Melo JI - Search Results

1

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. Melo JI, et al. J Chem Phys. 2004 Oct 8;121(14):6798-808. doi: 10.1063/1.1787495. J Chem Phys. 2004. PMID: 15473737

2

Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: analysis of contributions from localized orbitals.

Gómez SS, Melo JI, Romero RH, Aucar GA, de Azúa MR. Gómez SS, et al. Among authors: melo ji. J Chem Phys. 2005 Feb 8;122(6):064103. doi: 10.1063/1.1845391. J Chem Phys. 2005. PMID: 15740363

3

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.

Melo JI, Ruiz de Azúa MC, Peralta JE, Scuseria GE. Melo JI, et al. J Chem Phys. 2005 Nov 22;123(20):204112. doi: 10.1063/1.2133730. J Chem Phys. 2005. PMID: 16351245

4

Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties.

Zaccari DG, Ruiz de Azúa MC, Melo JI, Giribet CG. Zaccari DG, et al. Among authors: melo ji. J Chem Phys. 2006 Feb 7;124(5):054103. doi: 10.1063/1.2162541. J Chem Phys. 2006. PMID: 16468847

5

Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties.

Roura PG, Melo JI, Ruiz de Azúa MC, Giribet CG. Roura PG, et al. Among authors: melo ji. J Chem Phys. 2006 Aug 14;125(6):64107. doi: 10.1063/1.2244572. J Chem Phys. 2006. PMID: 16942273

6

Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit-Pauli spinors.

Zaccari D, Melo JI, Ruiz de Azúa MC, Giribet CG. Zaccari D, et al. Among authors: melo ji. J Chem Phys. 2009 Feb 28;130(8):084102. doi: 10.1063/1.3063639. J Chem Phys. 2009. PMID: 19256592

7

NMR nuclear magnetic shielding anisotropy of linear molecules within the linear response within the elimination of the small component approach.

Ruiz de Azúa M, Giribet CG, Melo JI. Ruiz de Azúa M, et al. Among authors: melo ji. J Chem Phys. 2011 Jan 21;134(3):034123. doi: 10.1063/1.3528717. J Chem Phys. 2011. PMID: 21261346

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. Arcisauskaite V, et al. Among authors: melo ji. J Chem Phys. 2011 Jul 28;135(4):044306. doi: 10.1063/1.3608153. J Chem Phys. 2011. PMID: 21806118

9

Relativistic effects on nuclear magnetic shieldings of CH(n)X(4-n) and CHXYZ (X, Y, Z = H, F, Cl, Br, I).

Melo JI, Maldonado AF, Aucar GA. Melo JI, et al. J Chem Phys. 2012 Dec 7;137(21):214319. doi: 10.1063/1.4768470. J Chem Phys. 2012. PMID: 23231243

10

Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X = H,F,Cl,Br,I) compounds.

Aucar IA, Gómez SS, Melo JI, Giribet CC, Ruiz de Azúa MC. Aucar IA, et al. Among authors: melo ji. J Chem Phys. 2013 Apr 7;138(13):134107. doi: 10.1063/1.4796461. J Chem Phys. 2013. PMID: 23574208 Free article.

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