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 | 285 | 2001 |
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 | 258 | 2000 |
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 | 159 | 2006 |
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 | 112 | 2007 |
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 | 77 | 2009 |
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 | 57 | 2007 |
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 | 49 | 2001 |
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 | 48 | 2005 |
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 | 43 | 2006 |
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 | 31 | 2015 |
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 | 29 | 2002 |
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 | 28 | 2009 |
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 | 26 | 2014 |
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 | 24 | 2010 |
Novel approach for predicting partition coefficients of linear perfluorinated compounds A Hidalgo, N Mora-Diez Theoretical Chemistry Accounts 135, 1-11, 2016 | 23 | 2016 |
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 | 23 | 2014 |
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 | 19 | 2013 |
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 | 17 | 2020 |
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 | 15 | 2020 |
Theoretical study of the iron complexes with aminoguanidine: investigating secondary antioxidant activity G García-Díez, N Mora-Diez Antioxidants 9 (8), 756, 2020 | 14 | 2020 |