Publications of Chérif F. Matta

ORDER:

• Books
• Theses
• Book Chapters
• Guest Editor for Special Issues of Journals & Themed Collections
• Journal Articles/Papers
• Computer Software

Books

Matta, C. F.; Ayers, P. W.; Cook, R. (2024). Electron Localization-Delocalization Matrices, Lecture Notes in Chemistry 112, Springer, Berlin. (239 pages). (Book Review: Massa, L. (2025) Journal of Computational Chemistry 46(5), e70048). (Link)

Matta, C. F.; Huang, L.; Massa, L. (2023). Quantum Crystallography, De Gruyter. (215 pages). (Book Review: Hargittai, I. (2024) Structural Chemistry 35, 1341-1343). (Link)

Matta, C. F., (Ed.) (2010). Quantum Biochemistry: Electronic Structure and Biological Activity (Vol. 1 and 2), Wiley-VCH, Weinheim. (978 pages).

Matta, C. F.; Boyd, R. J. (Eds.) (2007). The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, Wiley-VCH, Weinheim, (567 pages).

Theses / Dissertations

Matta C. F. (2009), The Response of Molecular Charge Density Distributions to Changes in the External Potential, HDR Dissertation (Habilitation à diriger des recherches), Université de Lorraine (formerly Univ. Henri Poincaré), Nancy, France (223 pages).

Matta, C. F. (2002), Applications of the Quantum Theory of Atoms in Molecules to Chemical and Biochemical Problems, PhD Thesis, McMaster University, Hamilton, Canada. (323 pages).

Book Chapters 

Matta, C. F. (2024). Sur la transdisciplinarité de la théorie des graphes et des réseaux [Trans : On the transdisciplinarity of graph and network theory], in: Transdisciplinarité et évolution des savoirs: une introduction, Proceedings of a Symposium « Transdisciplinarité et évolution des savoirs : fondements et pratiques » as part of the 90th ACFAS Congress, Montréal 2023, Vadean, M.T.; Zaiane-Ghalia, S.; Scarpulla, M. (Eds.), Université Saint-Paul, Ottawa. (Link).

Matta, C. F. (2023). Electron localization-delocalization matrices (LDMs), in: Comprehensive Computational Chemistry Volume 2, Boyd, R. J.; Yáñez (Eds.), Elsevier, The Netherlands. (pp. 82-94). (Link).

Anderson, J. S. M.; Mortera-Carbonell, A. d.-J.; Matta, C. F. (2023). Non-nuclear maxima in the molecular electron density, Chapter 14 in: Advances in Quantum Chemical Topology Beyond QTAIM, Anderson, J. S. M.; Cortés-Guzmán, F.; Rodríguez, J. I. (Eds.), Elsevier, The Netherlands. (pp. 375-388).

Massa, L.; Castanedo, L. A. M.; Fahimi, P.; Matta, C. F. (2023). Applications of in-silico quantum chemical calculations to large systems: The kernel energy method, Chapter 7 in: In-silico Approaches to Macromolecular Chemistry, Thomas, M. E.; Thomas, J.; Thomas, S.; Kornweitz, H. (Eds.), Elsevier, The Netherlands. (pp. 199-215).

Massa, L.; Fahimi, P.; Castanedo, L. A. M.; Matta, C. F. (2023) “In silico approaches and challenges for quantum chemical calculations on macromolecules”, Chapter 6 in: In-silico Approaches to Macromolecular Chemistry, Thomas, M. E.; Thomas, J.; Thomas, S.; Kornweitz, H. (Eds.), Elsevier, The Netherlands. (pp. 185-197).

Lombardi, O.; Matta, C. F. (2022). Coarse-graining and the quantum theory of atoms in molecules, Chapter 10 in: Philosophical Perspectives on Quantum Chemistry, Lombardi, O.; Martínez González J. C.; Fortin, S. (Eds.), Springer Nature Switzerland AG (pp. 217-241).

Matta, C. F.; Bandrauk, A. D. (2021). An Introduction to laser-fields effects on chemical reactivity, Chapter 11 in: Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry, Shaik, S; and Stuyver, T. (Eds.), The Royal Society of Chemistry, London (pp. 394-419).

Sowlati-Hashjin, S.; Karttunen, M.; Matta, C. F. (2021). Electrostatic fields in biophysical chemistry, Chapter 7 in: Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry, Shaik, S; and Stuyver, T. (Eds.), The Royal Society of Chemistry, London (pp. 225-262).

García-Ramos, J. C.; Cortés-Guzmán, F.; Matta, C. F. (2018). On the nature of hydrogen-hydrogen bonding, Chapter 16 in: Intermolecular Interactions in Molecular Crystals: Fundamentals of Crystal Engineering, Novoa, J. J. (Ed.), Royal Society of Chemistry, London, UK. (pp. 559-594).

Matta, C. F.; Massa, L. (2017). Information theory and the thermodynamic efficiency of biological sorting systems: Case studies of the kidney and of mitochondrial ATP-synthase, Chapter 1 in: Sustained Energy For Enhanced Human Functions and Activity, Bagchi, D. (Ed.), Academic Press – An imprint of Elsevier, London. (pp. 3-29).

Matta, C. F.; Sumar, I.; Cook, R.; Ayers, P. W. (2016). Localization-delocalization and electron density-weighted connectivity matrices: A bridge between the quantum theory of atoms in molecules and chemical graph theory, Chapter 3 in: Applications of Topological Methods in Molecular Chemistry (Springer book series: Challenges and Advances in Computational Chemistry and Physics (Vol. 22)), Chauvin, R; Lepetit, C.; Silvi, B.; Alikhani, E. (Eds.), Springer, Switzerland (pp. 53-88).

Matta, C. F. (2010). Reflections on quantum biochemistry: From context to contents, Editorial chapter in: Quantum Biochemistry: Electronic Structure and Biological Activity (Vol. 1), Matta, C. F. (Ed.), Wiley-VCH, Weinheim (pp. XI-L).

Bohórquez, H. J.; Cárdenas, C.; Matta, C. F.; Boyd, R. J.; Patarroyo, M. E. (2010). Methods in biocomputational chemistry: A lesson from the amino acids, Chapter 13 in: Quantum Biochemistry: Electronic Structure and Biological Activity (Vol. 1), Matta, C. F. (Ed.), Wiley-VCH, Weinheim (pp.403-422).

Matta, C. F. (2010). From atoms in amino acids to the genetic code and protein stability, and backwards, Chapter 14 in: Quantum Biochemistry: Electronic Structure and Biological Activity (Vol. 1), Matta, C. F. (Ed.), Wiley-VCH, Weinheim (pp. 423-472).

Arabi, A. A.; Matta, C. F. (2010). Energy richness of ATP in terms of atomic energies: A first step, Chapter 15 in: Quantum Biochemistry: Electronic Structure and Biological Activity (Vol. 1), Matta, C. F. (Ed.), Wiley-VCH, Weinheim (pp. 473-498).

Massa, L.; Matta, C. F.; Yonath, A., Karle, J. (2010). Quantum transition state for peptide bond formation in the ribosome, Chapter 16 in: Quantum Biochemistry: Electronic Structure and Biological Activity (Vol. 2), Matta, C. F. (Ed.), Wiley-VCH, Weinheim (pp. 501-516).

Matta, C. F.; Boyd, R. J. (2007). Introduction to the quantum theory of atoms in molecules, Chapter 1 in: Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, Matta, C. F. and Boyd, R. J. (Eds.), Wiley-VCH, pp.1-34.

Matta, C. F. (2006). Hydrogen-hydrogen bonding: The non-electrostatic limit of closed-shell interaction between two hydrogen atoms. A critical review, Chapter 9 in: Hydrogen Bonding – New Insight, (Challenges and Advances in Computational Chemistry and Physics Series), Grabowski S. (Ed.), Springer, pp. 337-375.

Matta C. F. (2005). Computational chemistry: A powerful and inexpensive tool for basic and applied research in the life sciences, Chapter 23 in: Discovery to Delivery: BioVision Alexandria 2004 (Proceedings of the World Biological Forum), Serageldin, I. and Persley, G. J. (Eds.), CABI Publishing, pp. 261-272.

Bader, R. F. W.; Matta, C. F.; and Martín, F. J. (2003). Atoms in medicinal chemistry, Chapter 7 in: Medicinal Quantum Chemistry (Methods and Principles in Medicinal Chemistry Series), Alber, F. and Carloni, P. (Eds.), Wiley-VCH, Weinheim, pp. 201-232.

Guest Editor for Special Issues of Journals & Themed Collections

Guest Editor: Matta, C. F. (2026). “Special Issue: Honoring Professor Russell J. Boyd” Journal of Computational Chemistry. (In Progress).

Invited Editorial and scientific commentary: Matta, C. F. (2026) EDITORIAL: Revisiting mitochondrial temperature: steady-state heat transfer or non-steady-state dynamics?”, Acta Physiologica, submitted.

Invited Editorial and scientific commentary: Matta, C. F. (2025). Invited Scientific Commentary: “Pushing Crystallography’s Frontiers through Quantum Mechanics”, Acta Crystallographica B 81 (Part 2), 161-163. [Invited].

Guest Editor: Matta, C. F. (2026). “Electron Localization and Delocalization: From Fundamentals to Applications” Structural Chemistry. (Link) (In Progress).

Guest Editors: Brovarets, O. O.; Hovorun, D. M.; Matta, C. F.; Pérez-Sanchez, H. (2020). Themed Article Collection: “Proton Transfer Processes in Biological Reactions: A Computational Approach” Frontiers in Chemistry (DOI: 10.13140/RG.2.2.21042.45765). (7 articles by 33 authors).

Guest Editors: Matta, C. F.; Hutter, M. (2018). “Special Focus Issue: Computational Chemistry” Future Medicinal Chemistry, Volume 10, Issue 13 (July 2018), pp. 1517-1635. (12 articles by 34 authors).

Guest Editors: Matta, C. F.; Massa, L. (2018). “Special Issue: Quantum Crystallography – PART 2 of 2” Journal of Computational Chemistry, Volume 39, Issue 18 (5 July 2018), pp. i, 1077-1167. (8 articles by 27 authors).

Guest Editors: Matta, C. F.; Massa, L. (2018). “Special Issue: Quantum Crystallography – PART 1 of 2 ” Journal of Computational Chemistry, Volume 39, Issue 17 (30 June 2018), pp. i, 1013-1075. (8 articles by 11 including the last article by Professor Robert G. Parr published posthumously).

Guest Editor: Matta, C. F. (2017). “Special Issue: Honoring Professor Lou Massa – A Path through Quantum Crystallography” Structural Chemistry, Volume 28, Issue 5 (October 2017), pp. 1277-1605 (33 articles by 84 authors including an article by Nobel Laureate Ada Yonath). (Link)

Guest Editor: Matta, C. F. (2014). “Special Issue (Part 2 of 2): Philosophical Aspects and Implications of the Quantum Theory of Atoms in Molecules” Foundations of Chemistry, Volume 16, Issue 1 (April 2014), pp. 1-84 (4 articles). (Link)

Guest Editor: Matta, C. F. (2013). “Special Issue (Part 1 of 2): Philosophical Aspects and Implications of the Quantum Theory of Atoms in Molecules” Foundations of Chemistry, Volume 15, Issue 3 (October 2013), pp.243-341 (8 articles). (Link)

Guest Editor: Matta, C. F. (2011). “Professor Richard F. W. Bader Festschrift” The Journal of Physical Chemistry A Vol. 115, No. 54 (17 November 2011), pp. 12427-13209 (80 articles by 450 authors). (Link)

Journal Articles/Papers

M. Halit, M.; M. Sidoumou, M.; M. Bouchenafa, M.; S. Maabed, S.; Y.Bourourou, Y.; R.Arar, R.; F. Khemloul, F.; Matta, C. F. (2026). “A First-Principles Study on the Structural, Electronic, Elastic, Optical and Thermodynamic Properties of MgSc2X4 (X = S, Se)”, submitted.

Hô, M.; Matta, C. F. (2026). “Density Structural Torsion: Electron-Density-Derived Longitudinal and Transverse Fields”; Journal of Chemical Physics, to be submitted, in final stages of preparation.

Matta, C. F.; Massa, L. (2026). “Quantum crystallography: X-ray orbitals are Kohn-Sham orbitals”; International Journal of Quantum Chemistry, submitted, in review.

Harriott, T. A.; Matta, C. F. (2026) “On the Anticipation of Lunar Travel in the Early 20th Century: A Pedagogical Exercise”; Comptes rendus physique, submitted, in review. (PREPRINT: https://arxiv.org/abs/2605.12582).

Matta, C. F. (2026). “Essay: The Great Chicken-and-Egg of Chemistry: Bonding vs. Stability Revisited”; Chemical Science, submitted, in review. (PREPRINT: https://ui.adsabs.harvard.edu/abs/2026arXiv260427222M/abstract)

Kerleaux, M.; Regnier, F. ; Matta, C. F. (2026). “Enzyme Catalysis via Substrate Ionization by Intrinsic Intense Electric Fields”; Journal of Physical Chemistry A, submitted, in review. (PREPRINT: https://doi.org/10.26434/chemrxiv.15002317/v1)

Matar, I. K.; Fahimi, P.; Vigneau, J.-N., Matta, C. F. (2025). “Intrinsic electrostatics of ATP synthase modulate the proton motive force across species”; Biophysical Journal, submitted, in review. [Preliminary archival version: https://www.biorxiv.org/content/10.64898/2026.03.14.711807v1 ; reviewed in Gist.Science: https://gist.science/paper/bio/10.64898/2026.03.14.711807 ).

Castanedo, L. A. M.; Matta, C. F. (2026). “Thermodynamic Constraints on Glycerol-Based Proto-Nucleotides: Phosphate versus Arsenate in Early Backbone Evolution”; Journal of Molecular Evolution, submitted, in review. (https://doi.org/10.21203/rs.3.rs-9195456/v1).

Fahimi, P.; Lynch, M., Matta, C. F. (2026). “Decoding the Hot-Mitochondrion Paradox”; BioEssays, submitted, in review. (PREPRINT: https://doi.org/10.48550/arXiv.2507.16824).

Majaess, D.; Morera-Boado, C.; Harriott, T. A.; Rahi, Q.; Seuret, H.; Massa, L.; Matta, C. F. (2026) “Benchmarking Astrochemistry Paradigms: Relative Absence of C6H5CN+ in the Diffuse ISM” Revista Mexicana de Astronomía y Astrofísica (RMxAA), accepted, in press.

Matta, C. F. (2026) “EDITORIAL: Revisiting mitochondrial temperature: steady-state heat transfer or non-steady-state dynamics?”, Acta Physiologica, submitted.

Matta, C. F. (2026) “EDITORIAL: Electron localization and delocalization: from fundamentals to applications” Structural Chemistry in press (published on-line, awaiting article or page number(s)) [https://doi.org/10.1007/s11224-026-02777-7].

Vidales-Hurtado, M. A.; Matta, C. F.; Sánchez-Rosas, M. A.; Rodriguez, J. I. (2026). “Titanium butoxide sol-gel structures are stabilized through water and alcohol via weak interactions: A DFT-QTAIM study”; Journal of Molecular Modeling 32, Article # 93 (11 pages).

Fatima, G.; Mohamed, H.; Saida, B.; Said, M.; Hanifi, M.; Mohamed, B.; Matta, C. F. (2026). “First-principles study of ABSe₃ (A = Li, Na) Perselenoborates: A Promising Family of Nonlinear Optical Materials”, Chemical Physics 600, Article # 112886 (13 pages).

Matar, I. K.; Zaki, M. E. A.; Muhammad, Z. A.; Awwad, D. A.; Al-Hussain, S. A.; Matta, C. F.; Kassab, R. M. (2026). “Coumarin-Augmented Thiazole Hybrids as Dual Anticancer and Antibacterial Agents”; Chemical Biology & Drug Design 107, Article # e70261 (23 pages).

Koohsaria, P.; Shadman, M.; Davoodi, J.; Ahadi, Z.; Matta, C. F. (2026). “Elevated melting of hydrogen-disordered ice confined by MoS2 nanotubes: A molecular dynamics study of dual confinement geometries”; Surface Science 765, Article # 122876 (9 pages).

Harriott, T. A.; Morera-Boado, C.; Seuret, H.; Massa, L.; Matta, C. F. (2025) “Mary Lea Heger and the century-old DIBs mystery that still puzzles astronomers”; The Journal of the Royal Astronomical Society of Canada 119 (Issue 5, December 2025), 219-223.

Majaess, D.; Harriott, T. A.; Morera-Boado, C.; Seuret, H.; Massa, L.; Matta, C. F. (2025) “The Critical 9365 Å Diffuse Interstellar Band and C60+ Association” Research Notes of the American Astronomical Society (RNAAS) 9(9), Article # 248.

Matar, I. K.; Matta, C. F. (2025). “Origin-Dependence of Dipole Moments of Charged Proteins: Theoretical Foundations and Implications, revisited”; Journal of Computational Chemistry 46, Article # e70207. (14 pages). [Invited to special issue in Honor of Professor Shridar Gadre on the Occasion of his 75th Birthday].

Gaser, O. A.; Nasr, M. A.; Hussein, A. E.; Salah, R. A.; Saad, S. M.; Abd Elmourdy, N.; Elmehrath, A. O.; Ehab, S.; Salah, A., Chang, Y.-T.; Hedrick, M.; Castanedo, L. A. M.; Fahimi, P.; Matta, C. F.; El Badri, N. (2025). “Alteration of Metabolic Activity Regulates Mitochondrial Temperature in Diagnosis of Hepatocellular Carcinoma”, Scientific Reports 15, Article # 41155 (15 pages). (DOI: https://doi.org/10.1038/s41598-025-02807-0).

Matar, I. K.; Fahimi, P.; Matta, C. F. (2025). “Rotational Dynamics of ATP Synthase: Mechanical Constraints and Energy Dissipative Channels”; Pure and Applied Chemistry (IUPAC) 97, 1277–1290. [Invited to special issue on the International Year on Quantum Science]. [Archived preliminary version: https://arxiv.org/abs/2506.23439 (2025)].

Seuret, H.; Sullivan, A.; Morera-Boado, C.; Harriott, T. A.; Majaess, D.; Massa, L.; Matta, C. F. (2025) “Vetting Molecular Candidates Linked to the First Diffuse Interstellar Bands Discovered (5780 and 5797 Å)”; Physical Chemistry Chemical Physics (PCCP) 27, 12666- 12674. [Cover Feature]

Majaess, D.; Seuret, H.; Sullivan, A.; Harriott, T. A.; Morera-Boado, C.; Massa, L.; Matta, C. F. (2025) “Potential vibrational modes tied to diffuse interstellar bands”; Monthly Notices of the Royal Astronomical Society (MNRAS) 539, 3489–3492.

Majaess, D.; Harriott, T. A.; Seuret, H.; Morera-Boado, C.; Massa, L.; Matta, C. F. (2025) “Strengthening the Link Between Fullerenes and a Subset of Diffuse Interstellar Bands”; Monthly Notices of the Royal Astronomical Society (MNRAS) 538, 2392-2395.

Azzouz, L.; Rérat, M.; Matta, C. F. (2025). ”Electronic and Magnetic Properties of Diluted Magnetic Semiconducting NaY1-xCexSe2 Alloys”, Structural Chemistry, accepted, in press.

Matta, C. F. (2025). Invited Scientific Commentary: “Pushing Crystallography’s Frontiers through Quantum Mechanics”, Acta Crystallographica B 81 (Part 2), 161-163. [Invited].

Fahimi, P.; Trump, W.; Matta, C. F.; Baneh, A. A. (2025). “Travelling salesman’s paths within n × n (n = 3, 4, 5) magic squares”, Journal of Combinatorial Mathematics and Combinatorial Computing 125, 79-91.

Fahimi, P.; Castanedo, L. A. M.; Vernier, P. T.; Matta, C. F. (2025) “Electrical Homeostasis of the Inner Mitochondrial Membrane Potential”; Physical Biology 22, Article # 026001 (12 pages).

Massa, L.; Matta, C. F. (2025). “The Total Energy from X-Ray Electron Density?”, Journal of Molecular Modeling 31, Article # 76 (7 pages).

Fatima, G.; Maabed, S.; Mebarki, H.; Halit, M.; Matta, C. F.; Ahmed, L. B. K. (2025). “Unveiling the Thermoelectric Potential of Perthioborate MBS3(M=Rb;Cs) Compounds: Insights from DFT Calculations”, The European Physical Journal B 98, Article # 50.

Koch, D.; Pavanello, M.; Shao, X.; Ihara; M.; Ayers, P. W.; Matta, C. F.; Jenkins, S.; Manzhos, S. (2024). “The Analysis of Electron Densities: From Basics to Emergent Applications”; Chemical Reviews 124, 12661-12737.

Matar, I. K.; Dong, Z.; Matta, C. F. (2024) “Exploring the Chemical Space of Mycobacterial Oxidative Phosphorylation Inhibitors using Molecular Modelling”; ChemMedChem 19, Article # e202400303 (18 pages). [Invited Review, journal cover feature]

Hooft, G.; Phillips, W. D.; Zeilinger, A.; Allen, R. A.; Baggott, J.; Bouchet, F.; Cantanhede, S. M. G.; Castanedo, L. A. M. [MY PhD STUDENT]; Cetto, A. M.; Coley, A. C.; Dalton, B. J.; Fahimi, P. [MY PhD STUDENT]; Franks, S.; Frano, A.; Fry, E. S.; Goldfrab, S.; Langanke, K.; Nanopoulos, D.; Matta, C. F.; Orzel, C.; Patrick, S.; Sanghai, V. A. A.; Shpyrko, O.; Schuller, I. K.; Lidstrom, S. (2024). “The sounds of science – a symphony for many instruments, and voices – Part II”, Physica Scripta 99, Article # 052501 (55 pages). [Invited].

Highlighted/NEWS item in:
* Discover Magazine: “And the Biggest Unsolved Problems in Physics Are … When a researcher asked Nobel Prize winning physicists and other scientists whether there was any new physics left to discover, this is what they said”.
* EN- Evolution News and Science Today.
* INSPRE-HEP (High Energy Physics).

Castanedo, L. A. M.; Matta, C. F. (2024). “Prebiotic N-(2-aminoethyl)-glycine (AEG)-Assisted Synthesis of Proto-RNA?”; Journal of Molecular Evolution 92, 449-466.

Xing, H.; Sullivan, A.; Seuret, H.; Morera-Boado, C.; Harriott, T. A.; Majaess, D.; Massa, L.; Matta, C. F. (2024) “Extinction Along Sightlines Sampled by the APO Catalog of DIBs”; Research Notes of the American Astronomical Society (RNAAS) 8, Article # 90 (pp.1-3).

Matta, C. F. (2024). “Letter to the editor: Quantum chemistry in Latin languages: A model to generalize?”; Chemistry and Engineering News (C&EN) 102 (Issue 2, 19 January 2024), p. 4. (See also: Link).

Naghdian, N.; Ahadib, Z.; Davoodia, J.; Matta, C. F.; Shadman, M. (2024). “Electrodialysis desalination: Borophene membrane for ion separation using non-equilibrium molecular dynamics”; Journal of Molecular Liquids 396, Article # 123945 (pp. 1-7).

Azzouz, L.; Rérat, M.; Matta, C. F. (2023). “Tuning novel NaLaS2(1-x)(Se or Te)2x alloys as light-absorbing materials by dopant-induced crystallographic phase and electronic structure transitions”, Journal of Physical Chemistry C 127, 17532−17544. [Journal cover feature article].

Fahimi, P.; Matta, C. F.; Okie, J. G. (2023). “Are size and mitochondrial power of cells inter-determined?”; Journal of Theoretical Biology 572, Article # 111565 (pp.1-12).

Taheri, S.; Ahadi, Z.; Matta, C. F.; Ghanbarzadeh, S.; Lakmehsari, M. S. (2023). “The effects of the nature of the sterol on the properties and stability of niosome bilayer vesicles”; Journal of Molecular Liquids 369, Article # 120811 (pp. 1-27).

Castanedo, L. A. M.; Matta, C. F. (2022). “On the Prebiotic Selection of Nucleotide Anomers: A Computational Study”; Heliyon 8, e09657 (pp. 1-12).

Castanedo, L. A. M.; Matta, C. F. (2022). “On the Prebiotic Selection of Nucleotide Anomers: Computational Data”; Mendeley Data V2, DOI: 10.17632/khxvtshbs2.2.

Jara-Cortés, J.; Matta, C. F.; Hernández-Trujillo, J. (2022). “A Fast Approximate Extension of the Interacting Quantum Atoms Energy Decomposition to Excited States”; Journal of Computational Chemistry 43, 1068-1078.

Smith, E. R.; Smith, F.; Harriott, T. A.; Majaess, D.; Massa, L.; Matta, C. F. (2022) “Novel correlations between diffuse interstellar bands and optical reddening”; Research Notes of the American Astronomical Society (RNAAS) 6 (No. 4), 82.

Vigneau, J.-N.; Fahimi, P., Ebert, M.; Cheng, Y.; Tannahill, C.; Muir, P.; Nguyen-Dang, T.-T. Matta, C. F. (2022). “ATP synthase: A moonlighting enzyme with unprecedented functions”, Chemical Communications (ChemComm) 58, 2650-2653. [Cover Feature].

[NEWS item in: Apps, S. “Electric field of ATP synthase suggests enzyme has functions beyond catalysis” Chemistry World (28 Feb. 2022)]

Lakmehsari, M. S.; Yeganegi, S.; Matta, C. F.; Ghandi, K.; Ziaie, F. (2022). “The diffusion of light gases through polyvinyl butyral: Molecular hydrogen, helium, and neon”; Journal of Molecular Liquids 345, Article # 118245 (pp. 1-7).

Azzouz, L.; Halit, M.; Denawi, H.; Charifi, Z.; Baaziz, H.; Rérat, M.; Matta, C. F. (2022). “RbCeX2 Crystal (X = S, Se, Te): Pressure-induced spin-selective gapless transition and response properties”, Journal of Alloys and Compounds 898, Article # 162760, (pp. 1-12).

Castanedo, L. A. M.; Matta, C. F.; Ylijoki, K. E. O. (2022). “The reaction path of cyclooctatetraene dimerization revisited”; International Journal of Quantum Chemistry 122, Article # e26866, (pp. 1-16).

Fahimi, P.; Matta, C. F. (2022). “The hot mitochondrion paradox: Reconciling theory and experiment”; Trends in Chemistry 4, 96-110. [Selected for “two-months free access” by the Editor].

Matta, C. F.; Massa, L. (2022). “A two projector triple product in quantum crystallography”; International Journal of Quantum Chemistry 122, Article # e26838 (1-7). [Cover Feature].

Matta, C. F.; Huang, L.; Massa, L. (2022). “Quantum crystallography: N-representability big and small”; Israel Journal of Chemistry 62, 159-171 (Article # e202100108). [Invited].

Smith, F.; Majaess, D.; Harriott, T. A.; Massa, L.; Matta, C. F. (2021) “Establishing new diffuse interstellar band correlations to identify common carriers”; Monthly Notices of the Royal Astronomical Society (MNRAS) 507, 5236–5245.

Anderson, J. S. M.; Massa, L.; Matta, C. F. (2021). “Non-nuclear maxima and the universality of Bright Wilson’s justification of the first Hohenberg Kohn theorem revisited”; Chemical Physics Letters 780, Article # 138940, pp. 1-6. [ “Editor’s Choice” and “Cover Feature”].

Fahimi, P.; Matta, C. F. (2021). “On the Power per Mitochondrion and the Number of Associated Active ATP Synthases”; Physical Biology 18, Article # 04LT01, pp. 1-6.
[12 entries from this paper are included in the Harvard University Database of Useful Biological Numbers: B10NUMB3R5]

Fahimi, P.; Toussi, C. A.; Trump, W.; Haddadnia, J.; Matta, C. F. (2021). “Striking patterns in natural magic squares’ associated electrostatic potentials: Matrices of the 4th and 5th order”, Discrete Mathematics 344, Article # 112229, pp. 1-11.

Sadjadi, SA; Matta, C. F.; Hamilton, I. P. (2021). “Bonding and metastability for group 12 dications”, Journal of Computational Chemistry 42, 40-49.

Toussi, C. A.; Haddadnia, J.; Matta, C. F. (2021). “Drug design by machine-trained elastic networks. Predicting Ser/Thr-protein kinase inhibitors’ activities”, Molecular Diversity 25, 899-909.

Sowlati-Hashjin, S.; Karttunen, M.; Matta, C. F. (2020). “Manipulation of diatomic molecules with oriented external electric fields: Linear correlations in atomic properties lead to non-linear molecular responses”, Journal of Physical Chemistry A 124, 4720-4731. [Supplementary Cover Feature]

Janbazi, M.; Azar, Y. T.; Ziaie, F.; Ghandi, K.; Matta, C. F.; Lakmehsari, M. S. (2020) “Structures, g-tensors, and hyperfine coupling constants of L-α-alanine radicals in radiation dosimetry: An ab initio molecular dynamics simulation”; International Journal of Quantum Chemistry 120 (issue 12), Article # e26211, pp. 1-13.

Fahimi, P.; Nasr, M. A.; Castanedo, L. A. M.; Cheng, Y.; Toussi, C. A.; Matta, C. F. (2020). “Invited paper (mini review): A note on the consequences of a hot mitochondrion: Some recent developments and open questions”; Biophysical Bulletin Iss. 43, 14-21. [Invited Paper].

Matta, C. F.; Lombardi, O.; Arriaga, J. J. (2020). “Two-step emergence: The quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry”, Foundations of Chemistry 22, 107-129.

Kandezi, M. K.; Lakmehsari, M. S.; Matta, C. F. (2020). “Electric field assisted desalination of water using B- and N-doped-graphene sheets: A non-equilibrium molecular dynamics study”, Journal of Molecular Liquids 302, Article#112574, pp. 1-10.

Azzouz, L.; Halit, M.; Charifi, Z.; Baaziz, H.; Rérat, M.; Denawi, H.; Matta, C. F. (2020). “Magnetic semiconductor properties of RbLnSe2 (Ln = Ce, Pr, Nd, Gd): A density functional study”, Journal of Magnetism and Magnetic Materials 501, Article# 166448 (pp.1-8).

Castanedo, L. A. M.; Lamar, A. S.; Boado, C. M.; de la Nuez Veulens, A.; Matta, C. F. (2019). “Genoprotection by Complexation: The Case of Phyllanthus orbicularis K extract”, Computational and Theoretical Chemistry 1164, 112555, pp. 1-9.

Keith, T.; Massa, L.; Cheng, Y.; Matta, C. F. (2019). “The kernel energy method applied to quantum theory of atoms in molecules – energies of interacting quantum atoms”, Chemical Physics Letters 734, 136650, pp. 1-4. [Cover Feature].

Nasr, M. A.; Dovbeshko, G. I; Bearne, S. L.; El-Badri, N.; Matta, C. F. (2019). “Heat shock proteins and their putative roles in the hot mitochondrion”, BioEssays 41 (issue 9), Article 1900055, pp. 1-6.

Polkosnik, W.; Matta, C. F.; Huang, L.; Massa, L. (2019). “Fast quantum crystallography”, International Journal of Quantum Chemistry 119, Article # e25986 (pp.1-11). [Cover Feature, granted free “Open Access” by the Journal].

Azzouz, L.; Halit, M.; Charifi, Z.; Matta, C. F. (2019). “Tellurium doping and the structural, electronic and optical properties of NaYS2(1-x)Te2x alloys”, ACS Omega 4, 11320-11331.

Arabi, A. A.; Matta, C. F. (2018). “Effects of intense electric fields on the double proton transfer in the Watson-Crick guanine-cytosine base pair”, Journal of Physical Chemistry B 122, 8631-8641.

Matta, C. F.; Massa, L. (2018). “Quantum crystallography in medicinal chemistry”, Future Medicinal Chemistry 10, 1525-1527. [Guest Editorial].

Matta, C. F.; Hutter, M. C. (2018). “Ask the experts: Computational chemistry”, Future Medicinal Chemistry 10, 1521-1524. [Q&A with B. Walden for: Special Focus Issue: Computational Medicinal Chemistry].

Matta, C. F.; Hutter, M. C. (2018). “Foreword: Computational special focus issue”, Future Medicinal Chemistry 10, 1517-1519. [Guest Editorial].

Gatti, C.; Macetti, G.; Boyd, R. J.; Matta, C. F. (2018). “An electron density source‐function study of DNA base pairs in their neutral and ionized ground states”, Journal of Computational Chemistry 39, 1112-1128. [Cover Feature]

Braden, D. A.; Matta, C. F. (2018). “On the unusual synclinal conformations of hexafluorobutadiene and structurally similar molecules” Journal of Physical Chemistry A 122, 4538-4548.

Arabi, A. A.; Matta, C. F. (2018). “Adenine-thymine tautomerization under the influence of strong homogeneous electric fields”, Physical Chemistry Chemical Physics (PCCP) 20, 12406-12412.

A. Genoni, A.; Bučinský, L.; Claiser, N.; Contreras-Garcia, J.; Dittrich, B.; Dominiak, P. M.; Espinosa, E.; Gatti, C.; Giannozzi, P.; Gillet, M.; Jayatilaka, D.; Macchi, P.; Madsen, A. Ø.; Massa, L. J.; Matta, C. F.; Merz Jr., K. M.; Nakashima, P.; Ott, H.; Ryde, U.; Scherer, W.; Schwarz, K.; Sierka, M.; Grabowsky, S. (2018) “Quantum crystallography: current developments and future perspectives”, Chemistry: A European Journal 24,10881-10905. [Invited].

Matta, C. F. (2018). “Quantum crystallography: From the intersection to the union of crystallography and quantum mechanics”, Journal of Computational Chemistry 39, 1019-1020. [Guest Editorial for Special Issue: Quantum Crystallography].

Massa, L.; Matta, C. F. (2018). “Quantum crystallography: A perspective”, Journal of Computational Chemistry 39, 1021-1028. [Cover Feature]

Massa, L.; Matta, C. F. (2018). “Exploiting the full quantum crystallography”, Canadian Journal of Chemistry 96, 599-605. [Invited]

Matta, C. F. (2018). “Molecules as networks: A localization-delocalization matrices approach”, Computational and Theoretical Chemistry 1124, 1-14. [Invited].

Malinen, K.; Matta, C. F. (2018). ““Climate Change” and the “Butterfly Effect” in an Eighteenth Century monograph”, Foundations of Chemistry 20, 265–268.

Matta, C. F., Massa, L. (2017). “Notes on the energy equivalence of information”, Journal of Physical Chemistry A 121, 9131-9135. [Invited].

Matta, C. F. (2017). “De la topographie de la densité électronique à une théorie quantique des atomes dans les molécules” [in French] (From the topography of the electron density to a quantum theory of atoms in molecules), Le BUP – Physique-Chimie : Bulletin de l’union des physiciens 111, 825-845. [Chosen by the journal as “Article of the month”].

Matta, C. F. (2017). “A Path through Quantum Crystallography: A Short Tribute to Professor Lou Massa”, Structural Chemistry 28, 1279-1283.

Matta, C. F. (2017). “On the connections between the quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT): A letter from Richard F. W. Bader to Lou Massa”, Structural Chemistry 28, 1591-1597.

Terrabuio, L. A.; da Silva, N. A.; Haiduke, R. L. A.; Matta, C. F. (2017). “Real space atomic decomposition of fundamental properties of carbon monoxide in the ground and two low-lying excited electronic states”, Molecular Physics (Special Issue – INVITED) 115, 1955-1965.

Matta, C. F. (2017). “El camino de enlace cuarenta años después de su descubrimiento: Una manifestación del enlace químico en el espacio real” [in Spanish] (The bond path forty years after its discovery: A manifestation of chemical bonds in real space), Anales de Química (Spain) 113, 36-39.

Rochette, E.; Bouchard, N.; Lavergne, J. L.; Matta, C. F.; Fontaine, F. G. (2016). “Spontaneous reduction of a hydroborane to generate a B-B single bond using a frustrated Lewis pair” Angewandte Chemie International Edition 55, 12722-12726.

Matta, C. F. (2016). “Drawing a line under the chemical bond”, Chemistry World 13, (No. 10 (October)), 65.

Terrabuio, L. A.; Haiduke, R. L. A.; Matta, C. F. (2016). “Difluorodiazirine (CF2N2): A comparative quantum mechanical study of the first triplet and first singlet excited states” Chemical Physics Letters 655-656, 92-102.

Terrabuio, L. A.; Haiduke, R. L. A.; Matta, C. F. (2016). “Difluorodiazirine (CF2N2): A Quantum Mechanical Study of the Electron Density and ofthe Electrostatic Potential in the Ground- and First Excited-Electronic States” Theoretical Chemistry Accounts 135: Article#63 (pp. 1-16).

Terrabuio, L. A.; Teodoro, T. Q.; Matta, C. F.; Haiduke, R. L. A. (2016). “An investigation of non-nuclear attractors in heteronuclear diatomic systems” Journal of Physical Chemistry A 120, 1168-1174.

Arabi, A. A.; Matta, C. F. (2016). “Bioisosteric groups in methylsquarate and carboxylic acid: The similarities of their electrostatic potentials and average electron densities” Future Medicinal Chemistry 8, 361-371.

Rodríguez, J. I.; Matta, C. F.; Molina-Brito, B.; Götz A. W. (2016). “A QTAIM topological analysis of the P3HT-PCBM dimer” Chemical Physics Letters 644, 157-162.

Sumar, I.; Cook, R.; Ayers, P. W.; Matta, C. F. (2016). “Aromaticity of rings-in-molecules (RIMs) from electron localization-delocalization matrices (LDMs)” Physica Scripta 91, 013001 (13 pp).

Matta, C. F.; Sadjadi, S.; Braden, D. A.; Frenking, G. (2016). “The barrier to the methyl rotation in cis-2-butene and its isomerization energy to trans-2-butene revisited” Journal of Computational Chemistry 37, 143-154.

Matta, C. F.; Massa, L. (2015). “The energy equivalence of information in the mitochondrion and the thermodynamic efficiency of ATP synthase” Biochemistry 54, 5376-5378.

Huang, L.; Matta, C. F.; Massa, L. (2015). “The kernel energy method (KEM) delivers fast and accurate QTAIM electrostatic charge for atoms in large molecules” Structural Chemistry 26, 1433-1442.

Sumar, I.; Cook, R.; Ayers, P. W.; Matta, C. F. (2015). “AIMLDM: A program to generate and manipulate electron localization-delocalization matrices (LDMs)” Computational and Theoretical Chemistry 1070, 55-67.

Lecomte, C.; Espinosa, E.; Matta, C. F. (2015). “On atom-atom “short contact” bonding interactions in crystals”; International Union of Crystallography Journal (IUCrJ) 2, 161–163.

Huang, L.; Matta, C. F.; Wallace, S.; Massa, L.; Bernal, I. (2015). “A unique trapping by crystal forces of a hydronium cation displaying a transition state structure” Comptes Rendus Chimie 18, 511-515.

Matta, C. F. (2014). “Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization Matrices, and the electrostatic potential”; Journal of Computational Chemistry 35, 1165-1198. [Invited “Feature Article”, journal cover theme].

Timm, M.; Matta, C. F. (2014). “Primary retention following nuclear recoil in β-decay: Proposed synthesis of a metastable rare gas oxide (38ArO4) from (38ClO4–) and the evolution of chemical bonding over the nuclear transmutation reaction path”; Applied Radiation and Isotopes 94, 206-215.

Timm, M. J.; Matta, C. F.;* Massa, L.; Huang, L. (2014). “The localization-delocalization matrix and the electron-density-weighted connectivity matrix of a finite graphene nanoribbon reconstructed from kernel fragments” Journal of Physical Chemistry A 118, 11304-11316.

Sumar, I.; Ayers, P. W.; Matta, C. F. (2014). “Electron localization and delocalization matrices in the prediction of pKa’s and UV-wavelengths of maximum absorbance of p-benzoic acids and the definition of super-atoms in molecules” Chemical Physics Letters 612, 190-197.

Matta, C. F. (2014). “Localization-delocalization matrices: a molecular fingerprinting tool of potential utility in computational medicinal chemistry”, Future Medicinal Chemistry 6, 1475-1479.

Huang, L.; Matta, C. F.; Massa, L. (2014). “A graphene flake under external electric fields reconstructed from field-perturbed kernels”; Carbon 76, 310-320.

Dittrich, B.; Matta, C. F. (2014). “Contributions of charge-density research to medicinal chemistry”; International Union of Crystallography Journal (IUCrJ) 1, 457-469. [Invited “Feature Article”]

Sowlati-Hashjin, S.; Matta, C. F. (2013) “The chemical bond in external electric fields. energies, geometries, and vibrational Stark shifts in diatomic molecules”; Journal of Chemical Physics 139, 144101 (1-14).

Matta, C. F.; Sowlati-Hashjin, S.; Bandrauk, A. D. (2013). “Dipole moment surfaces of the CH4 + •X → CH3• + HX (X = F, Cl) reactions from atomic dipole moment surfaces, and the origins of the sharp extrema of the dipole moments near the transition states”; Journal of Physical Chemistry A 117, 7468-7483.

Sadjadi, S.; Matta, C. F.; Hamilton, I. P. (2013). “Chemical bonding in groups 10, 11, and 12 transition metal homodimers: An electron density study”, Canadian Journal of Chemistry 91, 583-590.

Bensasson, R.; Sowlati-Hashjin, S.; Zoete, V.; Dauzonne, D.; Matta, C. F. (2013). “Physicochemical properties of exogenous molecules correlated with their biological efficacy as protectors against carcinogenesis and inflammation”, International Reviews in Physical Chemistry 32, 393-434. [Financial reward was received from the journal based on referees’ evaluations]

Groves, B. R.; Crawford, S. M.; Lundrigan, T.; Sowlati-Hashjin, S.; Matta, C. F.; Thompson, A. (2013). “Synthesis and characterisation of the unsubstituted dipyrrin and 4,4-dichloro-4-bora-3a,4a-diaza-s-indacene: Improved synthesis and functionalisation of the simplest BODIPY framework”, Chemical Communications 49, 816-818.

Matta, C. F. (2013). “Philosophical aspects and implications of the quantum theory of atoms in molecules (QTAIM)”, Foundations of Chemistry 15, 245-251.

Bader, R. F. W.; Matta, C. F. (2013). “Atoms in molecules as non-overlapping, bounded, space-filling open quantum systems”, Foundations of Chemistry 15, 253-276.

Bendeif, E.-E.; Matta, C. F.; Stradiotto, M.; Fertey, P.; Lecomte, C. (2012). “Can a formally zwitterionic rhodium(I) complex emulate the charge density of a cationic rhodium(I) complex? A combined synchrotron X-ray and theoretical charge density study”, Inorganic Chemistry 51, 3754-3769.

Wallace, S.; Huang, L.; Matta, C. F.; Massa, L.; Bernal, (2012). I. “New structures of hydronium cation clusters”, Comptes Rendus Chimie 15, 700-707. [Cover Feature].

Matta, C. F.; Huang, L.; Massa, L. (2012). “Local intense cellular electric fields and their relevance in the computational modeling of biochemical reactions”, Future Medicinal Chemistry 4, 1873-1875.

Arabi, A. A.; Matta, C. F. (2011). “Effects of external electric fields on double proton transfer kinetics in the formic acid dimer”, Physical Chemistry Chemical Physics (PCCP) 13, 13738-13748.

Matta, C. F.; Sichinga, M.; Ayers, P. W. (2011). “Information theoretic properties from the quantum theory of atoms in molecules” Chemical Physics Letters 514, 379-383.

Sadjadi, A.; Matta, C. F.; Lemke, K.; Hamilton, I. P. (2011). “Relativistic-consistent electron densities of the coinage metal clusters M2, M4, M42-, M4Na2 (M = Cu, Ag, Au): A QTAIM Study” Journal of Physical Chemistry A 115, 13024–13035.

Bohorquez, H.; Boyd, R. J.; Matta, C. F. (2011). Molecular model with quantum mechanical bonding information, Journal of Physical Chemistry A 115, 12991–12997.

Matta, C. F.; Huang, L.; Massa, L. (2011). “The characterization of a trihydrogen bond on the basis of the topology of the electron density”, Journal of Physical Chemistry A 115, 12451–12458.

Huang, L.; Matta, C. F.; Massa, L. (2011). “Ion induced dipole clusters Hn– (3 ≤ n-odd ≤ 13): Density functional theory calculations of structure and energy”, Journal of Physical Chemistry A 115, 12445–12450.

Matta, C. F.; Arabi, A. A. (2011). “Electron density descriptors as predictors in quantitative structure-to-activity/property-relationships (QSAR/QSPR)”, Future Medicinal Chemistry 3, 969-994. [Invited].

Cukrowski, I.; Matta, C. F. (2011). “Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges”, Computational and Theoretical Chemistry 966, 213-219.

Huang, L.; Bohorquez, H.; Matta, C. F.; Massa, L. (2011). “The kernel energy method: Application to graphene and extended aromatics”, International Journal of Quantum Chemistry 111, 4150–4157.

Matta, C. F.; Massa, L., Keith T. A. (2011). “Richard F. W. Bader: A True Pioneer”, Journal of Physical Chemistry A 115, 12427-12431. [Cover Feature].

Matta, C. F.; Massa, L. (2011). “Subsystem quantum mechanics and in-silico medicinal and biological chemistry”, Future Medicinal Chemistry, 3, 1971–1974.

Matta, C. F.; Massa, L; Gubskaya, V. A.; Knoll, E. (2011) “Can one take the logarithm or the sine of a dimensioned quantity or a unit? Dimensional analysis involving transcendental functions”, Journal of Chemical Education 88, 67–70.

Cukrowski, I; Matta, C. F. (2010). “Hydrogen-hydrogen bonding: A stabilizing interaction in strained chelating rings of metal complexes in aqueous phase”, Chemical Physics Letters 499 66–69.

Walker, V. E. J.; Castillo, N.; Matta, C. F.; Boyd, R. J. (2010) “The effect of multiplicity on the size of iron (II) and the structure of iron (II) porphyrins”, Journal of Physical Chemistry A, 114, 10315–10319.

Matta, C. F.; Arabi, A. A.; Weaver, D. F. (2010). “The bioisosteric similarity of the tetrazole and carboxylate anions: Clues from the topologies of the electrostatic potential and of the electron density”, European Journal of Medicinal Chemistry 45, 1868–1872.

Matta, C. F. (2010). “How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically-relevant set of molecules”, Journal of Computational Chemistry 31, 1297-1311.

Bohórquez, H. J.; Matta, C. F.; Boyd, R. J. (2010). “The localized electron detector as an ab initio representation of molecular structures”, International Journal of Quantum Chemistry 110, 2418-2425.

Arabi, A. A.; Matta, C. F. (2009). “Where is electronic energy stored in an adenosine triphosphate?”, Journal of Physical Chemistry A 113, 3360-3368. [Cover Feature].

Matta, C. F.; Arabi, A., Keith, T. A. (2007). “Atomic contributions to the dissociation energy of the P-O(H) Bond in hydrogen phosphate anion (HPO42-): Disentangling the effect of Mg2+”, Journal of Physical Chemistry A 111, 8864-8872.

Taylor, A.; Matta, C. F.; Boyd, R. J. (2007). “The hydrated electron as a pseudo-atom in cavity-bound water clusters”, Journal of Chemical Theory and Computation 3, 1054-1063.

Hernández-Trujillo, J.; Matta C. F. (2007). “Hydrogen-hydrogen bonding in biphenyl revisited”, Structural Chemistry 18, 849-857.

Wolstenholme, D.; Matta, C. F.; Cameron, T. S. (2007). “Experimental and theoretical charge density study of a highly twisted polycyclic aromatic hydrocarbon: 4-Methyl-[4]helicene”, Journal of Physical Chemistry A 111, 8803-8813.

Matta, C. F., Castillo, N., Boyd, R. J. (2006). “Atomic contributions to bond dissociation energies in aliphatic hydrocarbons”, Journal of Chemical Physics. 125, 204103-(1-13).

Zhurova, E. A.; Matta, C. F.; Wu, N.; Chen, Y.-S., Pinkerton, A. A. (2006). “Experimental and theoretical electron density study of estrone”, Journal of the American Chemical Society, 128, 8849-8861.

Bandrauk, A. D.; Sedik, E. S.; Matta, C. F. (2006). “Laser control of reaction paths in ion-molecule reactions”, Molecular Physics, 104, 95-102.

Matta, C. F.; Castillo, N.; Boyd, R. J. (2006). “Extended weak bonding interactions in DNA: pi-stacking (base-base), base-backbone, and backbone-backbone interactions”, Journal of Physical Chemistry B 110, 563-578.

Matta, C. F.; Bader, R. F. W. (2006). “An experimentalist’s reply to ‘What is an atom in a molecule?’ ”, Journal of Physical Chemistry A. 110, 6365-6371.

Dobrin, S.; Harikumar, K. R.; Matta, C. F.; Polanyi, J. C.( ) (2005). “An STM study of the localized atomic reaction of 1,2 and 1,4-dibromoxylene at Si(111) 7×7”, Surface Science 580, 39-50.

Matta, C. F.; Castillo, N.; Boyd, R. J. (2005). “Characterization of a closed-shell fluorine-fluorine bonding interaction in aromatic compounds on the basis of the electron density”, Journal of Physical Chemistry A; 109, 3669-3681.

Castillo, N.; Matta, C. F.; Boyd, R. J. (2005). “Fluorine-fluorine spin-spin coupling constants: Correlations with the delocalization index and with the internuclear separation”, Journal of Chemical Information and Modeling; 45, 354-359.

Castillo, N., Matta, C. F., Boyd, R. J. (2005). “The first example of a cage critical point in a single ring: A novel twisted α-helical ring topology”, Chemical Physics Letters; 409, 265-269.

Matta, C. F.; Polanyi, J. C.(a) (2004). “Effect of adatom-to-adatom separation on the reactivity of dihalobenzenes at Si(111)77 surfaces: chemistry on a peg-board”, Philosophical Transactions of the Royal Society of London. 362, 1185-1194 (10).

Bandrauk, A. D.; Sedik, E. S.; Matta, C. F. (2004) “Effect of absolute laser phase on reaction paths in laser-induced chemical reactions”, Journal of Chemical Physics, 121, 7764-7775.

Bader, R. F. W.; Matta, C. F.; Cortés-Guzmán, F. (2004). “Where to draw the line in defining a molecular structure”, Organometallics, 23, 6253-6263.

Bader, R. F. W; Matta, C. F. (2004). “Atomic charges are measurable quantum expectation values: A rebuttal of criticisms of QTAIM charges“, Journal of Physical Chemistry A 108, 8385-8394.

Matta, C. F.; Hernández-Trujillo, J.; Tang, T.-H.; and Bader, R. F. W. (2003). “Hydrogen-hydrogen bonding: a stabilizing interaction in molecules and crystals”, Chemistry – A European Journal 9, 1940-1951. [Cover Feature]

Matta, C. F. and Hernández-Trujillo, J. (2003). “Bonding in polycyclic aromatic hydrocarbons in terms of the electron density and of the electron pair density”, Journal of Physical Chemistry A 107, 7496-7504.

Wang, Y.-G.; Matta, C. F.; Werstiuk, N. H. (2003). “Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: Effect of Coulomb correlation”, Journal of Computational Chemistry 24, 1720-1729.

Matta, C. F. and Bader, R. F. W. (2003). “Atoms-in-molecules study of the genetically-encoded amino acids. III. Bond and atomic properties and their correlations with experiment including mutation-induced changes in protein stability and genetic coding”, Proteins: Structure, Function, and Genetics 52, 360-399. [Cover, ranked “Exceptional” by the Faculty of 100 (F1000)].

Matta, C. F. (2003). “Application of the quantum theory of atoms in molecules to selected physicochemical and biophysical problems: focus on correlation with experiment”, Journal of Computational Chemistry 24, 453-462. [Invited Paper].

Matta, C. F.; Cow, C. N.; and Harrison, P. H. M. (2003). “Twisted amides: x-ray crystallographic and theoretical study of two acylated glycolurils with aromatic substituents” Journal of Molecular Structure 660, 81-97.

Matta, C. F.; Hernández-Trujillo, J.; and Bader, R. F. W. (2002). “Proton spin-spin coupling and electron delocalization”, Journal of Physical Chemistry A 106, 7369-7375.

Matta, C. F. and Bader, R. F. W. (2002). “Atoms-in-molecules study of the genetically- encoded amino acids. II. Computational study of molecular geometries”, Proteins: Structure, Function, and Genetics 48, 519-538.

Matta, C. F. and Gillespie, R. J. (2002). “Understanding and interpreting molecular electron density distributions”, Journal of Chemical Education 79, 1141-1152.  [Cover Feature].

Matta, C. F. (2001). “Theoretical reconstruction of the electron density of large molecules from fragments determined as proper open quantum systems: The properties of morphine, the oripavine PEO, and enkephalins”, The Journal of Physical Chemistry A 105, 11088-11101.  [Cover Feature, C&EN Cover Story, issue of 8 Oct. 2001, p. 44].

Bader, R. F. W. and Matta, C. F. (2001). “Properties of atoms in crystals: dielectric polarization”, International Journal of Quantum Chemistry 85, 592-607.

Bader, R. F. W.; Matta, C. F. (2001). “Bonding to titanium”, Inorganic Chemistry 40, 5603-5611.

Duspara, P. A.; Matta, C. F.; Jenkins, S. I.; and Harrison, P. H. M. (2001). “Twisted amides: Synthesis and structure of 1,6-dipivaloyl-3,4,7,8-tetramethyl-2,5-dithioglycoluril”, Organic Letters 3, 495-498. (Link)

Gillespie, R. J. and Matta, C. F. (2001). “Teaching the VSEPR model and electron densities”, Chemistry Education: Research and Practice In Europe 2, 73-90.

Matta, C. F. and Bader, R. F. W. (2000). “An atoms-in-molecules study of the genetically-encoded amino acids. I. Effects of conformation and of tautomerization on geometric, atomic, and bond properties”, Proteins: Structure, Function, and Genetics 40, 310-329.

Matta, C. F.; Cow, C. C., Sun, S.; Britten, J. F.; and Harrison, P. H. M. (2000). “Twisted amides: Crystal and optimized structures, and molecular geometry analysis of 1-acetyl-3,4,7,8-tetramethylglycoluril and1,6-diacetyl-3,4,7,8-tetramethyl-glycoluril”, Journal of Molecular Structure 523, 241-255.

Sun, S.; Britten, J. F.; Cow, C. C.; Matta, C. F.; and Harrison, P. H. M. (1998). “The crystal structure of 3,4,7,8-tetramethylglycoluril”, Canadian Journal of Chemistry 76, 301-306.

Matta, C. F. (1991). “L’effet tunnel : quelques applications”, Bulletin de l’Union des physiciens (BUP) 85 (No. 734), 737-749. (in French).

Computer Software

Vigneau, J.-N.; Fahimi, P., Ebert, M.; Cheng, Y.; Tannahill, C.; Muir, P.; Nguyen-Dang, T.-T. Matta, C. F. (2022). A Python Code to analyze the molecular electrostatic potential of proteins generated by the APBS server. (Chemical Communications (ChemComm) 58, 2650-2653).

Sumar, I.; Cook, R.; Ayers, P. W.; Matta, C. F. (2015). AIMLDM: Program to Generate and Manipulate Electron Localization-Delocalization Matrices (LDMs) (Written in Python). (http://www.cmatta.ca/software/).

Matta, C. F. (2001). QCPE 0801. FRAGDIP: Program to calculate functional group contributions to the molecular dipole moment (Code written in Pascal). (Distributed by the Quantum Chemistry Program Exchange (QCPE), University of Indiana: (http://qcpe.chem.indiana.edu/; http://www.cmatta.ca/software/).)

Matta, C. F. (2001). QCPE 0802. AIMDELOC: Program to calculate electron localization and delocalization indices (Written as a UNIX shell script). (Distributed by the Quantum Chemistry Program Exchange (QCPE), University of Indiana: (http://qcpe.chem.indiana.edu/; http://www.cmatta.ca/software/).)