Similar articles for PMID: 29168914

Year	Number of Results
2003	1
2004	5
2005	4
2006	1
2007	10
2008	3
2009	5
2010	4
2011	8
2012	8
2013	8
2014	9
2015	9
2016	5
2017	10
2018	4
2019	4
2020	2
2021	1
2022	2
2023	1
2024	0

1

Shortfall of B3LYP in Reproducing NMR J_CH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals.

Adamson J, Nazarski RB, Jarvet J, Pehk T, Aav R. Adamson J, et al. Chemphyschem. 2018 Mar 5;19(5):631-642. doi: 10.1002/cphc.201701125. Epub 2018 Jan 12. Chemphyschem. 2018. PMID: 29168914

2

Computational NMR coupling constants: shifting and scaling factors for evaluating 1JCH.

San Fabián J, García de la Vega JM, Suardíaz R, Fernández-Oliva M, Pérez C, Crespo-Otero R, Contreras RH. San Fabián J, et al. Magn Reson Chem. 2013 Dec;51(12):775-87. doi: 10.1002/mrc.4014. Epub 2013 Oct 10. Magn Reson Chem. 2013. PMID: 24123317

3

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. Rusakov YY, et al. Magn Reson Chem. 2013 Sep;51(9):557-61. doi: 10.1002/mrc.3986. Epub 2013 Jul 8. Magn Reson Chem. 2013. PMID: 23836682

4

One-Bond ¹³C-¹H and ¹³C-¹³C Spin-Coupling Constants as Constraints in MA'AT Analysis of Saccharide Conformation.

Tetrault T, Meredith RJ, Zhang W, Carmichael I, Serianni AS. Tetrault T, et al. J Phys Chem B. 2022 Nov 24;126(46):9506-9515. doi: 10.1021/acs.jpcb.2c04986. Epub 2022 Nov 10. J Phys Chem B. 2022. PMID: 36356177

5

Enhancing the utility of ¹J_CH coupling constants in structural studies through optimized DFT analysis.

Buevich AV , Saurí J , Parella T , De Tommasi N , Bifulco G , Williamson RT , Martin GE . Buevich AV , et al. Chem Commun (Camb). 2019 May 16;55(41):5781-5784. doi: 10.1039/c9cc02469g. Chem Commun (Camb). 2019. PMID: 31041954

6

Calculation of ¹⁵N and ³¹P NMR Chemical Shifts of Azoles, Phospholes, and Phosphazoles: A Gateway to Higher Accuracy at Less Computational Cost.

Rusakov YY, Rusakova IL, Semenov VA, Samultsev DO, Fedorov SV, Krivdin LB. Rusakov YY, et al. J Phys Chem A. 2018 Aug 23;122(33):6746-6759. doi: 10.1021/acs.jpca.8b05161. Epub 2018 Aug 9. J Phys Chem A. 2018. PMID: 30044627

7

Synthesis of new cyano-substituted analogues of Tröger's bases from bromo-derivatives. A stereochemical dependence of long-range (ⁿ J_HH , n = 4, 5, and 6) proton-proton and proton-carbon (ⁿ J_CH , n = 1, 2, 3, 4, and 5) coupling constants of these compounds.

Dusso D, Ramirez C, Parise A, Lanza P, Vera DM, Chesta C, Moyano EL, Akhmedov NG. Dusso D, et al. Magn Reson Chem. 2019 Jul;57(7):423-454. doi: 10.1002/mrc.4872. Epub 2019 May 13. Magn Reson Chem. 2019. PMID: 30937941

8

Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals.

Kupka T. Kupka T. Magn Reson Chem. 2009 Aug;47(8):674-83. doi: 10.1002/mrc.2448. Magn Reson Chem. 2009. PMID: 19431153

9

A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes.

Vícha J, Patzschke M, Marek R. Vícha J, et al. Phys Chem Chem Phys. 2013 May 28;15(20):7740-54. doi: 10.1039/c3cp44440f. Epub 2013 Apr 19. Phys Chem Chem Phys. 2013. PMID: 23598437

10

O-Acetyl Side-Chains in Monosaccharides: Redundant NMR Spin-Couplings and Statistical Models for Acetate Ester Conformational Analysis.

Turney T, Pan Q, Sernau L, Carmichael I, Zhang W, Wang X, Woods RJ, Serianni AS. Turney T, et al. J Phys Chem B. 2017 Jan 12;121(1):66-77. doi: 10.1021/acs.jpcb.6b10028. Epub 2016 Dec 21. J Phys Chem B. 2017. PMID: 28001427 Free PMC article.

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