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

• 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

• 20. T. Järvinen, J. Lundell, P. Dopieralski
  "Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex"
  Theor. Chem. Acc. 137,100 (2018)      doi.org/10.1007/s00214-018-2280-6
  ImpF: 1.5
  
  

• 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
  
  

  14. P. Dopieralski, J. Ribas–Arino, P. Anjukandi, M. Krupicka, J. Kiss, D. Marx "The Janus-faced role of external forces in mechanochemical disulfide bond cleavage" Nat. Chem. 5, 685–691 (2013)      doi:10.1038/nchem.1676 ImpF: 20.524 RUB press release "RUB researchers unmask Janus-faced nature of mechanical forces with the Jülich supercomputer" (lang. EN) Juelich press release "Viel bringt nicht immer viel" (lang. DE) Juelich NEW webpage "Mechanochemistry or the “Strange case of Dr. Jekyll and Mr. Hyde"(lang. EN) WCSS press release (lang. PL)

• 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 CO₃^2- 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, 11^th Triennial Congress of the World Association of Theoretical and Computational Chemistry, Munich, Germany, Speaker
  Stressed Disulfide Bonds in Alkaline Solution
  
  

• 15. September 2016, 52^nd 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, 48^th 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 6^th 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