]
20. Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt--Tl(CN)n]n- (n=0-3), and [(NC)5Pt--Tl--Pt(CN)5]3- studied by relativistic density functional theory.
Autschbach J; Le Guennic B
Chemistry; 2004 May; 10(10):2581-9. PubMed ID: 15146529
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
