Preprints and under review

 

Original research peer-reviewed journal articles

45. T. Feeney, J. Petry, A. Torche, D. Hauschild, B. Hacene, C. Wansorra, C. Heske, A. Diercks, M. Ernst, L. Weinhardt, G. Gryn’ova*, U. W. Paetzold*, P. Fassl*, Understanding and Exploiting Interfacial Interactions Between Phosphonic Acid Functional Groups and Co-Evaporated Perovskites, Matter 2024, 7, 1-25.

44. K. Riedmiller, P. Reiser, E. Bobkova, K. Maltsev, G. Gryn’ova, P. Friederich*, F. Gräter*, Substituting Density Functional Theory in Reaction Barrier Calculations for Hydrogen Atom Transfer in Proteins, Chem. Sci. 2024, 15, 2518-2527.

43. C. Ehlert*, A. Piras, G. Gryn’ova*, CO2 on Graphene: Benchmarking Computational Approaches to Non-Covalent Interactions, ACS Omega 2023, 8, 35768.

42. S. Llenga, G. Gryn’ova*, Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions, J. Chem. Phys. 2023, 158, 214116 (Special issue “Machine Learning Hits Molecular Simulations”).

41. M. Ernst*, G. Gryn’ova*, Engineering Host-Guest Interactions in Organic Framework Materials for Drug Delivery, Helv. Chim. Acta 2023, 106, e202300013.

40. B. Rennekamp, C. Karfusehr, M. Kurth, A. Ünal, D. Monego, K. Riedmiller, G. Gryn’ova, D. M. Hudson, F. Gräter*, Collagen Breaks at Weak Sacrificial Bonds Taming its Mechanoradicals, Nat. Commun. 2023, 14, 2075.

39. C. Ehlert, A. Piras, J. Schleicher, G. Gryn’ova*, Metal-Free Molecular Catalysts for Oxygen Reduction Reaction: Electron Affinity as Activity Descriptor, J. Phys. Chem. Lett. 2023, 14, 476-480.

38. M. Ernst*, T. Poręba, L. Gnägi, G. Gryn’ova*, Locating Guest Molecules inside Metal-Organic Framework Pores: a Multilevel Computational Approach, J. Phys. Chem. C 2023, 127, 523-531.

37. L. M. Sigmund, C. Ehlert, G. Gryn’ova, L. Greb*, Stereoinversion of Tetrahedral p-Block Element Hydrides, J. Chem. Phys. 2022, 156, 194113.

36. L. De Keer, P. Van Steenberge§, M.-F. Reyniers, G. Gryn’ova, H. M. Aitken, M. L. Coote*, New Mechanism for Autoxidation of Polyolefins: Kinetic Monte Carlo Modelling of the Role of Short-Chain Branches, Molecular Oxygen and Unsaturated Moieties, Polym. Chem. 2022, 13, 3304-3314.

35. M. Ernst*, G. Gryn’ova*, Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective, ChemPhysChem 2022, 23, e202200098

34. L. M. Sigmund, C. Ehlert, M. Enders, J. Graf, G. Gryn’ova, L. Greb*, Dioxygen Activation and Pyrrole α-Cleavage with Calix[4]pyrrolato Aluminates: Enzyme Model by Structural Constraint, Angew. Chem. Int. Ed. 2021, 60, 15632-15640 (hot paper).

​33. G. Gryn’ova, C. Corminboeuf*, Topology-Driven Single-Molecule Conductance of Carbon Nanothreads, J. Phys. Chem. Lett. 2019, 10, 825-830 (featured on the cover).

32. D. L. Marshall§, G. Gryn’ova, B. L. J. Poad, S. E. Bottle, A. J. Trevitt, M. L. Coote, S. J. Blanksby*, Experimental Evidence for Long-Range Stabilizing and Destabilizing Interactions between Charge and Radical Sites in Distonic Ions, Int. J. Mass. Spec. 2019, 435, 195-203.

31. G. Gryn’ova, C. Corminboeuf*, Noncovalent Molecular Electronics, J. Phys. Chem. Lett. 2018, 9, 2298-2304 (top 20 cited articles in April-May 2018, featured in ACS LiveSlidesTM).

30. G. Gryn’ova, C. Corminboeuf*, Steric “Attraction”: Not by Dispersion Alone, Beilstein J. Org. Chem. 2018, 14, 1482-1490 (part of thematic issue on Dispersion Interactions).

29. F. Le Vaillant, M. Garreau, S. Nicolai, G. Gryn’ova, C. Corminboeuf, J. Waser*, Fine-Tuned Organic Photoredox Catalysts for Fragmentation-Alkynylation Cascades of Cyclic Oxime Ethers, Chem. Sci. 2018, 9, 5883-5889 (featured on a cover; part of 2018 Chemical Science HOT Article Collection).

28. N.-S. Hong, D. Petrović, R. Lee, G. Gryn’ova, M. Purg, J. Saunders, P. Bauer, P. D. Carr, C.-Y. Lin, P. D. Mabbitt, W. Zhang, T. Altamore, C. J. Easton, M. L. Coote, S. C. L. Kamerlin, C. J. Jackson*, The Evolution of Multiple Active Site Configurations in a Designed Enzyme, Nature Commun. 2018, 9, 3900.

27. G. Gryn’ova, L. M. Smith, M. L. Coote*, Computational Design of pH-Switchable Control Agents for Nitroxide Mediated Polymerization, Phys. Chem. Chem. Phys. 2017, 19, 22678-22683 (part of 2017 PCCP HOT Articles).

26. G. Gryn’ova, P. J. Ollitrault, C. Corminboeuf*, Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires, Phys. Chem. Chem. Phys. 2017, 19, 23254-23259.

25. Y. Li, G. Gryn’ova, F. Saenz, X. Jeanbourquin, K. Sivula, C. Corminboeuf*, J. Waser*, Heterotetracenes: Flexible Synthesis and Hole Transports Assessment Based on Computations, Chem. Eur. J. 2017, 23, 8058-8065.

24. J.-H. Li, G. Gryn’ova, A. Prlj, C. Corminboeuf*, Enhancing the Power Conversion Efficiency of Dye-Sensitized Solar Cells via Molecular Plasmons, Chem. Comm. 2017, 53, 2423-2426 (featured on the cover).

23. G. Gryn’ova, M. L. Coote*, Directionality and the Role of Polarization in Electric Field Effects on Radical Stability, Aust. J. Chem. 2017, 70, 367-372.

22. G. Gryn’ova, A. Nicolaï, A. Prlj, P. Ollitrault, D. Andrienko, C. Corminboeuf*, Charge Transport in Highly Ordered Organic Nanofibrils: Lessons from Modelling, J. Mater. Chem. C 2017, 5, 350-361.

21. G. Gryn’ova, C. Corminboeuf*, Implications of Charge Penetration for the Heteroatom ­Containing Organic Semiconductors, J. Phys. Chem. Lett. 2016, 7, 5198-5204 (featured in ACS LiveSlidesTM).

20. R. Lee, G. Gryn’ova, K. U. Ingold*, M. L. Coote*, Why are sec-Alkylperoxyl Bimolecular Self-Reactions Orders of Magnitude Faster than the Analogous Reactions of tert-Alkylperoxyls? The Unanticipated Role of CH Hydrogen Bond Donation, Phys. Chem. Chem. Phys. 2016, 18, 23673-23679.

19. K. Pahnke, J. Brandt, G. Gryn’ova, C. Y. Lin, O. Altintas, F. G. Schmidt, A. Lederer*, M. L. Coote*, C. Barner-Kowollik*, Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave, Angew. Chem. Int. Ed. 2016, 55, 1514-1518.

18. M. Klinska, L. M. Smith, G. Gryn’ova, M. G. Banwell, M. L. Coote*, Experimental Demonstration of pH-Dependent Electrostatic Catalysis of Radical Reactions, Chem. Sci. 2015, 6, 5623-5627.

17. K. Pahnke, J. Brandt, G. Gryn’ova, P. Lindner, R. Schweins, F. G. Schmidt, A. Lederer*, M. L. Coote*, C. Barner-Kowollik*, Entropy Driven Chain Effects on Ligation Chemistry, Chem. Sci. 2015, 6, 1061-1074.

16. E. G. Stoutenburg, G. Gryn'ova, M. L. Coote, R. Priefer*, Chemical Shift and Coupling Constant Analysis of Dibenzyloxy Disulfides, Spectrochim. Acta, Part A: Mol. Biomol. Spectros. 2015, 136, 1924-1931.

15. D. L. Marshall, G. Gryn'ova, M. L. Coote, P. J. Barker, S. J. Blanksby*, Experimental Evidence for Competitive N-O and O-C Bond Homolysis in Gas-Phase Alkoxyamines, Int. J. Mass Spec. 2015, 378, 38-47.

14. R. Chen*, G. Gryn'ova, Y.-L. Wu, M. L. Coote, S.-H. Chung, Mechanisms and Energetics of Potassium Channel Block by local Anesthetics and Antifungal Agents, Biochemistry 2014, 53, 6786-6792.

13. M. R. L. Paine, G. Gryn'ova, M. L. Coote, P. J. Barker, S. J. Blanksby*, Desorption Electrospray Ionisation Mass Spectrometry of Stabilised Polyesters Reveals Activation of Hindered Amine Light Stabilisers, Polym. Degrad. Stab. 2014, 99, 223-232.

12. G. Gryn’ova, M. L. Coote*, Origin and Scope of Long-Range Stabilizing Interactions and Associated SOMO–HOMO Conversion in Distonic Radical Anions, J. Am. Chem. Soc. 2013, 135, 15392-15403.

11. G. Gryn’ova, C. Y. Lin, M. L. Coote*, Which Side-Reactions Compromise Nitroxide Mediated Polymerization? Polym. Chem. 2013, 4, 3744-3754 (featured on the cover).

10. G. Gryn’ova, D. L. Marshall, S. J. Blanksby, M. L. Coote*, Switching Radical Stability by pH-Induced Orbital Conversion, Nat. Chem. 2013, 5, 474-481.

9. G. Gryn'ova, T. Guliashvili§, K. Matyjaszewski, M. L. Coote*, Computational Evaluation of Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation, Aust. J. Chem. 2013, 66, 308-313.

8. G. Gryn’ova, K. U. Ingold, M. L. Coote*, New Insights into the Mechanism of Amine / Nitroxide Cycling During the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers, J. Am. Chem. Soc. 2012, 134, 12979-12988 (featured on the cover).

7. G. Gryn’ova, J. M. Barakat, J. P. Blinco, S. E. Bottle, M. L. Coote*, Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells, Chem. Eur. J. 2012, 18, 7582-7593.

6. C. M. R. Abreu, P. V. Mendonca, A. C. Serra, J. F. J. Coelho*, A. V. Popov, G. Gryn'ova, M. L. Coote*, T. Guliashvili*, Reversible Addition-Fragmentation Chain Transfer Polymerization of Vinyl Chloride, Macromolecules 2012, 45, 2200-2208.

5. G. Gryn’ova, J. L. Hodgson, M. L. Coote*, Revising the Mechanism of Polymer Autooxidation, Org. Biomol. Chem. 2011, 9, 480-490.

4. V. B. Golubev, A. N. Filippov, E. V. Chernikova*, M. L. Coote*, C. Y. Lin, G. Gryn’ova, The Use of Spin Traps for the Kinetic Investigation of Elementary Events of Pseudoliving Radical Reversible Addition Fragmentation Chain Transfer Polymerization, Polym. Sci., Ser. C 2011, 53, 14-26.

3. D. L. Marshall, M. L. Christian, G. Gryn’ova, M. L. Coote, P. J. Barker, S. J. Blanksby*, Oxidation of 4-Substituted TEMPO Derivatives Reveals Modifications at the 1- and 4-Positions, Org. Biomol. Chem. 2011, 9, 4936-4947.

2. Y. A. Kholod*, G. Gryn’ova, L. Gorb, F. C. Hill, J. Leszczynski, Evaluation of the Dependence of Aqueous Solubility of Nitro Compounds on Temperature and Salinity: a COSMO-RS Simulation, Chemosphere 2011, 83, 287-294.

1. Md. A. Hossain*, M. A. Saeed, G. Gryn’ova, D. R. Powell, J. Leszczynski*, Unusual Complexes of Trapped Methanol with Azacryptands, Cryst. Eng. Comm. 2010, 12, 4042-4044.