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Nelaine Mora-Diez
Nelaine Mora-Diez
Dirección de correo verificada de tru.ca - Página principal
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On the importance of prereactive complexes in molecule− radical reactions: Hydrogen abstraction from aldehydes by OH
JR Alvarez-Idaboy, N Mora-Diez, RJ Boyd, A Vivier-Bunge
Journal of the American Chemical Society 123 (9), 2018-2024, 2001
2852001
A quantum chemical and classical transition state theory explanation of negative activation energies in OH addition to substituted ethenes
JR Alvarez-Idaboy, N Mora-Diez, A Vivier-Bunge
Journal of the American Chemical Society 122 (15), 3715-3720, 2000
2552000
Computational Determination of Aqueous pKa Values of Protonated Benzimidazoles (Part 1)
TN Brown, N Mora-Diez
The Journal of Physical Chemistry B 110 (18), 9270-9279, 2006
1582006
The mechanism of the Baeyer–Villiger rearrangement: quantum chemistry and TST study supported by experimental kinetic data
JR Alvarez-Idaboy, L Reyes, N Mora-Diez
Organic & Biomolecular Chemistry 5 (22), 3682-3689, 2007
1122007
The Baeyer–Villiger reaction: solvent effects on reaction mechanisms
N Mora-Diez, S Keller, JR Alvarez-Idaboy
Organic & Biomolecular Chemistry 7 (18), 3682-3690, 2009
772009
Correlation of aqueous pKa values of carbon acids with theoretical descriptors: A DFT study
IE Charif, SM Mekelleche, D Villemin, N Mora-Diez
Journal of Molecular Structure: THEOCHEM 818 (1-3), 1-6, 2007
582007
A quantum chemical and TST study of the OH hydrogen-abstraction reaction from substituted aldehydes: FCHO and ClCHO
N Mora-Diez, JR Alvarez-Idaboy, RJ Boyd
The Journal of Physical Chemistry A 105 (39), 9034-9039, 2001
492001
Second-harmonic generation optical activity of a polypeptide α-helix at the air∕ water interface
SA Mitchell, RA McAloney, D Moffatt, N Mora-Diez, MZ Zgierski
The Journal of chemical physics 122 (11), 2005
472005
Ab initio study of solvent effects on the acetohydroxamic acid deprotonation processes
N Mora-Diez, ML Senent, B Garcia
Chemical Physics 324 (2-3), 350-358, 2006
432006
Theoretical study of deuterium isotope effects on acid–base equilibria under ambient and hydrothermal conditions
N Mora-Diez, Y Egorova, H Plommer, PR Tremaine
RSC Advances 5 (12), 9097-9109, 2015
312015
A Computational Study of the Kinetics of the NO3 Hydrogen-Abstraction Reaction from a Series of Aldehydes (XCHO:  X = F, Cl, H, CH3)
N Mora-Diez, RJ Boyd
The Journal of Physical Chemistry A 106 (2), 384-394, 2002
292002
Substituent effects in the Baeyer–Villiger reaction of acetophenones: a theoretical study
L Reyes, JR Alvarez‐Idaboy, N Mora‐Diez
Journal of Physical Organic Chemistry 22 (7), 643-649, 2009
282009
Thermodynamic stability of PFOS: M06-2X and B3LYP comparison
T Giroday, MM Montero-Campillo, N Mora-Diez
Computational and Theoretical Chemistry 1046, 81-92, 2014
242014
Thermodynamic Stability of Neutral and Anionic PFOS: A Gas-Phase, n-Octanol, and Water Theoretical Study
MM Montero-Campillo, N Mora-Diez, AM Lamsabhi
The Journal of Physical Chemistry A 114 (37), 10148-10155, 2010
242010
Novel approach for predicting partition coefficients of linear perfluorinated compounds
A Hidalgo, N Mora-Diez
Theoretical Chemistry Accounts 135, 1-11, 2016
232016
Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: quantum calculation and SMD simulations
S Tolosa, N Mora-Diez, A Hidalgo, JA Sansón
RSC Advances 4 (84), 44757-44768, 2014
232014
Acid-catalyzed nucleophilic additions to carbonyl groups: is the accepted mechanism the rule or an exception?
L Reyes, I Nicolás-Vázquez, N Mora-Diez, JR Alvarez-Idaboy
The Journal of Organic Chemistry 78 (6), 2327-2335, 2013
192013
Theoretical study of the iron complexes with lipoic and dihydrolipoic acids: Exploring secondary antioxidant activity
R Monreal-Corona, J Biddlecombe, A Ippolito, N Mora-Diez
Antioxidants 9 (8), 674, 2020
172020
Theoretical study of the copper complexes with aminoguanidine: investigating secondary antioxidant activity
G García-Díez, R Ramis, N Mora-Diez
ACS omega 5 (24), 14502-14512, 2020
152020
Theoretical study of the iron complexes with aminoguanidine: investigating secondary antioxidant activity
G García-Díez, N Mora-Diez
Antioxidants 9 (8), 756, 2020
142020
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