131 related articles for article (PubMed ID: 38299500)
1. Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin-Spin Coupling Constants.
Gleeson R; Aggelund PA; Østergaard FC; Schaltz KF; Sauer SPA
J Chem Theory Comput; 2024 Feb; 20(3):1228-1243. PubMed ID: 38299500
[TBL] [Abstract][Full Text] [Related]
2. One-bond 29Si-1H spin-spin coupling constants in the series of halosilanes: benchmark SOPPA and DFT calculations, relativistic effects, and vibrational corrections.
Rusakov YY; Krivdin LB
Magn Reson Chem; 2013 Sep; 51(9):557-61. PubMed ID: 23836682
[TBL] [Abstract][Full Text] [Related]
3. On the discrepancy between theory and experiment for the F-F spin-spin coupling constant of difluoroethyne.
Faber R; Sauer SP
Phys Chem Chem Phys; 2012 Dec; 14(47):16440-7. PubMed ID: 23131774
[TBL] [Abstract][Full Text] [Related]
4. On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds.
Jessen LM; Sauer SPA
J Chem Phys; 2024 Feb; 160(6):. PubMed ID: 38341775
[TBL] [Abstract][Full Text] [Related]
5. A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes.
Del Bene JE; Alkorta I; Elguero J
J Chem Theory Comput; 2008 Jun; 4(6):967-73. PubMed ID: 26621237
[TBL] [Abstract][Full Text] [Related]
6. Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants.
Harding ME; Lenhart M; Auer AA; Gauss J
J Chem Phys; 2008 Jun; 128(24):244111. PubMed ID: 18601321
[TBL] [Abstract][Full Text] [Related]
7. Importance of Triples Contributions to NMR Spin-Spin Coupling Constants Computed at the CC3 and CCSDT Levels.
Faber R; Sauer SP; Gauss J
J Chem Theory Comput; 2017 Feb; 13(2):696-709. PubMed ID: 27992184
[TBL] [Abstract][Full Text] [Related]
8. Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives.
Del Bene JE; Alkorta I; Elguero J
J Chem Theory Comput; 2009 Jan; 5(1):208-16. PubMed ID: 26609834
[TBL] [Abstract][Full Text] [Related]
9. Benchmarking NMR indirect nuclear spin-spin coupling constants: SOPPA, SOPPA(CC2), and SOPPA(CCSD) versus CCSD.
Kjaer H; Sauer SP; Kongsted J
J Chem Phys; 2010 Oct; 133(14):144106. PubMed ID: 20949986
[TBL] [Abstract][Full Text] [Related]
10. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
Teale AM; Lutnæs OB; Helgaker T; Tozer DJ; Gauss J
J Chem Phys; 2013 Jan; 138(2):024111. PubMed ID: 23320672
[TBL] [Abstract][Full Text] [Related]
11. Nonempirical calculations of the one-bond (29)Si-(13)C spin-spin coupling constants taking into account relativistic and solvent corrections.
Rusakova IL; Rusakov YY; Krivdin LB
Magn Reson Chem; 2014 Aug; 52(8):413-21. PubMed ID: 24796525
[TBL] [Abstract][Full Text] [Related]
12. Thermal averaging of the indirect nuclear spin-spin coupling constants of ammonia: the importance of the large amplitude inversion mode.
Yachmenev A; Yurchenko SN; Paidarová I; Jensen P; Thiel W; Sauer SP
J Chem Phys; 2010 Mar; 132(11):114305. PubMed ID: 20331295
[TBL] [Abstract][Full Text] [Related]
13. Difluorobenzenes revisited: an experimental and theoretical study of spin-spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene.
Alkorta I; Blanco F; Del Bene JE; Elguero J; Hernández-Folgado L; Jimeno ML
Magn Reson Chem; 2010 Jan; 48(1):68-73. PubMed ID: 19941318
[TBL] [Abstract][Full Text] [Related]
14. New pecJ-
Rusakov YY; Rusakova IL
Int J Mol Sci; 2023 Apr; 24(9):. PubMed ID: 37175548
[TBL] [Abstract][Full Text] [Related]
15. A systematic comparison of second-order polarization propagator approximation and equation-of-motion coupled cluster singles and doubles C-C, C-N, N-N, C-H, and N-H spin-spin coupling constants.
Del Bene JE; Alkorta I; Elguero J
J Phys Chem A; 2009 Nov; 113(45):12411-20. PubMed ID: 19462958
[TBL] [Abstract][Full Text] [Related]
16. Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.
Dracínský M; Kaminský J; Bour P
J Chem Phys; 2009 Mar; 130(9):094106. PubMed ID: 19275395
[TBL] [Abstract][Full Text] [Related]
17. Efficient J-oriented tin basis sets for the correlated calculations of indirect nuclear spin-spin coupling constants.
Rusakov YY; Rusakova IL
Magn Reson Chem; 2021 Jul; 59(7):713-722. PubMed ID: 33439515
[TBL] [Abstract][Full Text] [Related]
18. Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts.
Jaworski A; Hedin N
Phys Chem Chem Phys; 2022 Jun; 24(25):15230-15244. PubMed ID: 35703010
[TBL] [Abstract][Full Text] [Related]
19. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
Liakos DG; Neese F
J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
[TBL] [Abstract][Full Text] [Related]
20. First example of the correlated calculation of the one-bond tellurium-carbon spin-spin coupling constants: Relativistic effects, vibrational corrections, and solvent effects.
Rusakova IL; Rusakov YY; Krivdin LB
J Comput Chem; 2016 Jun; 37(15):1367-72. PubMed ID: 26931355
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]