Detalhe da pesquisa
1.
Predicting 51V nuclear magnetic resonance observables in molecular crystals.
Magn Reson Chem
; 62(6): 416-428, 2024 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-38114304
2.
Do Models beyond Hybrid Density Functionals Increase the Agreement with Experiment for Predicted NMR Chemical Shifts or Electric Field Gradient Tensors in Organic Solids?
J Phys Chem A
; 127(12): 2846-2858, 2023 Mar 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-36940431
3.
Benchmark accuracy of predicted NMR observables for quadrupolar 14 N and 17 O nuclei in molecular crystals.
Magn Reson Chem
; 61(4): 253-267, 2023 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-36567433
4.
Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections.
Solid State Nucl Magn Reson
; 122: 101832, 2022 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36198253
5.
Modeling Small Structural and Environmental Differences in Solids with 15 Nâ NMR Chemical Shift Tensors.
Chemphyschem
; 22(10): 1008-1017, 2021 05 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-33604988
6.
Accurate fragment-based 51-V chemical shift predictions in molecular crystals.
Solid State Nucl Magn Reson
; 114: 101733, 2021 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-34082261
7.
Systematic review of HIV treatment adherence research among people who inject drugs in the United States and Canada: evidence to inform pre-exposure prophylaxis (PrEP) adherence interventions.
BMC Public Health
; 19(1): 31, 2019 Jan 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-30621657
8.
Measuring and modeling anisotropy in the NMR of solids.
Magn Reson Chem
; 62(3): 124, 2024 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-38342750
9.
Structure-Activity Relationships of 7-Substituted Dimethyltyrosine-Tetrahydroisoquinoline Opioid Peptidomimetics.
Molecules
; 24(23)2019 Nov 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-31779072
10.
Accurate 13-C and 15-N molecular crystal chemical shielding tensors from fragment-based electronic structure theory.
Solid State Nucl Magn Reson
; 96: 10-18, 2018 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30273904
11.
Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography.
Acc Chem Res
; 49(11): 2501-2508, 2016 11 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27754668
12.
Measuring and Modeling Highly Accurate 15 N Chemical Shift Tensors in a Peptide.
Chemphyschem
; 18(16): 2225-2232, 2017 Aug 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-28589651
13.
Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.
Phys Chem Chem Phys
; 18(31): 21686-709, 2016 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27431490
14.
Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systems.
J Biomol NMR
; 62(3): 327-40, 2015 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-25993979
15.
Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.
J Chem Phys
; 143(10): 102809, 2015 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26374002
16.
Dipole-mediated rectification of intramolecular photoinduced charge separation and charge recombination.
J Am Chem Soc
; 136(37): 12966-73, 2014 Sep 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-25162490
17.
Selective anion sensing in high salt water via a remote indicator displacement assay.
Chem Commun (Camb)
; 59(50): 7819-7822, 2023 Jun 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37272374
18.
Recent Human Papillomavirus Vaccination is Associated with a Lower Risk of COVID-19: A US Database Cohort Study.
Drugs
; 83(7): 621-632, 2023 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-37162705
19.
Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory.
Front Chem
; 9: 751711, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-34692646
20.
Bridging photochemistry and photomechanics with NMR crystallography: the molecular basis for the macroscopic expansion of an anthracene ester nanorod.
Chem Sci
; 12(1): 453-463, 2020 Oct 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-34163608