Publications | Dr. Nelaine Mora-Diez

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).