Detalhe da pesquisa
1.
Step-by-step from amorphous phosphate to nano-structured calcium hydroxyapatite: monitoring by solid-state 1H and 31P NMR and spin dynamics.
Phys Chem Chem Phys;
24(31): 18952-18965, 2022 Aug 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35916288
2.
CP MAS kinetics in soft matter: Spin diffusion, local disorder and thermal equilibration in poly(2-hydroxyethyl methacrylate).
Solid State Nucl Magn Reson;
105: 101641, 2020 Feb.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31887667
3.
Molecular aggregation in liquid acetic acid: insight from molecular dynamics/quantum mechanics modelling of structural and NMR properties.
Phys Chem Chem Phys;
21(27): 14811-14820, 2019 Jul 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31225541
4.
Electron paramagnetic resonance of a copper doped [(CH3)2NH2][Zn(HCOO)3] hybrid perovskite framework.
Phys Chem Chem Phys;
20(17): 12097-12105, 2018 May 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29676417
5.
Aqueous acidities of primary benzenesulfonamides: Quantum chemical predictions based on density functional theory and SMD.
J Comput Chem;
36(29): 2158-67, 2015 Nov 05.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26154878
6.
Probing structural and dynamic properties of MAPbCl3 hybrid perovskite using Mn2+ EPR.
Dalton Trans;
53(17): 7292-7302, 2024 Apr 30.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38587489
7.
A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.
Phys Chem Chem Phys;
15(5): 1621-31, 2013 Feb 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-23247548
8.
NMR spin-spin coupling constants in polymethine dyes as polarity indicators.
Chemistry;
18(37): 11677-84, 2012 Sep 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22887687
9.
Hydrogen bonding in pyridine N-oxide/acid systems: proton transfer and fine details revealed by FTIR, NMR, and X-ray diffraction.
J Phys Chem A;
116(34): 8753-61, 2012 Aug 30.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22876848
10.
Computational protocols for prediction of solute NMR relative chemical shifts. a case study of L-tryptophan in aqueous solution.
J Comput Chem;
32(13): 2853-64, 2011 Oct.
Artigo
em Inglês
| MEDLINE
| ID: mdl-21732391
11.
Solid-State NMR and Impedance Spectroscopy Study of Spin Dynamics in Proton-Conducting Polymers: An Application of Anisotropic Relaxing Model.
J Phys Chem B;
125(45): 12592-12602, 2021 11 18.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34748346
12.
Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1H NMR Experimental and QM/MD Study.
J Phys Chem B;
125(48): 13255-13266, 2021 12 09.
Artigo
em Inglês
| MEDLINE
| ID: mdl-34806880
13.
On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions.
Phys Chem Chem Phys;
12(3): 761-8, 2010 Jan 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-20066363
14.
NMR and quantum chemistry study of mesoscopic effects in ionic liquids.
J Phys Chem A;
114(16): 5365-71, 2010 Apr 29.
Artigo
em Inglês
| MEDLINE
| ID: mdl-20353248
15.
Computational NMR Study of Ion Pairing of 1-Decyl-3-methyl-imidazolium Chloride in Molecular Solvents.
J Phys Chem B;
124(47): 10776-10786, 2020 11 25.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33183008
16.
NMR and DFT study on media effects on proton transfer in hydrogen bonding: concept of molecular probe with an application to ionic and super-polar liquids.
Phys Chem Chem Phys;
11(38): 8592-600, 2009 Oct 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-19774292
17.
Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics.
J Chem Phys;
130(13): 134508, 2009 Apr 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-19355752
18.
NMR, Raman, and DFT Study of Lyotropic Chromonic Liquid Crystals of Biomedical Interest: Tautomeric Equilibrium and Slow Self-Assembling in Sunset Yellow Aqueous Solutions.
J Phys Chem B;
122(12): 3047-3055, 2018 03 29.
Artigo
em Inglês
| MEDLINE
| ID: mdl-29489366
19.
Determination of critical indices by "slow" spectroscopy: NMR shifts by statistical thermodynamics and density functional theory calculations.
J Phys Chem B;
111(10): 2523-32, 2007 Mar 15.
Artigo
em Inglês
| MEDLINE
| ID: mdl-17309288
20.
1H NMR and DFT study of proton exchange in heterogeneous structures of pyridine-N-oxide/HCl/DCl/H2O.
Spectrochim Acta A Mol Biomol Spectrosc;
61(5): 835-9, 2005 Mar.
Artigo
em Inglês
| MEDLINE
| ID: mdl-15683786