595 related articles for article (PubMed ID: 16942295)
1. Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: a four-component relativistic study.
Bast R; Schwerdtfeger P; Saue T
J Chem Phys; 2006 Aug; 125(6):64504. PubMed ID: 16942295
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Leading-order relativistic effects on nuclear magnetic resonance shielding tensors.
Manninen P; Ruud K; Lantto P; Vaara J
J Chem Phys; 2005 Mar; 122(11):114107. PubMed ID: 15836201
[TBL] [Abstract][Full Text] [Related]
4. Breit interaction contribution to parity violating potentials in chiral molecules containing light nuclei.
Berger R
J Chem Phys; 2008 Oct; 129(15):154105. PubMed ID: 19045174
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. Electric field effects on the shielding constants of noble gases: a four-component relativistic Hartree-Fock study.
Pecul M; Saue T; Ruud K; Rizzo A
J Chem Phys; 2004 Aug; 121(7):3051-7. PubMed ID: 15291614
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. 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]
9. Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters.
Weijo V; Bast R; Manninen P; Saue T; Vaara J
J Chem Phys; 2007 Feb; 126(7):074107. PubMed ID: 17328593
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach.
Melo JI; Ruiz de Azua MC; Giribet CG; Aucar GA; Provasi PF
J Chem Phys; 2004 Oct; 121(14):6798-808. PubMed ID: 15473737
[TBL] [Abstract][Full Text] [Related]
12. Relativistic study of parity-violating nuclear spin-rotation tensors.
Aucar IA; Borschevsky A
J Chem Phys; 2021 Oct; 155(13):134307. PubMed ID: 34624973
[TBL] [Abstract][Full Text] [Related]
13. Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH.
Straka M; Lantto P; Räsänen M; Vaara J
J Chem Phys; 2007 Dec; 127(23):234314. PubMed ID: 18154389
[TBL] [Abstract][Full Text] [Related]
14. Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.
Komorovsky S; Repisky M; Malkin E; Demissie TB; Ruud K
J Chem Theory Comput; 2015 Aug; 11(8):3729-39. PubMed ID: 26574455
[TBL] [Abstract][Full Text] [Related]
15. A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction.
Coriani S; Helgaker T; Jørgensen P; Klopper W
J Chem Phys; 2004 Oct; 121(14):6591-8. PubMed ID: 15473713
[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. Evaluation of low-scaling methods for calculation of phosphorescence parameters.
Jansson E; Norman P; Minaev B; Agren H
J Chem Phys; 2006 Mar; 124(11):114106. PubMed ID: 16555873
[TBL] [Abstract][Full Text] [Related]
18. Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory.
Ilias M; Saue T; Enevoldsen T; Jensen HJ
J Chem Phys; 2009 Sep; 131(12):124119. PubMed ID: 19791864
[TBL] [Abstract][Full Text] [Related]
19. Carbon and proton shielding tensors in methyl halides.
Kantola AM; Lantto P; Vaara J; Jokisaari J
Phys Chem Chem Phys; 2010 Mar; 12(11):2679-92. PubMed ID: 20200746
[TBL] [Abstract][Full Text] [Related]
20. Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory.
Gomez SS; Maldonado A; Aucar GA
J Chem Phys; 2005 Dec; 123(21):214108. PubMed ID: 16356040
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]