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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
Invited Reviews, Features, and Lecture Notes
- P. Dopieralski, J. Ribas–Arino, D. Marx
"On the Overhelming Complexity of Mechanochemical Disulphide Bond Reduction in Alkaline Solution"
Eds. K. Binder, G. Muller, A. Trautmann, John von Neumann Institute for Computing (NIC)
Julich 2018, vol 49, pp. 165-174 - 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
- 23. M. Rok, M. Moskwa, P. Dopieralski, W. Medycki, M. Zamponic, G. Bator,
"The influence of structure on the methyl group dynamics of the polymorphic complexes: 6,6'-dimethyl-2,2'-dipyridyl with halo derivatives of benzoquinone acids)"
CrystEngComm, 22, 6811-6822 (2020)
doi.org/10.1039/D0CE00973C
ImpF=3.4
- 22. P. Dopieralski, M. E. Zoloff Michoff, D. Marx,
"Mechanochemical Disulfide Reduction Reveals Imprints of Noncovalent Sulfur· · ·Oxygen Chalcogen Bonds in Protein-inspired Mimics in Aqueous Solution"
Phys. Chem. Chem. Phys. (2020)
doi.org/10.1039/D0CP04026F
ImpF=3.4
- 21. I. V. Omelchenko, O. V. Shishkin, P. Dopieralski, Z. Latajka,
"About the aromaticity of symm-triaminotrinitrobenzene"
J. Phys. Chem. A, 123, 2244-2251 (2019) doi:10.1021/acs.jpca.9b00433
ImpF: 2.641
- 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 - 18. P. Dopieralski, J. Ribas–Arino, P. Anjukandi, M. Krupicka, D. Marx
- 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)
- 14. P. Dopieralski, J. Ribas–Arino, P. Anjukandi, M. Krupicka, J. Kiss, D. Marx
- 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
- 2021-2025 National Science Center, Poland (NCN) GRANT No. 2020/37/B/ST4/0042
Ab initio Molecular Dynamics Study on the Influence of Noncovalent Interactions on Mechanochemical Reactivity of Disulfides
- 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
- 20. September 2019, 23rd International Conference on ''Horizons in Hydrogen Bond Research", Amsterdam, Holland
Temperature Driven Interchange of Effective Size of Benzene with Perdeuterated Benzene
- 19. July 2019, 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Tromso, Norway, Poster
Towards the H/D isotope effect. Size of benzene vs perdeuterated benzene
- 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