CCC Gruppe
Computational Carbon Chemistry


Peer-reviewed journal articles

36.G. Gryn’ova, C. Corminboeuf§Conceptual Framework of Organic ElectronicsChimia 201973, 245-251.
35.G. Gryn’ova, C. Corminboeuf§Topology-Driven Single-Molecule Conductance of Carbon NanothreadsJ. Phys. Chem. Lett. 201910, 825-830.
34.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 IonsInt. J. Mass. Spec. 2019435, 195-203.
33G. Gryn’ova, K.-H. Lin, C. Corminboeuf§Read between the Molecules: Computational Insights into Organic SemiconductorsJ. Am. Chem. Soc. 2018140, 16370-16386 (invited perspective).
32.G. Gryn’ova, C. Corminboeuf§Noncovalent Molecular ElectronicsJ. Phys. Chem. Lett. 20189, 2298-2304 (top 20 cited articles in April-May 2018, featured in ACS LiveSlidesTM).
31.G. Gryn’ova, C. Corminboeuf§Steric “Attraction”: Not by Dispersion AloneBeilstein J. Org. Chem. 201814, 1482-1490 (part of thematic issue on Dispersion Interactions).
30.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 EthersChem. Sci. 20189, 5883-5889 (featured on a cover; part of 2018 Chemical Science HOT Article Collection).
29.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 EnzymeNature Commun. 20189, 3900.
28.G. Gryn’ova, L. M. Smith, M. L. Coote§Computational Design of pH-Switchable Control Agents for Nitroxide Mediated PolymerizationPhys. Chem. Chem. Phys. 201719, 22678-22683 (part of 2017 PCCP HOT Articles).
27.G. Gryn’ova, P. J. Ollitrault, C. Corminboeuf§Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based WiresPhys. Chem. Chem. Phys. 201719, 23254-23259.
26.Y. Li, G. Gryn’ova, F. Saenz, X. Jeanbourquin, K. Sivula, C. Corminboeuf§, J. Waser§Heterotetracenes: Flexible Synthesis and Hole Transports Assessment Based on ComputationsChem. Eur. J. 201723, 8058-8065.
25.J.-H. Li, G. Gryn’ova, A. Prlj, C. Corminboeuf§Enhancing the Power Conversion Efficiency of Dye-Sensitized Solar Cells via Molecular PlasmonsChem. Comm. 201753, 2423-2426 (featured on a cover).
24.G. Gryn’ova, M. L. Coote§Directionality and the Role of Polarization in Electric Field Effects on Radical StabilityAust. J. Chem. 201770, 367-372.
23.G. Gryn’ova, A. Nicolaï, A. Prlj, P. Ollitrault, D. Andrienko, C. Corminboeuf§Charge Transport in Highly Ordered Organic Nanofibrils: Lessons from ModellingJ. Mater. Chem. C 20175, 350-361.
22.G. Gryn’ova, C. Corminboeuf§Implications of Charge Penetration for the Heteroatom­Containing Organic SemiconductorsJ. Phys. Chem. Lett. 20167, 5198-5204 (featured in ACS LiveSlidesTM).
21.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 DonationPhys. Chem. Chem. Phys. 201618, 23673-23679.
20.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 CleaveAngew. Chem. Int. Ed. 201655, 1514-1518.
19.G. Gryn’ova, M. L. Coote§, C. Corminboeuf§Theory and Practice of Uncommon Molecular Electronic ConfigurationsWIREs Comput. Molec. Sci. 20155, 440-459.
18.M. Klinska, L. M. Smith, G. Gryn’ova, M. G. Banwell, M. L. Coote§Experimental Demonstration of pH-Dependent Electrostatic Catalysis of Radical ReactionsChem. Sci. 20156, 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 ChemistryChem. Sci. 20156, 1061-1074.
16.E. G. Stoutenburg, G. Gryn’ova, M. L. Coote, R. Priefer§Chemical Shift and Coupling Constant Analysis of Dibenzyloxy DisulfidesSpectrochim. Acta, Part A: Mol. Biomol. Spectros. 2015136, 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 AlkoxyaminesInt. J. Mass Spec. 2015378, 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 AgentsBiochemistry 201453, 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 StabilisersPolym. Degrad. Stab.201499, 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 AnionsJ. Am. Chem. Soc. 2013135, 15392-15403.
11.G. Gryn’ova, C. Y. Lin, M. L. Coote§Which Side-Reactions Compromise Nitroxide Mediated Polymerization? Polym. Chem. 20134, 3744-3754 (featured on a cover).
10.G. Gryn’ova, D. L. Marshall, S. J. Blanksby, M. L. Coote§Switching Radical Stability by pH-Induced Orbital ConversionNature Chem. 20135, 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 PolymerisationAust. 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 PolymersJ. Am. Chem. Soc. 2012, 134, 12979-12988 (featured on a 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 CellsChem. Eur. J. 201218, 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 ChlorideMacromolecules 201245, 2200-2208.
5.G. Gryn’ova, J. L. Hodgson, M. L. Coote§Revising the Mechanism of Polymer AutooxidationOrg. Biomol. Chem.20119, 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 PolymerizationPolym. Sci., Ser. C 201153, 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-PositionsOrg. Biomol. Chem. 20119, 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 SimulationChemosphere 201183, 287-294.
1.Md. A. Hossain§, M. A. Saeed, G. Gryn’ova, D. R. Powell, J. Leszczynski§Unusual Complexes of Trapped Methanol with AzacryptandsCryst. Eng. Comm. 201012, 4042-4044.

Book chapters

1.N. Filippov, E. V. Chernikova, V. B. Golubev, G. Gryn’ova, C. Y. Lin, M. L. Coote, Use of Spin Trap Technique for Kinetic Investigation of Elementary Steps of RAFT-Polymerization, In Nitroxides – Theory, Experiment and Applications, Kokorin A.I., Ed., InTech: Rijeka, Croatia (2012), Chapter 15, pp. 407-436.


1.G. Gryn’ova, M. L. Coote, Radical orbital switching, Patent Application No. WO2014121327 A1 (left at PCT stage).

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