Research
People | Resources | Publications | Links | Pictures | Resume
| Home Page
Publications
Last updated: November 8, 2024
|
M. Walton-Raaby, T. Floen, N. Mora-Diez* Modelling the repair of carbon-centered protein radicals by
phenolic antioxidants Antioxidants, 2024, 13, 1368 (17 pages). M. Walton-Raaby, T. Floen, G. García-Díez, N. Mora-Diez* Calculating
the aqueous pKa of phenols: Predictions
for antioxidants and cannabinoids Antioxidants, 2023, 12, 1420 (19 pages). P. Homem-de-Mello*, C. M. Aono, E. de
Liandra-Salvador, E. Menezes Clementino de Lima, F. C. Torres Antonio, G.
Silva Mol, J. Rosa Souza, M. Zanotto, N. Gasperin, R. L. Gomes Quintino
Correa, R. Dias da Cunha, N. Mora-Diez, M. D. Coutinho-Neto Book
Chapter: Design
of dyes for energy transformation: from the interaction with biological
systems to application in solar cells ISBN:
9780128198797 G. García-Díez, R. Monreal-Corona, N. Mora-Diez* Antioxidants, 2021, 10, 208 (20 pages). G. García-Díez, N. Mora-Diez* Antioxidants, 2020, 9, 756 (18 pages). R. Monreal-Corona, J. Biddlecombe, A. Ippolito, N. Mora-Diez* Antioxidants, 2020, 9, 674 (21 pages). G. García-Díez, R. Ramis, N.
Mora-Diez* ACS Omega, 2020, 5, 14502-14512. H. Plommer, L. Stein, J. N. Murphy, N. Ikpo, L. N. Dawe, N. Mora-Diez, F. M. Kerton* Copolymerization
of Cyclohexene Oxide and CO2 Catalyzed by Aluminum
Amino-(bis)Phenolate Complexes Dalton
Trans., 2020, 49, 6884-6895. 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 Density
Functional Theory Study of the Free-Radical Scavenging Activity of Aminoguanidine Int. J. Quantum Chem., 2019, 119:e25911 (8 pages).
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* RSC 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 RSC 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. Postdoctoral work at the Steacie Institute for Molecular Sciences (2002-2003) 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. PhD work at Dalhousie University
(1997-2001) 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. BSc work at Universidad de La Habana
(1991-1996) 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
presentations INVITED
PRESENTATIONS Computational Studies of Antioxidant Activity 12th Triennial Congress of the World
Association of Theoretical and Computational Chemists (WATOC), Vancouver,
Canada, July 2022 (invited
speaker). Studying Tertiary
Antioxidant Activity 45th
International Conference of Theoretical Chemists of Latin Expression (Chitel/Quitel), Montréal, Québec, Canada, August 2019
(invited
speaker). Deuterium Isotope effects on Acid-Base Equilibria 28th Canadian Symposium on
Theoretical and Computational Chemistry (CSTCC), Windsor, Ontario, Canada,
July 2018 (invited speaker). 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). 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). 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). 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). The Baeyer-Villiger Reaction: Ionic or Neutral? Western Canadian Undergraduate Chemistry
Conference, Thompson Rivers University, Kamloops, Canada, May 2009 (plenary lecture). 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 2018, Presenter underlined) G. García-Díez, M. Clara Cunha, N. Mora-Diez Predicting the Aqueous pKa of Opioids and Fluorinated Derivatives Congress on Electronic Structure
Principles and Applications (ESPA), Tarragona, Spain, Jun 2024 (poster) M. C. Cunha, M. Luz Sanchez, M. Aguilar, N. Mora-Diez, M. E. Martin Photophysical behaviour
of 2,2’-bipyridine-3,3’-diol: Fluorescence study in solvent mixtures using
the ASEP/MD methodology G. García-Díez, M. Clara Cunha, N.
Mora-Diez Predicting the Aqueous pKa of Opioids and Fluorinated Derivatives 19th
Annual TRU Undergraduate Research and Innovation Conference, Mar 2024
(poster). Science Undergrad
Poster Exhibition of Research, TRU, Faculty of Science, Apr 2024
(poster). 30th Canadian Symposium on
Theoretical and Computational Chemistry (CSTCC), Halifax, Canada, Jul 2024 (poster) M.
Walton-Raaby, T. Floen, G. García-Díez, N. Mora-Diez Calculating the Aqueous pKa of Phenols: Predictions for Antioxidants
and Cannabinoids 62nd
Sanibel Symposium, St. Augustine Beach, Florida, USA, Feb 2023
(poster). Z. Jia, M. Walton-Raaby, T. Floen, P. Bouthillier, N.
Mora-Diez Investigating
the Antioxidant Activity of Cannabidiol TRU Undergraduate Research and Innovation
Conference, March 2023 (poster). Western Canadian Undergraduate Chemistry
Conference (WCUCC), University of Alberta, Edmonton, Canada, May 2023 (poster – Award in Computational
Chemistry). Canadian Chemistry Conference and
Exhibition (CSC), Vancouver, Canada, Jun 2023 (poster). 26th
IUPAC International Conference on Physical Organic Chemistry (ICPOC),
Tsinghua University, Beijing, China, Aug 2024
(poster) T. Floen, M. Walton-Raaby, Nelaine
Mora-Diez Modelling the Antioxidant Activity of Glutathione Western Canadian Undergraduate Chemistry
Conference (WCUCC), University of Alberta, Edmonton, Canada, May 2023 (poster). Canadian Chemistry Conference and
Exhibition (CSC), Vancouver, Canada, Jun 2023 (poster). M. Walton-Raaby, T. Floen, Nelaine Mora-Diez Modelling the Repair of Protein Radicals by
Phenolic Antioxidants Canadian Chemistry Conference and
Exhibition (CSC), Vancouver, Canada, Jun 2023 (poster: Award
in Physical & Theoretical Chemistry & RSC Poster Presentation Award). M. Walton-Raaby, T. Floen, G. García-Díez, N. Mora-Diez Calculating
the Aqueous pKa of Phenols: Predictions
for Antioxidants and Cannabinoids 62nd Sanibel Symposium, St.
Augustine Beach, Florida, USA, Feb 2023
(poster). M. Walton-Raaby, T. Floen, G.
García-Díez, N. Mora-Diez Calculating the Aqueous pKa
of Phenols: Predictions for Antioxidants and Cannabinoids 36th Annual Symposium on
Chemical Physics, University of Waterloo, Canada, Nov 2022 (poster). Z. Jia, P. Bouthillier, M. Walton-Raaby, T. Floen,
G. García-Díez, N. Mora-Diez Investigating the
Antioxidant Activity of Cannabidiol 29th
Canadian Symposium on Theoretical and Computational Chemistry (CSTCC),
Kelowna, Canada, Jun 2022 (poster). M. Walton-Raaby, T. Floen, G.
García-Díez, N. Mora-Diez Calculating
the Aqueous pKa of Phenols: Predictions
for Antioxidants and Cannabinoids M. Walton-Raaby, T. Floen, Nelaine Mora-Diez Modelling the
Repair of Protein Radicals by Phenolic Antioxidants TRU
Undergraduate Research and Innovation Conference, March 2022 (oral presentation and poster). Western
Canadian Undergraduate Chemistry Conference (WCUCC), University of Calgary,
Alberta, May 2022 (poster). 29th
Canadian Symposium on Theoretical and Computational Chemistry (CSTCC),
Kelowna, Canada, Jun 2022 (poster). 12th Triennial Congress of the
World Association of Theoretical and Computational Chemists (WATOC),
Vancouver, Canada, Jul 2022
(poster). R. Monreal-Corona, A.A. Ippolito, J.R. Biddlecombe, N. Mora-Diez Theoretical Study of the Iron
Complexes with Lipoic and Dihydrolipoic Acids:
Exploring Secondary Antioxidant Activity G. García-Díez, R. Monreal-Corona,
R. Ramis, N. Mora-Diez Complexes of Copper and
Iron with Aminoguanidine, Pyridoxamine, Ascorbic Acid, and a Model Amadori
Compound: Exploring Secondary Antioxidant Activity G. García-Díez, R. Monreal-Corona, M. Mertion, N. Mora-Diez Predicting the aqueous pKa of benzimidazoles and opioids 29th Canadian Symposium on
Theoretical and Computational Chemistry (CSTCC), Kelowna, Canada, Jun 2022
(poster). 12th Triennial Congress of the
World Association of Theoretical and Computational Chemists (WATOC),
Vancouver, Canada, Jul 2022
(poster). A. Sadeghifar, A. Brown, J. Gauld, J. Hollet, E. Johnson, G. Schreckenbach,
S. Wetmore, T. Woo, N. Mora-Diez, G. DiLabio The pan‐Canadian Computational
Chemistry (PC3) Program: A Collaborative Approach to Training
Graduate Students in Applied Computational Chemistry 12th Triennial Congress of the
World Association of Theoretical and Computational Chemists (WATOC),
Vancouver, Canada, Jul 2022
(poster). H. Plommer, Y.
Egorova, N. Mora-Diez Deuterium
Isotope Effects on Acid-Base Equilibria at Ambient and Hydrothermal
Conditions 102nd Canadian Chemistry
Conference, Quebec, Canada, Jun 2019 (oral presentation). R.
Monreal-Corona, A.A. Ippolito, J.R. Biddlecombe, N.
Mora-Diez Theoretical Study of the Iron
Complexes with Lipoic and Dihydrolipoic Acids 14th
Annual TRU Undergraduate Research and Innovation Conference, Mar 2019 (poster). G. Garcia-Diez, R. Ramis, N. Mora-Diez Theoretical Study of the
Secondary antioxidant Activity of Aminoguanidine Annual
Undergraduate Research Conference, UBC Okanagan, Kelowna, Canada, Mar 2019 (poster). 14th
Annual TRU Undergraduate Research and Innovation Conference, Mar 2019 (poster). H.
Plommer, Y. Egorova, N. Mora-Diez Theoretical Study of
Deuterium Isotope Effects on Acidity at Ambient and Hydrothermal Conditions 59th
Sanibel Symposium, St. Simons Island, Georgia, USA, Feb 2019 (poster) R.
Casasnovas, J. Frau, N. Mora-Diez Macroscopic pKa Prediction of Polyprotic Acids from DFT
Calculations: The Case of Acetohydroxamic Acid 59th
Sanibel Symposium, St. Simons Island, Georgia, USA, Feb 2019 (poster) 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, Jul 2018 (poster, *presenter). 28th
Canadian Symposium on Theoretical and Computational Chemistry (CSTCC),
Windsor, Ontario, Canada, Jul 2018
(poster, *presenter). 11th
Congress on Electronic Structure Principles and Applications (ESPA), Toledo,
Spain, Jul 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, Jul 2018 (poster, *presenter). 28th
Canadian Symposium on Theoretical and Computational Chemistry (CSTCC),
Windsor, Ontario, Canada, Jul 2018
(poster, *presenter). 11th
Congress on Electronic Structure Principles and Applications (ESPA), Toledo,
Spain, Jul 2018 (poster). |