ORDER:

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

     

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

    Books (Forthcoming)
    [2] Matta, C. F.; Huang, L.; Massa, L. (to appear in 2023). Quantum Crystallography, De Gruyter. (In final stages of preparation). (Link)
    [1] Cook, R.; Ayers, P. W.; Matta, C. F. (to appear in 2023). Electron Localization-Delocalization Matrices (LDMs): Theory and Applications, Springer. (In final stages of preparation).
     

    Theses / Dissertations
    [2] 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).
    [1] 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
    [18] Anderson, J. S. M.; Mortera-Carbonell, A. d.-J.; Matta, C. F. (2022) “Non-Nuclear Maxima in the Molecular Electron Density”, Chapter xxx in: Advances in Quantum Chemical Topology Beyond QTAIM, Anderson, J. S. M.; Cortés-Guzmán, F.; Rodríguez, J. I. (Eds.), Elsevier, The Netherlands. (Submitted, in review). (Link)
    [17] Massa, L.; Fahimi, P.; Castanedo, L. A. M.; Matta, C. F. (2022) “In-Silico Approaches and Challenges for Quantum Theoretic Calculations on Macromolecules”, Chapter 6 in: In-silico Approaches to Macromolecular Chemistry, Thomas, J.; Thomas, S.; Kornweitz, H.; Thomas, M. (Eds.), Elsevier, The Netherlands. (Submitted, in review). (Link)
    [16] Massa, L.; Castanedo, L. A. M.; Fahimi, P.; Matta, C. F. (2022) “Applications of In-Silico Quantum Calculations to Large Systems”, Chapter 7 in: In-silico Approaches to Macromolecular Chemistry, Thomas, J.; Thomas, S.; Kornweitz, H.; Thomas, M. (Eds.), Elsevier, The Netherlands. (Submitted, in review). (Link)
    [15] Lombardi, O.; Matta, C. F. (2022) “Coarse-Graining and the Quantum Theory of Atoms in Molecules (QTAIM)”, Chapter xxx in: Philosophical Perspectives on Quantum Chemistry, Lombardi, O.; Fortin, S.; Martínez González J. C. (Eds.), Springer Nature Switzerland AG. (Submitted). (Link)
    [14] 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). (Link)
    [13] 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). (Link)
    [12] 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). (Link)
    [11] 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). (Link)
    [10] 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). (Link)
    [9] Matta, C. F. (2010) “Reflections on quantum biochemistry: From context to contents” in: Quantum Biochemistry: Electronic Structure and Biological Activity (Vol. 1), Matta, C. F. (Ed.), Wiley-VCH, Weinheim (pp. XI-L). (Link)
    [8] 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). (Link)
    [7] 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). (Link)
    [6] 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). (Link)
    [5] Massa, L.; Matta, C. F.; Yonath, A.([1]), Karle, J.([2]) (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). (Link)
    [4] 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. (Link)
    [3] 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. (Link)
    [2] 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. (Link)
    [1] Bader, R. F. W.; Matta, C. F.; and Martín, F. J. (2003). “Atoms in medicinal chemistry”, in: 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. (Link)
     

    Guest Editor for Special Issues of Journals & Themed Collections
    [8] 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). (Link)
    [7] 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).
    [6] 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).
    [5] 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  last article by Professor Robert G. Parr published posthumously). (Link)
    [4] 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).[3] (Link)
    [3] 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)
    [2] 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)
    [1] 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)
     

    Journals Articles / Papers
    [133] Hooft, G.;[4] Phillips, W. D.;[5] Allen, R. A.; Baggott, J.; Castanedo, L. A. M.; Cetto, A. M.; Coley, A. C.; Dalton, B. J.; Fahimi, P.; Fraks, S.; Frano, A.; Fry, E. S.; Langanke, K.; Nanopoulos, D.; Matta, C. F.; Orzel, C.; Sanghai, V. A. A.; Schuller, I. K.; Shpyrko,O.; Zeilinger, A.; Lidstrom, S. (2022). “The sounds of science – a symphony for many instruments, and voices – Part II”, Physica Scripta, in final stages of preparation.
    [132] Fahimi, P.; Castanedo, L. A. M.; Vernier, T.; Matta, C. F. (2022). “Coupled electrical-thermal feedback control of the inner mitochondrial membrane proton gradient. A hypothesis”; in final stages of preparation.
    [131] Castanedo, L. A. M.; Matta, C. F. (2022). “On the Prebiotic Selection of Nucleotide Anomers: A Computational Study”; Heliyon, accepted, in press. (Link)
    [130] Castanedo, L. A. M.; Matta, C. F. (2022). “On the Prebiotic Selection of Nucleotide Anomers: Computational Data”; Mendeley Data V1, DOI: 10.17632/khxvtshbs2.2. (Link)
    [129] 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, accepted, in press. (Link)
    [128] 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), accepted. (Link)
     [127] 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. (Link)

    [Cover Feature].

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

    (Archived preprint: arXiv:2112.12874 [physics.bio-ph] 23 Dec 2021).
    [126] 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). (Link)
    [125] 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). (Link)
    [124] 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). (Link)
    [123] Fahimi, P.; Matta, C. F. (2022). “The hot mitochondrion paradox: Reconciling theory and experiment”; Trends in Chemistry 4, 96-110. (Link)

    [Selected for “two-months free access” by the Editor].

    (Archived preprint: arXiv:2106.04796 [physics.bio-ph] 10 Jun 2021).
    [122] Matta, C. F.; Massa, L. (2022). “A two projector triple product in quantum crystallography”; International Journal of Quantum Chemistry 122, Article # e26838 (1-7). (Link)

    [Cover Feature].
    [121] Matta, C. F.; Huang, L.; Massa, L. (2021). “Quantum Crystallography: N-Representability Big and Small”; Israel Journal of Chemistry 61, 1-14 (in press). (Link)

    [Invited for a special issue: Rosarium Philsophorum].
    [120] 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. (Link)
    [119] 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. (Link)

    [Selected as: “Editor’s Choice” and Journal’s issue “cover feature”].
    [118] 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. (Link)
    [117] 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. (Link)
    [116] Sadjadi, SA; Matta, C. F.; Hamilton, I. P. (2021). “Bonding and metastability for Group 12 dications”, Journal of Computational Chemistry 42, 40-49. (Link)
    [115] 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. (Link)
    [114] 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 Nonlinear Molecular Responses”, Journal of Physical Chemistry A 124, 4720-4731. [Supplementary Cover Feature] (Link)
    [113] 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. (Link)
    [112] 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]. (Link)
    [111] 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. (Link)
    [110] 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. (Link)
    [109] 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). (Link)
    [108] 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. (Link)
    [107] 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]. (Link)
    [106] Nasr, M. A.; Dovbeshko, G. I; Bearne, S. L.; El-Badri, N.; Matta, C. F. (2019). “Heat Shock Proteins in the ‘Hot’ Mitochondrion: Identity and Putative Roles”, BioEssays 41 (issue 9), Article 1900055, pp. 1-6. (Link)
    [105] 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]. (Link)
    [104] 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. (Link)
    [103] 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. (Link)
    [102] Matta, C. F.; Massa, L. (2018). “Quantum crystallography in medicinal chemistry”, Future Medicinal Chemistry 10, 1525-1527. [Guest Editorial]. (Link)
    [101] 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]. (Link)
    [100] Matta, C. F.; Hutter, M. C. (2018). “Foreword: Computational special focus issue”, Future Medicinal Chemistry 10, 1517-1519. [Guest Editorial]. (Link)
    [99] 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]. (Link)
    [98] 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. (Link)
    [97] 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. (Link)
    [96] 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]. (Link)
    [95] 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]. (Link)
    [94] Massa, L.; Matta, C. F. (2018). “Quantum crystallography: A perspective”, Journal of Computational Chemistry 39, 1021-1028.  [Cover Feature] (Link)
    [93] Massa, L.; Matta, C. F. (2018). “Exploiting the full quantum crystallography”, Canadian Journal of Chemistry 96, 599-605. [Invited Review]. (Link)
    [92] Matta, C. F. (2018). “Molecules as networks: A localization-delocalization matrices approach”, Computational and Theoretical Chemistry 1124, 1-14. [Invited Viewpoint Article]. (Link)
    [91] Malinen, K.; Matta, C. F. (2018). “’Climate Change’ and the ‘Butterfly Effect’ in an eighteenth century monograph”, Foundations of Chemistry 20, 265–268. (Link)
    [90] Matta, C. F., Massa, L.  (2017). “Notes on The Energy Equivalence of Information”, Journal of Physical Chemistry A 121, 9131-9135. [Invited]. (Link)
    [89] Matta, C. F. (2017). “De la topogaphie 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”]. (Link)
    [88] Matta, C. F. (2017). “A Path through Quantum Crystallography: A Short Tribute to Professor Lou Massa”, Structural Chemistry 28, 1279-1283. (Link)
    [87] 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. (Link)
    [86] 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. (Link)
    [85] 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. (Link)
    [84] 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 by the Use of a Lewis Pair” Angewandte Chemie International Edition 55, 12722-12726. (Link)
    [83] Matta, C. F. (2016). “Drawing a line under the chemical bond”, Chemistry World 13, (No. 10 (October)), 65. (Link)
    [82] 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. (Link)
    [81] Terrabuio, L. A.; Haiduke, R. L. A.; Matta, C. F. (2016). “Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states” Theoretical Chemistry Accounts 135: Article#63 (pp. 1-16). (Link)
    [80] Terrabuio, L. A.; Teodoro, T. Q.; Matta, C. F.; Haiduke, R. L. A. (2016). “Nonnuclear Attractors in Heteronuclear Diatomic Systems” Journal of Physical Chemistry A 120, 1168-1174. (Link)
    [79] Arabi, A. A.; Matta, C. F. (2016). “Electrostatic potentials and average electron densities of bioisosteres in methylsquarate and acetic acid” Future Medicinal Chemistry 8, 361-371. (Link)
    [78] 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. (Link)
    [77] 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). (Link)
    [76] 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. (Link)
    [75] Matta, C. F.; Massa, L. (2015). “Energy Equivalence of Information in the Mitochondrion and the Thermodynamic Efficiency of ATP Synthase” Biochemistry 54, 5376-5378. (Link)
    [74] 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. (Link)
    [73] 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. (Link)
    [72] 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. (Link)
    [71] 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. (Link)
    [70] 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]. (Link)
    [69] 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. (Link)
    [68] 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. (Link)
    [67] 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. (Link)
    [66] Matta, C. F. (2014). “Localization-delocalization matrices and electron density-weighted adjacency matrices: new electronic fingerprinting tools for medicinal computational chemistry”, Future Medicinal Chemistry 6, 1475-1479. (Link)
    [65] Huang, L.; Matta, C. F.; Massa, L. (2014). “A graphene flake under external electric fields reconstructed from field-perturbed kernels”; Carbon 76, 310-320. (Link)
    [64] 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”] (Link)
    [63] Sowlati-Hashjin, S.; Matta, C. F. (2013) “The chemical bond in external electric fields: Energies, geometries, and vibrational Stark shifts of diatomic molecules”; Journal of Chemical Physics 139, 144101 (1-14). (Link)
    [62] 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. (Link)
    [61] 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. (Link)
    [60] 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]   (Link)
    [59] 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. (Link)
    [58] Matta, C. F. (2013). “Philosophical aspects and implications of the quantum theory of atoms in molecules (QTAIM)”, Foundations of Chemistry 15, 245-251.(Link)
    [57] 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. (Link)
    [56] 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. (Link)
    [55] 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]. (Link)
    [54] 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. (Link)
    [53] 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. (Link)
    [52] 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. (Link)
    [51] 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. (Link)
    [50] Bohorquez, H.; Boyd, R. J.; Matta, C. F. (2011). “Molecular Model with Quantum Mechanical Bonding Information” Journal of Physical Chemistry A 115, 12991–12997. (Link)
    [49] Matta, C. F.; Huang, L.; Massa, L. (2011). “Characterization of a Trihydrogen Bond on the Basis of the Topology of the Electron Density”, Journal of Physical Chemistry A 115, 12451–12458. (Link)
    [48] 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. (Link)
    [47] Matta, C. F.; Arabi, A. A. (2011). “Electron-density descriptors as predictors in quantitative structure–activity/property relationships and drug design” Future Medicinal Chemistry 3, 969-994. [Invited]. (Link)
    [46] 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. (Link)
    [45] 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. (Link)
    [44] Matta, C. F.; Massa, L., Keith T. A.  (2011). “Richard F. W. Bader: A True Pioneer”, Journal of Physical Chemistry A 115, 12427-12431. (Link) [Cover Feature].
    [43] Matta, C. F.; Massa, L. (2011). “Subsystem quantum mechanics and in-silico medicinal and biological chemistry”, Future Medicinal Chemistry, 3, 1971–1974. (Link)
    [42] 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. (Link)
    [41] 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. (Link)
    [40] 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. (Link)
    [39] 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. (Link)
    [38] 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. (Link)
    [37] 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. (Link)
    [36] Arabi, A. A.; Matta, C. F. (2009). “Where is Electronic Energy Stored in Adenosine Triphosphate?”, Journal of Physical Chemistry A 113, 3360-3368. [Cover Feature]. (Link)
    [35] Matta, C. F.; Arabi, A., Keith, T. A. (2007). “Atomic Partitioning of 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. (Link)
    [34] 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. (Link)
    [33] Hernández-Trujillo, J.; Matta C. F. (2007). “Hydrogen-hydrogen bonding in biphenyl revisited”, Structural Chemistry 18, 849-857. (Link)
    [32] Wolstenholme, D.; Matta, C. F.; Cameron, T. S. (2007). “Experimental and Theoretical Electron Density Study of a Highly Twisted Polycyclic Aromatic Hydrocarbon: 4-Methyl-[4]helicene”, Journal of Physical Chemistry A 111, 8803-8813. (Link)
    [31] 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). (Link)
    [30] 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. (Link)
    [29] Bandrauk, A. D.; Sedik, E. S.; Matta, C. F. (2006). “Laser control of reaction paths in ion-molecule reactions”, Molecular Physics, 104, 95-102. (Link)
    [28] Matta, C. F.; Castillo, N.; Boyd, R. J. (2006). “Extended Weak Bonding Interactions in DNA:  π-Stacking (Base−Base), Base−Backbone, and Backbone−Backbone Interactions”, Journal of Physical Chemistry B 110, 563-578. (Link)
    [27] 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. (Link)
    [26] Dobrin, S.; Harikumar, K. R.; Matta, C. F.; Polanyi, J. C.[6] (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. (Link)
    [25] 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. (Link)
    [24] Castillo, N.; Matta, C. F.; Boyd, R. J. (2005). “Fluorine−Fluorine Spin−Spin Coupling Constants in Aromatic Compounds:  Correlations with the Delocalization Index and with the Internuclear Separation”, Journal of Chemical Information and Modeling; 45, 354-359. (Link)
    [23] 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. (Link)
    [22] Matta, C. F.; Polanyi, J. C.(a) (2004). “Chemistry on a peg-board: the effect of adatom–adatom separation on the reactivity of dihalobenzenes at Si(111)7´7 surfaces”, Philosophical Transactions of the Royal Society of London. 362, 1185-1194 (10). (Link)
    [21] 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. (Link)
    [20] 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. (Link)
    [19] 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. (Link)
    [18] 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] (Link)
    [17] Matta, C. F. and Hernández-Trujillo, J. (2003). “Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization”, Journal of Physical Chemistry A 107, 7496-7504. (Link)
    [16] 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. (Link)
    [15] 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)]. (Link)
    [14] 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]. (Link)
    [13] 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. (Link)
    [12] 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. (Link)
    [11] 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. (Link)
    [10] Matta, C. F. and Gillespie, R. J. (2002). “Understanding and Interpreting Molecular Electron Density Distributions”, Journal of Chemical Education 79, 1141-1152. (Link) [Cover Feature].
    [9] Matta, C. F. (2001). “Theoretical Reconstruction of the Electron Density of Large Molecules from Fragments Determined as Proper Open Quantum Systems:  The Properties of the Oripavine PEO, Enkephalins, and Morphine”, The Journal of Physical Chemistry A 105, 11088-11101. (Link) [Cover Feature, C&EN Cover Story, issue of 8 Oct. 2001, p. 44 (Link)].
    [8] Bader, R. F. W. and Matta, C. F. (2001). “Properties of atoms in crystals: Dielectric polarization”, International Journal of Quantum Chemistry 85, 592-607. (Link)
    [7] Bader, R. F. W.; Matta, C. F. (2001). “Bonding to Titanium”, Inorganic Chemistry 40, 5603-5611. (Link)
    [6] 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)
    [5] 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. (Link)
    [4] 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. (Link)
    [3] 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. (Link)
    [2] 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. (Link)
    [1] Matta, C. F. (1991). “L’effet tunnel : quelques applications”, Bulletin de l’Union des physiciens (BUP)  85 (No. 734), 737-749. (in French). (Link)
     

    Computer Programs
    [3] 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/).
    [2] 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/).)
    [1] 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/).)

    [1] Nobel Laureate (Chemistry, 2009).

    [2] Nobel Laureate (Chemistry, 1985).

    [3] Five more papers by 18 additional authors were submitted to this issue but ended-up in other issues of Structural Chemistry.

    [4] Nobel Laureate (Physics, 1999).

    [5] Nobel Laureate (Physics, 1997).

    [6] Nobel Laureate in Chemistry (1986).