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1.
A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene.
J Comput Chem
; 45(18): 1587-1602, 2024 Jul 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-38517313
2.
Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2 SCH2 ) to ethylene and acetylene. A comparison with (valence) isoelectronic O3 , SO2 , CH2 OO and CH2 SO.
J Comput Chem
; 43(21): 1420-1433, 2022 Aug 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-35662073
3.
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection.
J Phys Chem A
; 126(15): 2373-2387, 2022 Apr 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-35384666
4.
In Vitro and In Silico Vibrational-Rotational Spectroscopic Characterization of the Next-Generation Refrigerant HFO-1123.
J Phys Chem A
; 126(32): 5328-5342, 2022 Aug 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-35930010
5.
Correcting the Experimental Enthalpies of Formation of Some Members of the Biologically Significant Sulfenic Acids Family.
J Phys Chem A
; 126(36): 6091-6109, 2022 Sep 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-36044372
6.
Isomerization and Fragmentation Reactions on the [C2SH4] Potential Energy Surface: The Metastable Thione S-Methylide Isomer.
J Org Chem
; 86(3): 2941-2956, 2021 Feb 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-33501826
7.
Reinvestigation of the Deceptively Simple Reaction of Toluene with OH and the Fate of the Benzyl Radical: The "Hidden" Routes to Cresols and Benzaldehyde.
J Phys Chem A
; 124(28): 5917-5930, 2020 Jul 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-32543200
8.
Computational Evidence Suggests That 1-Chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-Chloroethanol into Acetaldehyde and HCl.
J Phys Chem A
; 123(10): 1983-1998, 2019 Mar 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-30794424
9.
Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry.
J Chem Theory Comput
; 19(12): 3526-3537, 2023 Jun 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-37255278
10.
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates.
J Chem Theory Comput
; 17(8): 4913-4928, 2021 Aug 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-34228935
11.
Effect of halogenation on the mechanism of the atmospheric reactions between methylperoxy radicals and NO. A computational study.
J Phys Chem A
; 113(15): 3545-54, 2009 Apr 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-19301893
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