eddb.pl

Dariusz W. Szczepanik^1,2

¹  Department of Theoretical Chemistry, Jagiellonian University
    Faculty of Chemistry, Gronostajowa 2, 30-387 Krakow, Poland
²  Institute of Computational Chemistry and Catalysis, University of Girona
    C/ Maria Aurèlia Capmany, 69, 17003 Girona, Catalonia, Spain

  Scientific Interests

• Information theory and entropy representation of the electron correlation effects.
  
  • Shannon's algebra of the molecular communication channels;
  • The maximum information-entropy principles in the electronic-structure theory;
  • The resonance-entropy perspective on chemical aromaticity.
• Mathematical chemistry and computational methods in quantum chemistry.
  
  • Markov's stationarity of the 2nd orderd density matrices;
  • The 'physical' non-symmetric orthogonalization schemes;
  • The chemical hamiltonian approaches.
• Quantum theory of chemical bonding, resonance, and reactivity.
  
  • The nucleophilicity index for the electrophilic aromatic substitution reactions;
  • Correlation analysis of chemical bonds;
  • Electron density of delocalized bonds (EDDB).

  Career & Education

1. Research Group of Thermodynamics and Dynamics of Chemical Reactions, Department of Theoretical Chemistry (UJ).
   
   Position: Adiunct ( 2020 - ).
2. DiMoCat group of the Institute of Computational Chemistry and Catalysis (UdG).
   
   Position: Postdoctoral Researcher ( 2018 - 2020 ).
3. Research Group of Organic Semiconductors, Department of Theoretical Chemitry (UJ).
   
   Engineering and Technical Employee, Position: Technician ( 2015 - 2018 ).
4. Quantum Chemistry Group, Department of Theoretical Chemitry (UJ).
   
   Engineering and Technical Employee, Position: Technician ( 2013 - 2015 ).

• Habilitation (pending) - Faculty of Chemistry, Jagiellonian University (2021).
  
  "Electron density of delocalized bonds as a universal tool for assessing global and local effects of chemical resonance".   PL    EN    URL 
• PhD in Theoretical Chemistry (with distinction) - Department of Theoretical Chemitry, Jagiellonian University (2013).
  
  "Probabilistic models of the chemical bond in the function spaces" (supervisor: dr hab. Janusz Mrozek).   PL 
• MSc in Computational Chemistry - Department of Computational Methods in Chemitry, Jagiellonian University (2008).
  
  "Entropic bond indices from information theory" (supervisor: dr hab. Janusz Mrozek).   PL 

  Stipends & Awards

1. Bekker's scholarship, National Agency for Academic Exchange ( 2020 ).
2. Marie Skłodowska-Curie individual fellowship, European Commission - Horizon 2020 ( 2018 ).
3. Polish Minister of Science scholarship for outstanding young scientists ( 2018 ).
4. HPC-Europa3 mobility fellowship, European Commission - Horizon 2020 ( 2017 ).
5. DiMoCat mobility fellowship, Generalitat de Catalunya ( 2016 ).
6. START scholarship for talented researchers before 30, Foundation for Polish Science ( 2015 ).

• Honored doctoral dissertation ( 2013 ).
• The Jagiellonian University Rector's Pro-quality scholarship for the top PhD Candidates ( 2012 - 2013 ).
• The Jagiellonian University (UJ) Rector's scholarship for outstanding PhD students ( 2012 - 2013 ).
• The competitive T-donations for PhD candidates from Jagiellonian University ( 2011 - 2013 ).
• The ITChem2008 Poster Prize, Krakow, Poland ( 2008 ).

  Research Projects

1. Theoretical study of the ground- and excited-state electronic structure of aromatic molecules with RAHBs.
   
   National Agency for Academic Exchange, Poland: PPN/BEK/2019/1/00219, 177k PLN, PI: D.W. Szczepanik ( 2020 - 2021 ).
2. Theoretical description of multifaceted aromaticity in the ground- and excited-state molecular systems.
   
   European Commission: H2020 MSCA-IF-ST-2017, GA: 797335, 158k EUR, PI: D.W. Szczepanik ( 2018 - 2020 ).
3. Theoretical description of the quasi-aromatic stabilization effects in metallacycles with different topology.
   
   European Commission: H2020 RIA-INFRAIA-2016-1, GA: 730897 / HPC17158J2, PI: D.W. Szczepanik ( 2016 - 2017 ).
4. The application of the EDDB method in the analysis of structure and reactivity of molecular systems.
   
   National Science Centre, Poland: 2015/17/D/ST4/00558, 187k PLN, PI: D.W. Szczepanik ( 2016 - 2019 ).
5. Probabilistic models of the chemical bond in the function spaces and physical space.
   
   Ministry of Science and Higher Education, Poland: K/DSC/000133+000987+001469, 45k PLN, PI: D.W. Szczepanik ( 2011 - 2013 ).

• 6 CPU-time grants (total 34 500 000 nh) awarded for ZEUS and PROMETHEUS supercomputers.
  Academic Computer Centre Cyfronet AGH, Krakow, Poland, PI: D.W. Szczepanik ( 2016 - 2021 ).
• 1 CPU-time grant (80 000 nh) awarded for MARENOSTRUM supercomputer.
  Barcelona Supercomputing Center, Barcelona, Spain, PI: D.W. Szczepanik ( 2018 ).

  Scientific Societies Membership

• Polish Chemical Society
  Physical Organic Chemistry Section, Warsaw, Poland ( 2018 - ).
• American Chemical Society
  Physical Chemistry Division (Theoretical Subdivision), Blacksburg, Virginia, USA ( 2018 - ).
• Marie Curie Alumni Association
  Theoretical and Computational Chemistry Panel, Brussels, Belgium ( 2018 - ).

  Scientometrics

• Articles in JCR Journals:  37 (23 );    Book chapters:  2 (1 ).
• Citations:  622,    H-index:  15,    TIF₂₀₂₀:  123.520.

  Journal Reviewership

• JCR reviews:  61,    including:
[ACS]   Organometallics :  1
[ACS]   The Journal of Organic Chemistry :  1
[Elsevier]   Chemical Physics Letters :  6
[Elsevier]   Physica A: Statistical Mechanics and Its Applications :  2
[Elsevier]   Computational and Theoretical Chemistry :  1
[Elsevier]   Journal of Molecular Graphics and Modelling :  1
[Elsevier]   Journal of Molecular Liquids :  1
[Elsevier]   Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy :  1
[MDPI]   Chemistry :  8
[MDPI]   Molecules :  7
[MDPI]   International Journal of Molecular Sciences :  1
[RSC]   Physical Chemistry Chemical Physics :  13
[RSC]   CrystEngComm :  1
[RSC]   RSC Advances :  1
[Springer]   Journal of Molecular Modelling :  1
[Taylor&Francis]   Molecular Physics :  1
[Wiley]   Chemistry - A European Journal :  5
[Wiley]   Chemistry - An Asian Journal :  2
[Wiley]   ChemistrySelect :  2
[Wiley]   International Journal of Quantum Chemistry :  2
[Wiley]   Journal of Physical Organic Chemistry :  2
[Wiley]   Chemistry and Biodiversity :  1
[Wiley]   Journal of Computational Chemistry :  1

Last update:   2021-06-26