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Items: 1 to 20 of 127

1.

Modeling 21Ne NMR parameters for carbon nanosystems.

Kupka T, Nieradka M, Kaminský J, Stobiński L.

Magn Reson Chem. 2013 Oct;51(10):676-81. doi: 10.1002/mrc.3999. Epub 2013 Aug 23.

PMID:
23970499
2.

3He NMR: from free gas to its encapsulation in fullerene.

Kupka T, Stachów M, Stobiński L, Kaminský J.

Magn Reson Chem. 2013 Aug;51(8):463-8. doi: 10.1002/mrc.3972. Epub 2013 Jun 5.

PMID:
23737362
3.

Spin component-scaled second-order Møller-Plesset perturbation theory for calculating NMR shieldings.

Maurer M, Ochsenfeld C.

J Chem Theory Comput. 2015 Jan 13;11(1):37-44. doi: 10.1021/ct5007295.

PMID:
26574201
4.

Accurate calculation and modeling of the adiabatic connection in density functional theory.

Teale AM, Coriani S, Helgaker T.

J Chem Phys. 2010 Apr 28;132(16):164115. doi: 10.1063/1.3380834.

PMID:
20441266
5.

3He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new tool for following chemistry of heterocyclic compounds.

Radula-Janik K, Kupka T.

Magn Reson Chem. 2015 Feb;53(2):103-9. doi: 10.1002/mrc.4141. Epub 2014 Sep 16.

PMID:
25228253
6.

Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.

Champagne B, Botek E, Nakano M, Nitta T, Yamaguchi K.

J Chem Phys. 2005 Mar 15;122(11):114315.

PMID:
15839724
7.

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.

Kupka T, Stachów M, Kaminsky J, Sauer SP.

Magn Reson Chem. 2013 Aug;51(8):482-9. doi: 10.1002/mrc.3974. Epub 2013 Jun 10.

PMID:
23749459
8.

Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.

Nozirov F, Kupka T, Stachów M.

J Chem Phys. 2014 Apr 14;140(14):144303. doi: 10.1063/1.4870396.

PMID:
24735295
9.
10.

Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.

Jankowska M, Kupka T, Stobiński L, Faber R, Lacerda EG Jr, Sauer SP.

J Comput Chem. 2016 Feb 5;37(4):395-403. doi: 10.1002/jcc.24228. Epub 2015 Oct 27.

PMID:
26503739
11.

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.

Kupka T, Stachów M, Nieradka M, Kaminsky J, Pluta T, Sauer SP.

Magn Reson Chem. 2011 May;49(5):231-6. doi: 10.1002/mrc.2738. Epub 2011 Mar 9.

PMID:
21387405
12.

Accurate prediction of nuclear magnetic resonance shielding constants: towards the accuracy of CCSD(T) complete basis set limit.

Sun M, Zhang IY, Wu A, Xu X.

J Chem Phys. 2013 Mar 28;138(12):124113. doi: 10.1063/1.4796485.

PMID:
23556715
13.

Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants.

Prochnow E, Auer AA.

J Chem Phys. 2010 Feb 14;132(6):064109. doi: 10.1063/1.3310282.

PMID:
20151735
14.

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding.

Kongsted J, Aidas K, Mikkelsen KV, Sauer SP.

J Chem Theory Comput. 2008 Feb;4(2):267-77. doi: 10.1021/ct700285j.

PMID:
26620658
15.

Why benchmark-quality computations are needed to reproduce 1-adamantyl cation NMR chemical shifts accurately.

Harding ME, Gauss J, Schleyer Pv.

J Phys Chem A. 2011 Mar 24;115(11):2340-4. doi: 10.1021/jp1103356. Epub 2011 Mar 1.

PMID:
21361308
16.
17.

Intermolecular potential energy surface for CS2 dimer.

Farrokhpour H, Mombeini Z, Namazian M, Coote ML.

J Comput Chem. 2011 Apr 15;32(5):797-809. doi: 10.1002/jcc.21658. Epub 2010 Oct 12.

PMID:
20941736
18.

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer.

Sinnokrot MO, Valeev EF, Sherrill CD.

J Am Chem Soc. 2002 Sep 11;124(36):10887-93.

PMID:
12207544
19.

The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree-Fock reference.

Shen J, Kou Z, Xu E, Li S.

J Chem Phys. 2011 Jan 28;134(4):044134. doi: 10.1063/1.3541250.

PMID:
21280714
20.

Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions.

Takatani T, David Sherrill C.

Phys Chem Chem Phys. 2007 Dec 14;9(46):6106-14. doi: 10.1039/b709669k. Epub 2007 Oct 11.

PMID:
18167585

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