Detalhe da pesquisa
1.
Improving a Methane C-H Activation Complex by Metal and Ligand Alterations from Computational Results.
Inorg Chem
; 62(13): 5058-5066, 2023 Apr 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-36946599
2.
Structural-Functional Properties of Asymmetric Fluoro-Alkoxy Substituted Benzothiadiazole Homopolymers with Flanked Chalcogen-Based Heterocycles.
Macromol Rapid Commun
; 44(4): e2200731, 2023 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-36285613
3.
The Chemistry of Short-Lived α-Fluorocarbocations.
J Org Chem
; 86(5): 3882-3889, 2021 03 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-33615796
4.
Delayed Linker Addition (DLA) Synthesis for Hybrid SOD ZIFs with Unsubstituted Imidazolate Linkers for Propylene/Propane and n-Butane/i-Butane Separations.
Angew Chem Int Ed Engl
; 60(18): 10103-10111, 2021 Apr 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-33620755
5.
Tunable model promoters in DFT simulations of catalysts.
J Comput Chem
; 40(19): 1752-1757, 2019 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30901501
6.
What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules.
J Comput Chem
; 39(18): 1158-1167, 2018 07 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29271503
7.
Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study.
Phys Chem Chem Phys
; 20(7): 4879-4892, 2018 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29384175
8.
When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis.
J Chem Phys
; 148(24): 244106, 2018 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29960315
9.
Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control.
Inorg Chem
; 56(15): 9264-9272, 2017 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28707881
10.
Ancillary Ligand Effects upon the Photochemistry of Mn(bpy)(CO)3X Complexes (X = Br-, PhCC-).
Inorg Chem
; 56(18): 11244-11253, 2017 Sep 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-28872840
11.
Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.
J Chem Phys
; 146(23): 234103, 2017 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28641433
12.
Ligand Displacement Reaction Paths in a Diiron Hydrogenase Active Site Model Complex.
Chemistry
; 22(36): 12752-60, 2016 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-27482938
13.
Computational Study of the Palladium-Catalyzed Carbonylative Synthesis of Aromatic Acid Chlorides: The Synergistic Effect of PtBu3 and CO on Reductive Elimination.
Chemistry
; 22(42): 15107-15118, 2016 Oct 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-27608423
14.
Nickel Bis(diselenolene) as a Catalyst for Olefin Purification.
Inorg Chem
; 55(20): 10182-10191, 2016 Oct 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-27678083
15.
Catalysis and Mechanism of H2 Release from Amine-Boranes by Diiron Complexes.
Inorg Chem
; 55(2): 964-73, 2016 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-26716767
16.
Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes.
J Phys Chem A
; 120(38): 7561-8, 2016 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-27575946
17.
Cyclopalladation and reactivity of amino esters through C-H bond activation: experimental, kinetic, and density functional theory mechanistic studies.
Chemistry
; 19(51): 17398-412, 2013 Dec 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-24227749
18.
Light-enhanced displacement of methyl acrylate from iron carbonyl: investigation of the reactive intermediate via rapid-scan Fourier transform infrared and computational studies.
Inorg Chem
; 52(21): 12655-60, 2013 Nov 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-24128341
19.
MicotoXilico: An Interactive Database to Predict Mutagenicity, Genotoxicity, and Carcinogenicity of Mycotoxins.
Toxins (Basel)
; 15(6)2023 05 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37368656
20.
Time resolved infrared spectroscopy: kinetic studies of weakly binding ligands in an iron-iron hydrogenase model compound.
Inorg Chem
; 51(13): 7362-9, 2012 Jul 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-22680284