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Last updated: January 28, 2019
R. Ramis, R. Casasnovas, J. Ortega-Castro, J. Frau, J. R. Álvarez-Idaboy, N. Mora-Diez*
Modelling the Repair of Carbon-Centered Protein Radicals by the Antioxidants Glutathione and Trolox
New J. Chem., 2019, 43, 2085-2097.
R. Ramis, R. Casasnovas, L. Mariño, J. Frau, M. Adrover, B. Vilanova, N. Mora-Diez*, J. Ortega-Castro*
A DFT Study of the Free-Radical Scavenging Activity of Aminoguanidine
Int. J. Quantum Chem., 2019, in press (accepted on Jan 25).
A. Romero-Silva, N. Mora-Diez*, J. R. Alvarez-Idaboy*
Theoretical Study of the Reactivity and Selectivity of Various Free Radicals with Cysteine Residues
ACS Omega, 2018, 3, 16519-16528.
R. Castañeda-Arriaga, J. R. Alvarez-Idaboy*, N. Mora-Diez*
Theoretical Study of the Copper Complexes with Lipoic and Dihydrolipoic Acids
RSC Adv., 2016, 6, 107924-107932.
S. Tolosa*, A. Hidalgo, J.A. Sansón, N. Mora-Diez*
Theo. Chem. Acc., 2016, 135, 251 (10 pages). (corrected)
R. Castañeda-Arriaga, A. Domínguez-Castro, J. Lee, J. R. Alvarez-Idaboy*, N. Mora-Diez*
Chemical Repair of Protein Carbon-Centred Radicals: Long-Distance Dynamic Factors
Can. J. Chem., 2016, 94, 1119-1126 (invited paper for a special issue dedicated to Professors Russell Boyd and Arvi Rauk).
A. Hidalgo, N. Mora-Diez*
Novel Approach for Predicting Partition Coefficients of Linear Perfluorinated Compounds
Theo. Chem. Acc., 2016, 135, 18 (11 pages).
R. Castañeda-Arriaga, N. Mora-Diez*, J. R. Alvarez-Idaboy*
RCS Adv., 2015, 5, 96714-96719.
A. Hidalgo, T. Giroday, N. Mora-Diez*
Thermodynamic Stability of Neutral and Anionic PFOAs
Theo. Chem. Acc., 2015, 134, 124 (15 pages).
N. Mora-Diez*, Y. Egorova, H. Plommer, P. Tremaine
RSC Adv., 2015, 5, 9097-9109.
S. Tolosa*, N. Mora-Díez*, A. Hidalgo, J. Sansón
RCS Adv., 2014, 4, 44757-44768.
T. Giroday, M. M. Montero-Campillo, N. Mora-Diez*
Thermodynamic Stability of PFOS: M06-2X and B3LYP Comparison
Comput. Theor. Chem. 2014, 1046, 81-92.
B. Messaoudi, S.M. Mekelleche, N. Mora-Diez*
Theoretical Study of the Complex Reaction of O(3P) with Cis-2-Butene
Theo. Chem. Acc. 2013, 132, 1394 (7 pages).
B. Messaoudi, S.M. Mekelleche, J.R. Alvarez-Idaboy, N. Mora-Diez*
Theoretical Study of the Complex Reaction of O(3P) with Trans-2-Butene
Theo. Chem. Acc. 2013, 132, 1366 (7 pages).
L. Reyes, I. Nicolas, N. Mora-Diez*, J. R. Alvarez-Idaboy*
J. Org. Chem. 2013, 78, 2327-2335.
B. Messaoudi, S.M. Mekelleche*, N. Mora-Diez
J. Theo. Comp. Chem. 2012, 11, 527-535.
M. M. Montero-Campillo, N. Mora-Diez*, A. M. Lamsabhi
J. Phys. Chem. A 2010, 114, 10148-10155.
C. Morera-Boado, N. Mora-Diez, L. Montero-Cabrera, E. Alonso-Becerra, R. González-Jonte, J.M. García de la Vega*
Interaction of Brassinolide with Essential Amino Acid Residues: A Theoretical Approach
J. Mol. Graph. Mod. 2010, 28, 604-611.
N. Mora-Diez*, S. Keller, J.R. Alvarez-Idaboy*
The Baeyer-Villiger Reaction: Solvent Effects on Reaction Mechanisms
Org. Biomol. Chem. 2009, 7, 3682-3690.
L. Reyes*, J.R. Alvarez-Idaboy, N. Mora-Diez
Substituent Effects in the Baeyer-Villiger Reaction of Aromatic Ketones: A Theoretical Study
J. Phys. Org. Chem. 2009, 22, 643-649.
J.R. Alvarez-Idaboy*, L. Reyes, N. Mora-Diez
Org. Biomol. Chem. 2007, 5, 3682-3689.
I.E. Charif, S.M. Mekelleche*, D. Villemin, N. Mora-Diez
Correlation of Aqueous pKa Values of Carbon Acids with Theoretical Descriptors: A DFT Study
J. Mol. Struct (Theochem) 2007, 818, 1-6.
T.N. Brown, N. Mora-Diez*
Computational Determination of Aqueous pKa Values of Protonated Benzimidazoles (Part 2)
J. Phys. Chem. B 2006, 110, 20546-20554.
T.N. Brown, N. Mora-Diez*
Computational Determination of Aqueous pKa Values of Protonated Benzimidazoles (Part 1)
J. Phys. Chem. B 2006, 110, 9270-9279.
N. Mora-Diez, M.L. Senent*, B. García
Ab Initio Study of the Solvent Effects on the Acetohydroxamic Acid Deprotonation Processes
Chem. Phys. 2006, 324, 350-358.
S.A. Mitchell*, R.A. McAloney, D. Moffatt, N. Mora-Diez, M.Z. Zgierski,
Second-harmonic generation optical activity of a polypeptide α-helix at the air/water interface
J. Chem. Phys. 2005, 122, 114707.
N. Mora-Diez, R.J. Boyd*
J. Phys. Chem. A 2002, 106, 384-394.
N. Mora-Diez, J.R. Alvarez-Idaboy, R.J. Boyd*
J. Phys. Chem. A 2001, 105, 9034-9039.
J.R. Alvarez-Idaboy, N. Mora-Diez, R.J. Boyd, A. Vivier-Bunge*
J. Am. Chem. Soc. 2001, 123, 2018-2024.
J.R. Alvarez-Idaboy, N. Mora-Diez, A. Vivier-Bunge*
J. Am. Chem. Soc. 2000, 122, 3715-3720.
N. Mora-Diez, R.J. Boyd*, G.L. Heard
Effects of Alkyl Substituents on the Excited States of Naphthalene: Semi-empirical Study
J. Phys. Chem. A 2000, 104, 1020-1029.
N. Mora-Diez, L.A. Montero*, J. Fabian
Molecular Orbital Modeling of Solvent Effects on Excited States of Organic Molecules
J. Mol. Struct. (Theochem) 1998, 453, 49-57.
N. Mora-Diez
Computational Studies on Topics of Environmental Interest: From Kinetics to Excited States
Ph.D. Thesis, Dalhousie University, Halifax, Nova Scotia, 2001.
conference proceedings
N. Mora-Diez, J.R. Alvarez-Idaboy, A. Vivier-Bunge, R.J. Boyd
Theoretical Calculations in Atmospheric Chemistry: OH and NO3 Hydrogen-Abstraction Reactions from Aldehydes
Abstracts of Papers of the American Chemical Society 222: U414-U414 205-COMP Part 1, August 2001.
conference presentations
INVITED PRESENTATIONS
12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Vancouver, Canada, to be held in August 2020 (invited speaker).
Co-authors: H. Plommer, Y. Egorova
Deuterium Isotope effects on Acid-Base Equilibria
28th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC), Windsor, Ontario, Canada, July 2018 (invited speaker).
Co-authors: H. Plommer, Y. Egorova, P. Tremaine
Deuterium Isotope effects on Acid-Base Equilibria
10th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Santiago de Chile, Chile, October 2014 (oral communication).
Co-authors: H. Plommer, Y. Egorova, P. Tremaine
Deuterium Isotope Effects on Acid-Base Equilibria at Ambient and Hydrothermal Conditions
The High Performance Computing Symposium (HPCS), Halifax, Nova Scotia, June 2014 (invited speaker).
Co-authors: J.R. Alvarez-Idaboy, L. Reyes, I. Nicolas
Acid-Catalyzed Nucleophilic Additions to Carbonyl Groups: Is the Accepted Mechanism the Rule or an Exception?
18th European Symposium on Organic Chemistry (ESOC), Marseille, France, July 2013 (oral communication).
Co-authors: J.R. Alvarez-Idaboy, L. Reyes, I. Nicolas
Acid-Catalyzed Nucleophilic Additions to Carbonyl Groups: Is the Accepted Mechanism the Rule or an Exception?
9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Santiago de Compostela, Spain, July 2011 (invited speaker).
Co-authors: S.N. Keller, J.R. Alvarez-Idaboy
The Baeyer-Villiger Reaction: Ionic or Neutral?
Western Canadian Undergraduate Chemistry Conference, Thompson Rivers University, Kamloops, Canada, May 2009 (plenary lecture).
Co-author: T.N. Brown
Approaches for the Theoretical Prediction of Aqueous Equilibrium Constants
32nd International Congress of Theoretical Chemists of Latin Expression, Côtes de Carthage, Tunisie, Sept 2006 (oral communication).
OTHER PRESENTATIONS (Since 2012, Presenter underlined)
R. Casasnovas, C. Sternig, J. Frau, N. Mora-Diez*
Macroscopic pKa Prediction of Polyprotic Acids from DFT Calculations: The Case of Acetohydroxamic Acid
24th IUPAC International Conference on Physical Organic Chemistry (ICPOC), University of Algarve, Faro, Portugal, July 2018 (poster, *presenter).
28th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC), Windsor, Ontario, Canada, July 2018 (poster, *presenter).
11th Congress on Electronic Structure Principles and Applications (ESPA), Toledo, Spain, July 2018 (poster).
R. Ramis, R. Casasnovas, J. Ortega-Castro, J. Frau, J. R. Álvarez-Idaboy, N. Mora-Diez*
Modelling the Repair of Damaged Proteins by Antioxidants
24th IUPAC International Conference on Physical Organic Chemistry (ICPOC), University of Algarve, Faro, Portugal, July 2018 (poster, *presenter).
28th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC), Windsor, Ontario, Canada, July 2018 (poster, *presenter).
11th Congress on Electronic Structure Principles and Applications (ESPA), Toledo, Spain, July 2018 (poster).
A. Adserias-Rodriguez, J.R. Alvarez-Idaboy, N. Mora-Diez
Modelling the Chemical Repair of Protein Carbon-Centered Radicals with Glutathione
2nd International Conference on Hydrogen Atom Transfer (iCHAT), Monteporzio Catone, Rome, Italy, July 2017 (poster).
A. Adserias-Rodriguez, N. Mora-Diez
Modelling the Chemical Repair of Protein Carbon-Centered Radicals with Glutathione
12th Annual TRU Undergraduate Research and Innovation Conference, March 2017 (poster).
A.A. Ippolito*, J.R. Biddlecombe, N. Mora-Diez
Theoretical Study of the Iron Complexes with Lipoic and Dihydrolipoic Acids
31st Western Canadian Undergraduate Chemistry Conference (WCUCC), University of Alberta, Edmonton, May 2017 (poster, *presenter).
12th Annual TRU Undergraduate Research and Innovation Conference, March 2017 (poster).
H. Plommer, Y. Egorova, N. Mora-Diez
Theoretical Study of the Effect of Heavy Water on Acidity at Ambient and Hydrothermal Conditions
99th Canadian Chemistry Conference, Halifax, Canada, June 2016 (poster).
A. Hidalgo, N. Mora-Diez
Novel Approach for Predicting Partition Coefficients of Linear Perfluorinated Compounds
18th Chemistry and Biochemistry Graduate Research Conference, Concordia University, Montreal, November 2015 (poster).
B. Messaoudi, S. M. Mekelleche, N. Mora-Diez
A CBS Study of the Reaction of 1-butene with Triplet Oxygen Atoms O(3P)
Theory and Computation in Sciences and Bio-Sciences (TCSBS), Sousse, Algeria, November 2014.
N. Mora-Díez, S. Tolosa, A. Hidalgo, J. Sansón
Amide-Imide Tautomerism of Acetohydroxamic Acid in Aqueous Solution
9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Santiago de Chile, Chile, October 2014 (poster).
S. Tolosa, N. Mora-Díez, A. Hidalgo, J. Sansón
Molecular Dynamic Simulation of the Amide-Imide Tautomerism of Acetohydroxamic Acid in Aqueous Solution
9th Congress on Electronic Structure: Principles and Applications (ESPA), Badajoz, Spain, July 2014 (poster).
J. Lee, R. Castañeda, J. R. Alvarez-Idaboy, N. Mora-Diez
Study of the Repair Mechanism of Aliphatic Amino Acids with Dihydrolipoate Using Two Tripeptide Models
26th Canadian Symposium on Theoretical and Computational Chemistry (CTSC), Montreal, July 2014 (poster).
J. Lee, R. Castañeda, J. R. Alvarez-Idaboy, N. Mora-Diez
Computational Study of the Repair Mechanism of Damaged Tripeptides with Dihydrolipoate
TRU Undergraduate Conference, March 2014 (poster).
C. Sternig, N. Mora-Diez
A Computational Study on the Effects of Multiple Acid-Base Equilibria on the Acidity of Acetohydroxamic Acid in Aqueous Solution
TRU Undergraduate Conference, March 2014 (poster).
H. Plommer, Y. Egorova, P. Tremaine, N. Mora-Diez
Effect of Heavy Water on Acidity at Ambient and Hydrothermal Conditions
7th Molecular Quantum Mechanics (MQM) congress, Lugano, Switzerland, June 2013 (poster).
TRU Undergraduate Conference, March 2013 (poster).
T. Giroday, M. M. Montero-Campillo, N. Mora-Diez
Thermodynamic Study of PFOS in Three Environments
7th Molecular Quantum Mechanics (MQM) congress, Lugano, Switzerland, June 2013 (poster).
TRU Undergraduate Conference, March 2013 (poster).
N. Mora-Diez, J.R. Alvarez-Idaboy, L. Reyes, I. Nicolas
Acid-Catalyzed Nucleophilic Additions to Carbonyl Groups: Is the Accepted Mechanism the Rule or an Exception?
7th Molecular Quantum Mechanics (MQM) congress, Lugano, Switzerland, June 2013 (poster).
B. Messaoudi, S. M. Mekelleche, N. Mora-Diez
Contribution to the Understanding of the Complex Reaction of Triplet Oxygen Atoms with Trans-2-Butene: A CBS Study
10èmes Journées de Chimie Théorique et Computationnelle (JCTC10), Oran, Jordan, November 2012 (oral presentation).
B. Messaoudi, S. M. Mekelleche, N. Mora-Diez
Understanding the Multichannel Reaction of Triplet Oxygen Atoms with Cis-2-Butene
3rd International Symposium of Theoretical Chemistry (ISTC12), Algiers, Algeria, October 2012 (poster, First Prize & Best Prize).
A. Hidalgo, N. Mora-Diez
Theoretical Determination of Partition Coefficients of Linear Perfluorinated Acids
95th Canadian Chemistry Conference, Calgary, Canada, May 2012 (poster).
Y. Egorova, P. Tremaine, N. Mora-Diez
Study of Deuterium Isotope Effects on Acid-Base Equilibria
95th Canadian Chemistry Conference, Calgary, Canada, May 2012 (poster).
TRU Undergraduate Student Innovation & Research Conference, March 2012 (poster).