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Przemysław Dopieralski, Ph.D.

Permanent Address:

Research Associate

Faculty of Chemistry

University of Wroclaw, F. Joliot-Curie 14/3A

50-383 Wroclaw, POLAND



Tel. ++48 (0)71 375 7328

e-mail: mclar@elrond.chem.uni.wroc.pl


Adjunct;      Download Curriculum vitae
M.Sc. 2004, Ph.D. 2008.

From 2014 member of The Academy of Young Scholars and Artists


"Some things are easy, they are only hard to do."      A. Einstein

Invited Reviews, Features, and Lecture Notes

  • P. Dopieralski, Z. Latajka
    "Computational mechanochemistry."
    in "Practical aspects of computational chemistry IV", 2016, 233-243.
    ISBN 978-1-4899-7697-0

  • P. Dopieralski, J. Ribas–Arino, D. Marx
    "Force-activated Reactivity of Disulfides
    or the
    ``Strange case of Dr. Jekyll and Mr. Hyde``''
    Eds. K. Binder, G. Munster, R. Kremer, John von Neumann Institute for Computing (NIC)
    Julich 2014, vol 47, pp. 131-138

  • P. Dopieralski, J. Ribas–Arino, D. Marx
    "Mechanochemistry of Covalent Bond Breaking from First Principles Simulations"
    Eds. K. Binder, G. Munster, R. Kremer, John von Neumann Institute for Computing (NIC)
    Julich 2012, vol 45, pp. 115-122

  • P. Dopieralski, P. Anjukandi, J. Ribas–Arino, D. Marx
    Theoretical Mechanochemistry: Stressing Molecules in the Virtual Lab
    InSiDE (Innovatives Supercomputing in Deutschland) 2012, vol. 10, pp. 48-52

The list of publications

  • 19. M. Krupicka, P. Dopieralski, D. Marx
    "Unclicking the Click: Metal-Assisted Mechanochemical Cycloreversion of Triazoles is Possible"
    Angew. Chem. Int. Ed. 56, 7745-7749, (2017)      doi:10.1002/anie.201612507
    ImpF: 11.33

  • 18. P. Dopieralski, J. Ribas–Arino, P. Anjukandi, M. Krupicka, D. Marx
    "Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution"
    Nat. Chem. 9, 164-170 (2017)      doi:10.1038/nchem.2632
    ImpF=23
    Splitting disulphide bonds in water is more complicated than previously thought


  • 17. P. Dopieralski, J. Ribas–Arino, P. Anjukandi, M. Krupicka, D. Marx
    "Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution"
    Angew. Chem. Int. Ed. 55, 1304-1308 (2016)      doi:10.1002/anie.201508005
    ImpF: 11.33


  • 16. P. Anjukandi, P. Dopieralski, J. Ribas-Arino, D. Marx
    "The Effect of Tensile Stress on the Conformational Free Energy Landscape of Disulfide Bonds"
    PLOS One 9(10): e108812 (2014)      DOI: 10.1371/journal.pone.0108812
    ImpF: 3.5

  • 15. Ł. Walewski, P. Dopieralski, O.V. Shishkin, Z. Latajka
    "Quantum delocalization of benzene in the ring puckering coordinates"
    Int. J. Quantum. Chem. 114, 534 (2014)      DOI: 10.1002/qua.24606
    ImpF: 1.357

  • 13. O.V. Shishkin, P. Dopieralski, I.V. Omelchenko, L. Gorb, Z. Latajka, J. Leszczynski
    "Entropy versus aromaticity in the conformational dynamics of aromatic rings"
    J. Mol. Model. 19, 4073-4077 (2013)      doi:10.1007/s00894-012-1670-2
    ImpF: 1.797

  • 12. O.V. Shishkin, P. Dopieralski, I.V. Omelchenko, L. Gorb, Z. Latajka, J. Leszczynski
    "Dynamical Non-Planarity of Benzene. Evidences from the Car-Parrinello Molecular Dynamics Study"
    J. Phys. Chem. Lett. 2, 2881 (2011)      doi:10.1021/jz201327t
    ImpF: 6.213

  • 11. P. Dopieralski, C. L. Perrin, Z. Latajka
    "On the intramolecular hydrogen bond in solution. Car-Parrinello and Path Integrals Molecular Dynamics perspective"
    J. Chem. Theory Comput. 7, 3505 (2011)      doi:10.1021/ct200580c
    ImpF: 5.13

  • 10. P. Dopieralski, J. Ribas–Arino, D. Marx
    "Force–transformed Free Energy Surfaces and Trajectory Shooting Simulations Reveal the Mechano–stereochemistry of Cyclopropane Ring–opening Reactions"
    Angew. Chem. Int. Ed. 50, 7105 (2011)     doi:10.1002/anie.201100399
    ImpF: 12.72

  • 9. P. Dopieralski, A. Burakowski, Z. Latajka, I. Olovsson
    "Hydration of NaHCO3, KHCO3, (HCO3-)2, HCO3- and CO32- from Molecular Dynamics Simulation and Speed of Sound Measurements"
    Chem. Phys. Lett. 507, 89 (2011)     doi:10.1016/j.cplett.2011.03.065
    ImpF: 2.27

  • 8. P. Dopieralski, P. Anjukandi, M. Rueckert, M. Shiga, J. Ribas-Arino, D. Marx
    "On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores"
    J. Mat. Chem. 21, 8309 (2011)     doi:10.1039/C0JM03698F
    ImpF: 5.09

  • 7. P. Dopieralski, Z. Latajka, I. Olovsson
    "Proton transfer dynamics in crystalline maleic acid from molecular dynamics calculations"
    J. Chem. Theory Comput. 6, 1455 (2010)     doi:10.1021/ct100078w
    ImpF: 5.13

  • 6. O.V. Shishkin, P. Dopieralski, G.V. Palamarchuk, Z. Latajka
    "Rotation around glycosidic bond as driving force of proton transfer in protonated 2’-deoxyriboadenosine monophosphate (AMP)"
    Chem. Phys. Lett. 490, 221 (2010)     doi:10.1016/j.cplett.2010.03.044
    ImpF: 2.27

  • 5. P. Dopieralski, Z. Latajka, I. Olovsson
    "Proton transfer dynamics in the (HCO3-)2 dimer of KHCO3 from Car-Parrinello and Path Integrals molecular dynamics calculations"
    Acta Cryst. B66, 222 (2010)     doi:10.1107/S0108768110002314
    ImpF: 1.82

  • 4. P. Dopieralski, J. Panek, K.Mierzwicki, Z. Latajka, H. Ratajczak, A. Barnes
    "Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes of nitropyridines with hydrogen fluoride"
    J. Mol. Struct. THEOCHEM 916, 72 (2009)     doi:10.1016/j.theochem.2009.09.008
    ImpF: 1.28

  • 3. P. Dopieralski, Z. Latajka, I. Olovsson,
    "Proton distribution in KHCO3 from ab initio Molecular Dynamics simulation"
    Chem. Phys. Lett. 476, 223 (2009)      doi:10.1016/j.cplett.2009.06.048
    ImpF: 2.27

  • 2. P. Dopieralski, J. Panek, Z Latajka,
    "First-principles investigation on isomerization by proton transfer in beta-fumaric acid crystal"
    J. Chem. Phys. 130, 164517 (2009)      doi:10.1063/1.3124192
    ImpF: 2.92

  • 1. H. Ratajczak, A. J. Barnes, J. Baran, A. M. Yaremko, Z. Latajka, P. Dopieralski,
    "Anharmonic interactions and infrared bandshape of the hydrogen bond vibration of potassium hydrogen (deuterium) maleate crystals"
    J. Mol. Struct. 887, 9 (2008)      doi:10.1016/j.molstruc.2007.10.005
    ImpF: 1.59

Grants and Awards

  • 2017-2018 National Science Center, Poland (NCN) GRANT No. 2016/23/B/ST4/01099
    Studies on temperature dependance of effective H and D atom sizes in crystal phase by ab initio molecular dynamics.

  • 2015-2017 National Science Center, Poland (NCN) GRANT No. 2014/13/B/ST4/05009
    Understanding disulfides reactivity - mechanochemical perspective

  • 2014-2015 Internal Grant for Young Scientists, Ministry of Science and Higher Education of Poland (MNiSzW) GRANT No. 2450/M/WCH/14
    Is Deuter always smaller than Hydronium? Theoretical investigations by ab initio Molecular Dynamics

  • 2014 Award of the Rector of the University of Wroclaw for scientific achievements in 2013

  • 2012-2015 Juelich JUGENE Computer Grant
    Mechanochemistry of Covalent Bond Breaking from First Principles Simulations (Renewal)

  • 2011 Team Award of the Rector of the University of Wroclaw for scientific achievements in 2010

  • 2011-2012 Juelich JUGENE Computer Grant
    Mechanochemistry of Covalent Bond Breaking from First Principles Simulations (Renewal)

  • 2011-2012 Internal Grant for Young Scientists, Ministry of Science and Higher Education of Poland (MNiSzW) GRANT No. 105/10/E-344/M/2011
    Counterions Influence on the Solvation of Simple Organic Ions - Molecular Dynamics Study

  • 2010-2011 Juelich JUGENE Computer Grant
    Mechanochemistry of Covalent Bond Breaking from First Principles Simulations

  • 2008-2010 Ministry of Science and Higher Education of Poland (MNiSzW) GRANT No. NN2040958833
    Proton Dynamics of Hydrogen Bonded Model Systems – Theoretical Study

  • 2007 Grant of Deutsche-Polnische Gesellschaft der Universitaet Wroclaw

  • 2006 HPC-EUROPA GRANT: HPC04KJFHW RII3-CT-2003-506079
    Ruhr-University Bochum, Prof. Dominik Marx

Conferences/Workshops

  • 18. November 2018, Mechanochemistry: Microscopic and Macroscopic Aspects;
    Beilstein Organic Chemistry Symposium 2018, Ruedesheim, Germany, Poster
    Mechanochemistry of disulfides - from First Principles Simulations

  • 17. September 2017, HBOND2017 - Horizons in Hydrogen Bond Research, Jyvaskyla, Finland, Invited Speaker
    Stressed Disulfide Bonds in Alkaline Solution

  • 16. August 2017, 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry, Munich, Germany, Speaker
    Stressed Disulfide Bonds in Alkaline Solution

  • 15. September 2016, 52nd Symposium on Theoretical Chemistry - STC2016, Bochum, Germany, Poster
    Stressed Disulfide Bonds in Alkaline Solution

  • 14. September 2013, International Symposium on Mechanochemistry
    in Synthesis and Nanoscience, Łochów, Poland, Invited Speaker
    Mechanochemistry: Force as Dr. Jekyll and Mr. Hyde

  • 13. September 2013, CPMD Meeting 2013, Leipzig, Germany
    Molecular Dynamics Perspective On the Intramolecular Hydrogen Bond in Solution

  • 12. August 2013, ISTCP-VIII, The Congress of the International Society of Theoretical Chemical Physics, Budapest, Hungary, Speaker
    Mechanochemistry: The curious case of cyclopropane

  • 11. June 2013, International Opening Symposium of the Cluster of Excellence RESOLV, Bochum, Germany

  • 10. September 2012, 48th Symposium on Theoretical Chemistry, Karlsruhe, Germany
    Mechano-Stereochemistry of Cyclopropane Ring Openinng Reactions

  • 9. July 2012 Workshop: Introduction into the Blue Gene/Q architecture, Julich, Germany

  • 8. February 2012 6th NIC Symposium, Julich, Germany

  • 7. September 2011 CPMD2011: Extending the limits of Ab initio Molecular Dynamics Simulations for Chemistry, Materials Science and Biophysics, Barcelona, Spain
    Force-Transformed Free Energy Surfaces

  • 6. January 2011 15th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Trieste, Italy
    Mechanochemistry

  • 5. July 2010 Modeling and Design of Molecular Materials 2010, Wroclaw, Poland
    Mechanochemistry. The road to understanding

  • 4. June 2008 Conference on Modeling and Computation of Structure and Dynamics of Condensed Phase Systems, Trieste, Italy
    New possible mechanism to obtain fumaric acid isomers

  • 3. September 2007 Horizons in Hydrogen Bond, St. Petersburg, Russia
    Quantum Dynamics Investigation on Proton Transfer in dicarboxilic acid crystals

  • 2. May 2006 III International Conference on Hydrogen Bonding and Molecular Interactions, Kyiv, Ukraine
    Car-Parrinello Molecular Dynamics and Path Integrals Molecular Dynamics of Dicarboxilic Acid Crystals

  • 1. June 2004 School of Organic Physical Chemistry in Polanica Zdroj, Poland
    Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes