Detalhe da pesquisa
1.
Can simple 'molecular' corrections outperform projector augmented-wave density functional theory in the prediction of 35 Cl electric field gradient tensor parameters for chlorine-containing crystalline systems?
Magn Reson Chem
; 62(3): 156-168, 2024 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-37950622
2.
Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst.
J Am Chem Soc
; 144(23): 10270-10281, 2022 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-35642739
3.
Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints.
J Am Chem Soc
; 141(42): 16624-16634, 2019 10 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31117663
4.
Structural Insights from 59 Co Solid-State NMR Experiments on Organocobalt(I) Catalysts.
Chemphyschem
; 19(2): 227-236, 2018 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-29120533
5.
Elucidating an Amorphous Form Stabilization Mechanism for Tenapanor Hydrochloride: Crystal Structure Analysis Using X-ray Diffraction, NMR Crystallography, and Molecular Modeling.
Mol Pharm
; 15(4): 1476-1487, 2018 04 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-29490140
6.
Three-Dimensional Structure Determination of Surface Sites.
J Am Chem Soc
; 139(2): 849-855, 2017 01 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-27997167
7.
Does Z' equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disease.
Phys Chem Chem Phys
; 19(25): 16650-16661, 2017 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28621371
8.
Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings.
J Phys Chem A
; 121(21): 4103-4113, 2017 Jun 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28475331
9.
Cooperative Effect of Monopodal Silica-Supported Niobium Complex Pairs Enhancing Catalytic Cyclic Carbonate Production.
J Am Chem Soc
; 137(24): 7728-39, 2015 Jun 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-25950495
10.
Polymorphs of Theophylline Characterized by DNP Enhanced Solid-State NMR.
Mol Pharm
; 12(11): 4146-53, 2015 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-26393368
11.
Solid-state (185/187)Re NMR and GIPAW DFT study of perrhenates and Re2(CO)10: chemical shift anisotropy, NMR crystallography, and a metal-metal bond.
Phys Chem Chem Phys
; 17(15): 10118-34, 2015 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25790263
12.
WMe6 tamed by silica: ≡Si-O-WMe5 as an efficient, well-defined species for alkane metathesis, leading to the observation of a supported W-methyl/methylidyne species.
J Am Chem Soc
; 136(3): 1054-61, 2014 Jan 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-24369727
13.
Dynamic nuclear polarization enhanced NMR spectroscopy for pharmaceutical formulations.
J Am Chem Soc
; 136(6): 2324-34, 2014 Feb 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-24410528
14.
Calcium-43 chemical shift and electric field gradient tensor interplay: a sensitive probe of structure, polymorphism, and hydration.
Phys Chem Chem Phys
; 16(26): 13340-59, 2014 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24874995
15.
Multinuclear Solid-State Magnetic Resonance as a Sensitive Probe of Structural Changes upon the Occurrence of Halogen Bonding in Co-crystals.
Chemistry
; 19(36): 11949-62, 2013 Sep 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-23893705
16.
Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy.
Phys Chem Chem Phys
; 15(21): 8069-80, 2013 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23503809
17.
QUEST-QUadrupolar Exact SofTware: a fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei.
Solid State Nucl Magn Reson
; 45-46: 36-44, 2012.
Artigo
em Inglês
| MEDLINE | ID: mdl-22763585
18.
Definitive solid-state 185/187Re NMR spectral evidence for and analysis of the origin of high-order quadrupole-induced effects for I=5/2.
Phys Chem Chem Phys
; 13(27): 12413-20, 2011 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21629964
19.
Solid-state (127)I NMR and GIPAW DFT study of metal iodides and their hydrates: structure, symmetry, and higher-order quadrupole-induced effects.
J Phys Chem A
; 114(40): 10810-23, 2010 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-20860347
20.
Solid-state (79/81)Br NMR and gauge-including projector-augmented wave study of structure, symmetry, and hydration state in alkaline earth metal bromides.
J Phys Chem A
; 114(5): 2102-16, 2010 Feb 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-20085261