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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.
T- and pH-dependent OH radical reaction kinetics with glycine, alanine, serine, and threonine in the aqueous phase.
Phys Chem Chem Phys
; 24(18): 11054-11065, 2022 May 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-35471651
4.
Degradation mechanism of 2-fluoropropene by Cl atoms: experimental and theoretical products distribution studies.
Phys Chem Chem Phys
; 24(8): 5094-5108, 2022 Feb 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-35147616
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.
Experimental and Theoretical Kinetic Studies of the Ozonolysis of Selected Allyl Sulfides (H2CâCHCH2SR, R = CH3, CH3CH2): The Effect of Nascent OH Radicals.
J Phys Chem A
; 126(38): 6751-6761, 2022 Sep 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-36112102
7.
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
8.
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
9.
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
10.
Structural insights into human microsomal epoxide hydrolase by combined homology modeling, molecular dynamics simulations, and molecular docking calculations.
Proteins
; 85(4): 720-730, 2017 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-28120429
11.
Unexpected high yield of acrolein underlies the importance of the hydrogen-abstraction mechanism in photooxidation of allyl methyl sulfide (AMS).
Chemosphere
; 354: 141693, 2024 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-38508461
12.
Atmospheric oxidation of furanones by â¢OH and â¢Cl radicals: In situ FTIR rate coefficient determinations, SAR and theoretical studies.
Chemosphere
; 338: 139500, 2023 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-37480954
13.
Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase.
Proc Natl Acad Sci U S A
; 105(6): 1844-8, 2008 Feb 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-18250329
14.
Mechanism of the organocatalyzed decarboxylative Knoevenagel-Doebner reaction. A theoretical study.
J Phys Chem A
; 114(50): 13086-92, 2010 Dec 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-21105640
15.
Calculation of the Geometries and Infrared Spectra of the Stacked Cofactor Flavin Adenine Dinucleotide (FAD) as the Prerequisite for Studies of Light-Triggered Proton and Electron Transfer.
Biomolecules
; 10(4)2020 04 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-32283685
16.
Theoretical study of the reactions of the hydroselenyl radical (HSeâ) with the selenenic radical (HSeOâ).
J Mol Model
; 24(1): 3, 2017 Dec 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-29209850
17.
From science-fiction to present life: Comment on "A never-ending story in the sky: The secrets of chemical evolution" by C. Puzzarini and V. Barone.
Phys Life Rev
; 32: 121-123, 2020 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-31582287
18.
Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates.
Comput Biol Chem
; 49: 14-22, 2014 Apr.
Artículo
en Inglés
| MEDLINE | ID: mdl-24530814
19.
Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivatives.
J Mol Model
; 20(6): 2254, 2014 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-24881000
20.
In-silico nanobio-design. A new frontier in computational biology.
Curr Top Med Chem
; 7(15): 1537-40, 2007.
Artículo
en Inglés
| MEDLINE | ID: mdl-17897041