Detalhe da pesquisa
1.
Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity.
J Phys Chem A
; 128(10): 1902-1912, 2024 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38437616
2.
Electron Spin-Dependent Electrocatalysis for the Oxygen Reduction Reaction in a Chiro-Self-Assembled Iron Phthalocyanine Device.
Angew Chem Int Ed Engl
; 63(4): e202315146, 2024 Jan 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37953459
3.
High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions.
J Phys Chem A
; 127(4): 956-965, 2023 Feb 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-36689320
4.
The transition state region in nonsynchronous concerted reactions.
J Chem Phys
; 158(8): 084109, 2023 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36859077
5.
How Does Electronic Activity Drive Chemical Reactions? Insights from the Reaction Electronic Flux for the Conversion of Dopamine into Norepinephrine.
J Phys Chem A
; 126(26): 4156-4163, 2022 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35748576
6.
Contrasting the Mechanism of H2 Activation by Monomeric and Potassium-Stabilized Dimeric AlI Complexes: Do Potassium Atoms Exert any Cooperative Effect?
Chemistry
; 27(69): 17369-17378, 2021 Dec 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34613646
7.
Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions.
Chemphyschem
; 22(19): 1976-1988, 2021 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34293240
8.
Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory.
J Phys Chem A
; 125(48): 10379-10391, 2021 Dec 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34812036
9.
Diels-Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux.
J Comput Chem
; 41(23): 2022-2032, 2020 09 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32585758
10.
A statistical thermodynamics view of electron density polarisation: application to chemical selectivity.
Phys Chem Chem Phys
; 22(41): 23553-23562, 2020 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33073279
11.
Spectral Decomposition of the Reaction Force Constant.
J Phys Chem A
; 124(12): 2372-2379, 2020 Mar 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-32126764
12.
Formation of Formic Acid Derivatives through Activation and Hydroboration of CO2 by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts.
J Phys Chem A
; 124(6): 1121-1133, 2020 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-31948229
13.
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene.
Phys Chem Chem Phys
; 21(9): 5039-5048, 2019 Feb 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-30762038
14.
Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement.
J Org Chem
; 83(11): 5969-5974, 2018 06 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29486121
15.
Mechanistic details of ethylene polymerization reaction using methallyl nickel(ii) catalysts.
Phys Chem Chem Phys
; 20(35): 22915-22925, 2018 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30152509
16.
ETS-NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water.
J Comput Chem
; 38(24): 2076-2087, 2017 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28718926
17.
The influence of the metal cations and microhydration on the reaction trajectory of the N3 â O2 thymine proton transfer: Quantum mechanical study.
J Comput Chem
; 38(31): 2680-2692, 2017 12 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28925001
18.
Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions.
Chemistry
; 23(54): 13360-13368, 2017 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28593693
19.
The Role of Co-Activation and Ligand Functionalization in Neutral Methallyl Nickel(II) Catalysts for Ethylene Oligomerization and Polymerization.
Chemistry
; 23(42): 10167-10176, 2017 Jul 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-28543880
20.
High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation.
Phys Chem Chem Phys
; 19(13): 8989-8999, 2017 Mar 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-28303270