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1.
Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character.
J Chem Theory Comput
; 20(6): 2520-2537, 2024 Mar 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-38488640
2.
Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines.
J Mol Model
; 27(3): 84, 2021 Feb 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-33594575
3.
Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study.
J Mol Model
; 27(9): 248, 2021 Aug 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-34387742
4.
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation.
J Mol Graph Model
; 109: 108036, 2021 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-34614454
5.
A DFT study of the double (3 + 2) cycloaddition of nitrile oxides and allenoates for the formation of spirobiisoxazolines.
J Mol Graph Model
; 109: 108033, 2021 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-34534890
6.
Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study.
J Mol Model
; 27(10): 287, 2021 Sep 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-34532750
7.
Investigating the regio-, stereo-, and enantio-selectivities of the 1,3-dipolar cycloaddition reaction of C-cyclopropyl-N-phenylnitrone derivatives and benzylidenecyclopropane derivatives: A DFT study.
J Mol Graph Model
; 100: 107672, 2020 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-32659628
8.
(3 + 2) cycloaddition reaction of 7-isopropylidenebenzonorbornadiene and diazomethane derivatives: A theoretical study.
J Mol Graph Model
; 101: 107713, 2020 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-32882633
9.
Peri-, Chemo-, Regio-, Stereo- and Enantio-Selectivities of 1,3-dipolar cycloaddition reaction of C,N-Disubstituted nitrones with disubstituted 4-methylene-1,3-oxazol-5(4H)- one: A quantum mechanical study.
J Mol Graph Model
; 97: 107542, 2020 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-32004806
10.
Correction to "Performance of Density Functionals for Excited-State Properties of Isolated Chromophores and Exciplexes: Emission Spectra, Solvatochromic Shifts, and Charge-Transfer Character".
J Chem Theory Comput
; 2024 Jun 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-38832508
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