Institute of Information Engineering, Automation, and Mathematics

Ing. Marián Gall, PhD.

Position:
Secretary of institute
Secretary of department
Lecturer
Department:
Department of Mathematics (DM)
Room:
NB 619
eMail:
Phone:
+421 259 325 344
Research activities:
quantum chemistry; programming: C/C++, python; parallel and GPU programming in an HPC environment; applied mathematics; neural networks
Availability:

Publications

Book

  1. M. Gall – Z. Takáč – T. Visnyai – S. Cesnaková: Základy matematiky (in Slovak), Fakulta chemickej a potravinárskej technológie, 2020.
  2. S. Beláková – M. Gall – Z. Takáč: Foundations of mathematics (in Slovak), Nakladateľstvo STU, 2012.

Chapter or pages in book

  1. M. Gall: Experience with STACK in teaching of mathematics, In ZAMAT 2014, Proceedings of Applied Mathematics and Informatics, Editor(s): A. Kolesárová, M. Nehéz, pp. 59–64, 2014.

Article in journal

  1. J. Matúška – L. Bučinský – M. Gall – M. Pitoňák – M. Štekláč: SchNetPack Hyperparameter Optimization for a More Reliable Top Docking Scores Prediction. Journal of Physical Chemistry B, pp. 4943–4951, 2024.
  2. L. Bučinský – M. Gall – J. Matúška – M. Pitoňák – M. Štekláč: Advances and critical assessment of machine learning techniques for prediction of docking scores. International Journal of Quantum Chemistry, vol. 123, pp. 1–17, 2023.
  3. L. Bučinský – D. Bortňák – M. Gall – J. Matúška – V. Milata – M. Pitoňák – M. Štekláč – D. Végh – D. Zajaček: Machine learning prediction of 3CL(pro) SARS-CoV-2 docking scores. Computational Biology and Chemistry, no. 107656, vol. 98, 2022.
  4. M. Jablonský – M. Štekláč – V. Majová – M. Gall – J. Matúška – M. Pitoňák – L. Bučinský: Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus Slovenský názov:. Biophysical Chemistry, no. 106854, vol. 288, 2022.
  5. M. Malček – K. Čermáková – P. Rapta – M. Gall – L. Bučinský: Tailoring the hydrogen storage performance of the Cr-, Mn-, and Fe-doped circumcoronenes by the presence of N and B co-dopants: Computational study. International Journal of Hydrogen Energy, no. 47, vol. 81, 2022.
  6. N. Krivoňáková – A. Šoltýsová – M. Tamáš – Z. Takáč – J. Krahulec – A. Ficek – M. Gál – M. Gall – M. Fehér – A. Krivjanská – I. Horáková – N. Belišová – A. Butor Škulcová – P. Bímová – T. Mackuľak: Mathematical modeling based on RT‑qPCR analysis of SARS‑CoV‑2 in wastewater as a tool for epidemiology. Scientific Reports, no. art. no. 19456, vol. 11, pp. 1–10, 2021.
  7. T. Csanádi – M. Gall – M. Vojtko – A. Kovalčíková – M. Hnatko – J. Dusza – P. Šajgalík: Micro scale fracture strength of grains and grain boundaries in polycrystalline La-doped β-Si3N4 ceramics. Journal of the European Ceramic Society, no. 14, vol. 40, pp. 4783–4791, 2020.
  8. M. Malček – B. Vénosová – I. Jelemenská – J. Kožíšek – M. Gall – L. Bučinský: Coordination bonding in dicopper and dichromium tetrakis(mu-acetato)-diaqua complexes: Nature, strength, length, and topology. Journal of Computational Chemistry, no. 7, vol. 41, pp. 698–714, 2020.
  9. M. Gall – L. Bučinský – S. Komorovsky: General build up of K basis and K matrix in the diagonalization approach. Determination of Kramers configuration state functions. International Journal of Quantum Chemistry, no. 16, vol. 118, 2018.
  10. P. Herich – L. Bučinský – M. Breza – M. Gall – M. Fronc – V. Petříček – J. Kožíšek: Electronic structure of two isostructural “paddle-wheel” complexes: a comparative study.. Acta Crystallographica Section B-Structural Science, no. 6, vol. 74, pp. 681–692, 2018.
  11. L. Bučinský – G. Büchel – R. Ponec – P. Rapta – M. Breza – J. Kožíšek – M. Gall – S. Biskupič – M. Fronc – K. Schiessl – O. Cuzan – D. Prodius – C. Turta – S. Shova – D. Zajac – V. Arion: On the electronic structure of mer,trans-[RuCl3(1H-indazole)2(NO)], a hypothetical metabolite of the antitumor drug sandidate KP1019: an experimental and DFT study. European Journal of Inorganic Chemistry, pp. 2505–2519, 2013.
  12. A. Soroceanu – M. Cazacu – S. Shova – C. Turta – J. Kožíšek – M. Gall – M. Breza – P. Rapta – T. Mac Leod – A. Pombeiro – J. Telser – A. Dobrov – V. Arion: Copper(II) Complexes with Schiff Bases Containing a Disiloxane Unit: Synthesis, Structure, Bonding Features and Catalytic Activity for Aerobic Oxidation of Benzyl Alcohol. European Journal of Inorganic Chemistry, pp. 1458–1474, 2013.
  13. M. Gall – M. Breza: QTAIM study of transition metal complexes with cyclophosphazene-based multisite ligands II. Cobalt(II) complexes. Polyhedron, vol. 31, pp. 570–574, 2012.
  14. M. Gall – M. Breza: On electronic structure of tris(dimethylamino)sulphonium heptafluoro-oxocyclotetraphosphazenate. Journal of Molecular Structure: THEOCHEM, vol. 894, pp. 32–35, 2009.
  15. M. Gall – M. Breza: QTAIM study of transition metal complexes with cyclophosphazene-based multisite ligands I: Zinc(II) and nickel(II) complexes. Polyhedron, vol. 28, pp. 521–524, 2009.
  16. M. Gall – M. Breza: On the structure of hexahydroxocyclotriphosphazene. Journal of Molecular Structure: THEOCHEM, vol. 861, pp. 33–38, 2008.

Article in conference proceedings

  1. M. Gall – L. Bučinský – M. Štekláč – J. Matúška – M. Pitoňák: Neural Networks Prediction of Docking Scores. In XXIX. International Conference on Coordination and Bioinorganic Chemistry, pp. 29–29, 2024.
  2. J. Matúška – L. Bučinský – M. Gall – M. Pitoňák – M. Štekláč: Generalization improvement of the neural network constructed by SchNetPack 2.0. In 12th Visegrad symposium on biomolecular interactions, pp. 25–26, 2024.
  3. J. Matúška – L. Bučinský – M. Gall – M. Pitoňák – M. Štekláč: Error analysis of SchNet neural network predictions. In 19th Central European Symposium on Theoretical Chemistry CESTC 2024, pp. 67–67, 2024.
  4. D. Végh – V. Milata – D. Bortňák – B. Pavilek – M. Štekláč – M. Gall – L. Bučinský – T. Mackuľak: The SARS COV-2 virus in the human organism - potential health benefits of chamomile treatment for medicinal purposes. In Current research at the Institute of organic chemistry, catalysis and petrochemistry, Slovenská chemická knižnica, Bratislava, Slovensko, pp. 102–110, 2024.
  5. M. Gall – M. Pitoňák: Improved docking score predictions with a fragment-oriented multi-scale graph attention model. In 17th International Congress of Quantum Chemistry, pp. 338–338, 2023.
  6. M. Štekláč – L. Bučinský – M. Gall – J. Matúška – M. Pitoňák: Utilization of machine learning for prediction of docking scores. In European Conference on Computational & Theoretical Chemistry, pp. 282–282, 2023.
  7. M. Gall – J. Kožíšek: Electronic structure of copper (II) complex Cu(N(C(NH)OCH3)2)2. In International Charge Density Meeting, 2019.
  8. M. Gall – P. Šajgalík – Z. Lenčeš: Ab initio simulation of crack propagation in La and Lu-doped β-S3N4. In XXVII. International Conference on Coordination and Bioinorganic Chemistry, 2019.
  9. M. Gall: Teaching mathematics using STACK in Moodle. Editor(s): Miroslav Hrubý, Pavlína Račková, In Matematika, informační technologie a aplikované vedy (MITAV 2018), Univerzita obrany v Brne, pp. 30–31, 2018.
  10. M. Gall – J. Kožíšek: Agostic Cu-H interaction - charge density study of bis(clonixato) bis(imidazole)copper(II) complex. In XXVI. International Conference on Coordination and Bioinorganic Chemistry, 2017, pp. 43–43, 2017.
  11. M. Gall – J. Kožíšek: Electronic structure of coordination polymer Mn(HCOO)2(H2O)2. In 7th European Charge Density Meeting, pp. 118–118, 2016.
  12. N. Krivoňáková – M. Gall: The Need to Implement E-Course to the basics of university mathematics education. Editor(s): Richtarikova D.,Szarkova D.,Balko L., In APLIMAT 2016 - 15th Conference on Applied Mathematics 2016, Slovak University of Technology in Bratislava, pp. 734–739, 2016.
  13. M. Breza – M. Gall: On magnetic properties of Cu(II) and Cr(II). In XXV. International Conference on Coordination and Bioinorganic Chemistry, pp. 18–26, 2015.
  14. M. Gall – Z. Lenčeš – P. Šajgalík: Ab initio simulation of crack propagation in pure and Y-doped β-S3N4. In XXV. International Conference on Coordination and Bioinorganic Chemistry, pp. 49–57, 2015.
  15. M. Gall – T. Miklovič: Visualization of electron density. Editor(s): Peter Rapta, In Organometallics - Synthesis, Characterisation and Properties, Slovenská chemická knižnica, Bratislava, pp. 29–31, 2014.
  16. M. Gall – M. Breza – J. Kožíšek: QTAIM STUDY OF COPPER(II) AND CHROMIUM(II) ACETATE DIHYDRATE. In XXIV. International Conference on Coordination and Bioinorganic Chemistry, pp. 63–63, 2013.
  17. M. Gall – M. Breza – J. Kožíšek: Electronic Structure of Copper and Chromium Acetate Dihydrate. In European Charge Density Meeting ECDM-6, 2012.
  18. M. Gall – L. Bučinský – J. Kožíšek – M. Breza: Experimental and theoretical studies the [RuCl3(Hind)2(NO)] complex. In XXIII. International Conference on Coordination and Bioinorganic Chemistry, no. 10, pp. 99–105, 2011.

Article in collection

  1. M. Gall: Quantum-chemical study of polyphosphazenes. In Science and supercomputing in Europe, Editor(s): S. Bassini G. Erbacci, CINECA Consorcio Interuniversitario, vol. 2008, pp. 77–81, 2009.

Master's thesis

  1. M. Gall: Molecular evolution in silico (in Slovak). Master's thesis, KM FCHPT STU v Bratislave, 2005.

Institute of Information Engineering, Automation and Mathematics was established in 1.1.2006 from two departments: Department of Information Engineering and Process Control and Department of Mathematics.

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