Publications

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Last updated: January 28, 2019

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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*

Theoretical Determination of Aqueous Acid-Base pK Values: Electronic Structure Calculations and Steered Molecular Dynamic Simulations

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*

Modelling the Chemical Repair of Protein Carbon-Centered Radicals Formed via Oxidative Damage with Dihydrolipoic Acid

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

Theoretical Study of Deuterium Isotope Effects on Acid-Base Equilibria under Ambient and Hydrothermal Conditions

RSC Adv., 2015, 5, 9097-9109.

 

S. Tolosa*, N. Mora-Díez*, A. Hidalgo, J. Sansón

Amide-Imide Tautomerism of Acetohydroxamic Acid in Aqueous Solution: Quantum Calculations and SMD Simulations

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*

Acid-Catalyzed Nucleophilic Additions to Carbonyl Groups: Is the Accepted Mechanism the Rule or an Exception?

J. Org. Chem. 2013, 78, 2327-2335.

 

B. Messaoudi, S.M. Mekelleche*, N. Mora-Diez

Theoretical Study of the Regioselectivity of the Addition of the Triplet Oxygen Atom to Unsymmetrical Substituted Alkenes

J. Theo. Comp. Chem. 2012, 11, 527-535.

 

M. M. Montero-Campillo, N. Mora-Diez*, A. M. Lamsabhi

The Thermodynamic Stability of Neutral and Anionic PFOS: A Gas Phase, n-Octanol and Water Theoretical Study

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

The Mechanism of the Baeyer-Villiger Rearrangement: Quantum Chemistry and TST Study Supported by Experimental Kinetic Data

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*

A Computational Study of the Kinetics of the NO3 Hydrogen-Abstraction Reaction From a Series of Aldehydes (XCHO: X = F, Cl, H, CH3)

J. Phys. Chem. A 2002, 106, 384-394.

 

N. Mora-Diez, J.R. Alvarez-Idaboy, R.J. Boyd*

A Quantum Chemical and TST Study of the OH   Hydrogen-Abstraction Reaction from Substituted Aldehydes: FCHO and ClCHO

J. Phys. Chem. A 2001, 105, 9034-9039.

 

J.R. Alvarez-Idaboy, N. Mora-Diez, R.J. Boyd, A. Vivier-Bunge*

On the Importance of Pre-Reactive Complexes in Molecule-Radical Reactions: Hydrogen Abstraction from Aldehydes by OH

J. Am. Chem.  Soc. 2001, 123, 2018-2024.

 

J.R. Alvarez-Idaboy, N. Mora-Diez, A. Vivier-Bunge*

A Quantum Chemical and Classical Transition State Theory. Explanation of Negative Activation Energies in OH Addition to Substituted Ethenes

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.

 

 

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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).