Dr. Alya Arabi

Associate Professor

Doctor of Philosophy, Chemistry 2008-2012

Dalhousie University, Halifax, Canada

Thesis title: Density Functional Theory: Dispersion Interactions & Biological Applications >

Co-Supervisors: Professors Axel Becke and Cherif Matta

Bachelor of Science Honours, Chemistry (Biology Minor)2004-2008

Mount Saint Vincent University Joint with Dalhousie University, Halifax, Canada

Distinction with Highest Aggregate and University Medal

Thesis title: Atomic Partitioning of the Energy of Reaction: The Hydrolysis of a Fuel Biological Molecule, Adenosine 5'-Triphosphate

Supervisor: Professor Cherif Matta


Alya A. Arabi is an Assistant Professor of Chemistry at Zayed University, UAE.  She received her PhD in Chemistry from Dalhousie University, Canada in 2012.  Prior to starting her graduate studies, in 2008, Alya was awarded a Bachelor of Sciences Honours degree with highest aggregate in 2008 from Mount Saint Vincent University, Canada. Alya is the recipient of prestigious academic awards including the Killam Predoctoral Scholarship (2008-2010), Alexander Graham Bell Canada Graduate Scholarship (2008-2009), and Natural Sciences and Engineering Research Council Graduate Scholarship-Doctoral (2009-2012). In 2012, Alya was lecturer at Mount Saint Vincent University in Canada. She then moved to the United Arab Emirates (UAE) to accept in February 2013 an adjunct faculty position at Abu Dhabi University for one year. In March 2014, she joined the College of Natural and Health Sciences at Zayed University, UAE. Alya’s research interests lie in the investigation of chemical and biochemical systems using computational tools.

Google Scholar Profile


Assistant Professor 2014 - 2016

College of Natural and Health Sciences, Zayed University, Abu Dhabi, UAE

College of Sustainability Sciences and Humanities, Zayed University, Dubai, UAE

Adjunct Assistant Professor 2013

College of Arts and Sciences, Abu Dhabi University, Abu Dhabi, UAE

College of Engineering, Abu Dhabi University, Abu Dhabi, UAE

Research Assistant

Dept. of Chemistry and Physics, Mount Saint Vincent University, Halifax, Canada Summer 2006-2008

Part-time Instructor 2012

Dept. of Chemistry and Physics, Mount Saint Vincent University, Halifax, Canada

Teaching Assistant 2005 - 2012

Dept. of Chemistry, Dalhousie University, Halifax, Canada

Dept. of Chemistry and Physics, Mount Saint Vincent University, Halifax, Canada


Abu Dhabi - Khalifa City, Abu Dhabi Campus, FF1-1-037


+971 2 599 3543

Teaching Areas

Courses taught: General Chemistry, Organic Chemistry, Environmental Chemistry, Physical Chemistry, Biochemistry, Research Methods, Thermodynamics.

Research and Professional Activities


My research interests, as computational chemist, focus on the investigation of chemical and biological systems using electronic structure methods and Quantum Theory of Atoms in Molecules. I have worked on characterizing, at an atomic scale, the homolytic cleavage of a phosphate group and the heterolytic cleavage of an adenosine 5’-triphosphate (ATP) model. ATP is the energy currency of all living cells, and the objective was to nail down the atomic source of this energy in phosphate bonds.

I have also studied the effect of high electric fields on the double proton transfer (DPT) in base pairs of the genetic code carrier, DNA. DPT is a reaction that is believed to cause point mutations in the DNA, and subsequently carcinogenic tumors. The results were that DPT rate increases by a factor of four in the presence of high homogeneous electric fields. This project is currently being extended to study the effect of intercalating molecule in DNA base pairs.

Another topic of interest is the investigation of bioisosteres, which are functional groups that can be interchangeably used to enhance some properties of pharmaceutical drugs without affecting their biological activity. The purpose of this project is to uncover the reason why bioisosteres function the way they do. These isosteres were found to have identical average electron densities and overlapping electrostatic potentials. I am currently extending this research idea to a larger set of bioisosteres.

I am also collaborating with other groups on three topics related to cardiovascular diseases as a result of diabetes, stereochemistry of organic molecules and heavy metal contaminations in the UAE.


  • Member of the Canadian Society for Chemistry (CSC)


Arabi, A.A.; Cherif, F.M. “Effect of Intense Electric Fields on the Double Proton Transfer in the Watson-Crick Guanine-Cytosine Base Pair”, J. Phys. Chem. B, in press

Arabi, A.A.; Cherif, F.M. “Adenine-Thymine Tautomerization Under the Influence of Strong Homogeneous Electric Fields”, Phys. Chem. Chem. Phys. 2018, 20 (18), 12406-12412.

Arabi, A.A.; “Route to Drug Design via Bioisosterism of Carboxyl and Sulfonamide Groups”, J. Fut. Med. Chem. 2017, 9 (18), 2167-2180.

Bataineh, M.; Arabi, A.A., Iqbal, J.; Howari, F.M.; Brack, W. “Method Development for Selective and Non-Targeted Identification of Nitro-Compounds in Diesel Particulate Matter”, Energy & Fuels 2017, 31 (11) 11615-11626.

Al Rashdi, M.R.; Alaabed, S., El Tokhi, M.; Howari, F.M.; El Mowafi, W.; Arabi, A.A., “Distribution of Heavy Metals Around the Barakah Nuclear Power Plant in the United Arab Emirates”, Environ. Sci. Pollut. Res. 2017, 24 (24) 19835-19851.

Arabi, A.A., “Evaluating Dispersion Forces Using a Nonempirical Functional for Optimization of van der Waals Complexes”, Phil. Trans. R. Soc. A, in press.

Arabi, A.A.; Matta, C.F., “Bioisosteric Groups in Methylsquarate and Carboxylic Acid: the Similarities of their Electrostatic Potentials and Average Electron Densities”, J. Fut. Med. Chem2016, 8(4) 361-371.

Al Rashdi, S.; Arabi A.A.; Howari, F.M.; Siad A., “Distribution of Heavy Metals in the Coastal Area of Abu Dhabi in the United Arab Emirates.”, Mar. Pollut. Bull., 2015, 97 (1-2), 494-498.

Arabi, A.A.; Becke, A.D., “Assessment of the PW86+PBE+XDM Density Functional on van der Waals Complexes at Non-Equilibrium Geometries.”, J. Chem. Phys., 2012, 137 (1), 014104-014111.

Arabi, A.A.; Matta, C.F., “Electric Field-Effects on Double Proton Transfer Kinetics in the Formic Acid Dimer as a Model of a DNA Base Pair”, Phys. Chem. Chem. Phys., 2011, 13 (30), 13738-13748.

Matta, C.F.; Arabi, A.A., “Electron Density Descriptors as Predictors in Quantitative Structure-to-Activity/Property-Relationships (QSAR/QSPR)”, Fut. Med. Chem., 2011, 3 (8), 969-994.

Becke, A.D.; Arabi, A.A.; Kannemann, F.O., “Nonempirical Density-Functional Theory for van der Waals Interactions”, Can. J. Chem., 2010, 88 (11), 1-6.

Matta, C.F.; Arabi, A.A., “Energy Richness of ATP in Terms of Atomic Energies: A First Step”; Quantum Biochemistry, Matta, C.F. Ed.; Wiley-VCH, Weinheim, 2010.

Matta, C.F.; Arabi, A.A.; Weaver, D.F., “The Bioisosteric Similarity of the Tetrazole and Carboxylate anions: Clues from the Topologies of the Electrostatic Potential and of the Electron Density”, Euro. J. Med. Chem., 2010, 45 (5), 1868–1872.

Arabi, A.A.; Matta, C.F., “Where is Electronic Energy Stored in Adenosine Triphosphate?”, J. Phys. Chem. A, 2009, 113 (14), 3360–3368.

Matta, C.F.; Arabi, A.A.; Keith, T.A., “Atomic Partitioning of the Dissociation Energy of the P-O(H) Bond in Hydrogen Phosphate Anion (HPOb>42-): Disentangling the Effect of Mg2+”, J. Phys. Chem. A, 2007, 111 (36), 8864–8872.