Anya Gryn'ova

Research output

Research output per year 2010 2015 2017 2018 2023 2024

• 45 Article
• 7 Review article
• 1 Comment/debate

Research output per year

Research output per year

Search results

• 2024

  Accelerated chemical science with AI

  Back, S., Aspuru-Guzik, A., Ceriotti, M., Gryn'ova, G., Grzybowski, B., Gu, G. H., Hein, J., Hippalgaonkar, K., Hormázabal, R., Jung, Y., Kim, S., Kim, W. Y., Moosavi, S. M., Noh, J., Park, C., Schrier, J., Schwaller, P., Tsuda, K., Vegge, T., Lilienfeld, O. A. V., & 1 othersWalsh, A., 1 Jan 2024, In: Digital Discovery. 3, 1, p. 23-33 11 p.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  File

  • Artificial intelligence 100%
  • Education 64%
  • Medical problems 41%
  • Learning algorithms 31%
  • Renewable energy resources 30%
  30 Downloads (Pure)

• Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

  Riedmiller, K., Reiser, P., Bobkova, E., Maltsev, K., Gryn'ova, G., Friederich, P. & Gräter, F., 21 Feb 2024, In: Chemical Science. 15, 7, p. 2518-2527 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Density functional theory 100%
  • Atoms 69%
  • Proteins 61%
  • Hydrogen 53%
  • Energy barriers 34%
  20 Downloads (Pure)

• Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites

  Feeney, T., Petry, J., Torche, A., Hauschild, D., Hacene, B., Wansorra, C., Diercks, A., Ernst, M., Weinhardt, L., Heske, C., Gryn'ova, G., Paetzold, U. W. & Fassl, P., 8 Mar 2024, (E-pub ahead of print) In: Matter. 7

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • acids 100%
  • perovskites 92%
  • interactions 44%
  • solar cells 30%
  • iodides 15%
  32 Downloads (Pure)
• 2023

  CO₂ on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

  Ehlert, C., Piras, A. & Gryn’ova, G., 3 Oct 2023, In: ACS Omega. 8, 39, p. 35768–35778 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • graphene 100%
  • functionals 86%
  • perturbation theory 51%
  • interactions 48%
  • adsorption 46%
  40 Downloads (Pure)

• Collagen breaks at weak sacrificial bonds taming its mechanoradicals

  Rennekamp, B., Karfusehr, C., Kurth, M., Ünal, A., Monego, D., Riedmiller, K., Gryn’ova, G., Hudson, D. M. & Gräter, F., 12 Apr 2023, In: Nature Communications. 14, 11 p., 2075.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • collagens 100%
  • Collagen 84%
  • Rupture 50%
  • Material Aging 27%
  • aging (materials) 24%
  47 Downloads (Pure)

• Crafting molecular architectures with guided diffusion

  Gryn’ova, G., 11 Oct 2023, In: Nature Computational Science. 3, p. 821-822 2 p.

  Research output: Contribution to journal › Comment/debate

• Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery

  Ernst, M. & Gryn'ova, G., Jun 2023, In: Helvetica Chimica Acta. 106, 6, 9 p., e202300013.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Targeted drug delivery 100%
  • Metal-Organic Frameworks 94%
  • Density functional theory 86%
  • Drug delivery 78%
  • Functional groups 76%
  22 Downloads (Pure)

• Host–guest interactions in framework materials: Insight from modeling

  Ernst, M., Evans, J. D. & Gryn'ova, G., Dec 2023, In: Chemical Physics Reviews. 4, 4, 28 p., 041303.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  File

  • adsorbents 100%
  • machine learning 99%
  • organic materials 89%
  • materials science 84%
  • delivery 74%
  149 Downloads (Pure)

• Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach

  Ernst, M., Poręba, T., Gnägi, L. & Gryn’ova, G., 12 Jan 2023, In: The Journal of Physical Chemistry C. 127, 1, p. 523–531 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Pore 100%
  • Adsorption 74%
  • Molecule 53%
  • Strength 48%
  • Energy 35%
  36 Downloads (Pure)

• Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions

  Llenga, S. & Gryn’ova, G., 7 Jun 2023, In: The Journal of Chemical Physics. 158, 21, 13 p., 214116.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Atomic Orbital 100%
  • orbitals 57%
  • matrices 44%
  • coefficients 43%
  • ions 37%
  45 Downloads (Pure)

• Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

  Ehlert, C., Piras, A., Schleicher, J. & Gryn’ova, G., 19 Jan 2023, In: The Journal of Physical Chemistry Letters. 14, 2, p. 476–480 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Chemisorption 100%
  • Hydrocarbon 78%
  • Dioxygen 53%
  • Reduction 50%
  • Catalyst 46%

• Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks

  Fedorov, R. & Gryn’ova, G., 8 Aug 2023, In: Journal of Chemical Theory and Computation. 19, 15, p. 4796–4814 19 p.

  Research output: Contribution to journal › Review article › peer-review

  • Oxidation-Reduction 100%
  • Molecules 74%
  • Organic Molecule 70%
  • machine learning 58%
  • Neural networks 46%
• 2022

  New mechanism for autoxidation of polyolefins: kinetic Monte Carlo modelling of the role of short-chain branches, molecular oxygen and unsaturated moieties

  Keer, L. D., Steenberge, P. V., Reyniers, M-F., Gryn'ova, G., Aitken, H. M. & Coote, M. L., 14 Jun 2022, In: Polymer Chemistry. 13, 22, p. 3304-3314

  Research output: Contribution to journal › Article › peer-review

  • Molecular oxygen 100%
  • PL 732 95%
  • Polyolefins 74%
  • Autoxidation 64%
  • Polyolefin 63%

• Stereoinversion of tetrahedral p-block element hydrides

  Sigmund, L. M., Ehlert, C., Gryn’ova, G. & Greb, L., 21 May 2022, In: The Journal of Chemical Physics. 156, 19, 11 p., 194113.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • hydrides 100%
  • Hydride 83%
  • inversions 80%
  • Potential Energy Surface 62%
  • enthalpy 58%
  18 Downloads (Pure)

• Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective

  Ernst, M. & Gryn'ova, G., 20 Apr 2022, In: ChemPhysChem. 23, 8, 8 p., e202200098.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Strength 100%
  • Metal Organic Framework 91%
  • Molecular Cluster 68%
  • Quantum Theory 66%
  • Density Functional Theory 65%
  18 Downloads (Pure)
• 2021

  Dioxygen Activation and Pyrrole α-Cleavage with Calix[4]pyrrolato Aluminates: Enzyme Model by Structural Constraint

  Sigmund, L. M., Ehlert, C., Enders, M., Graf, J., Gryn'ova, G. & Greb, L., 5 Jul 2021, In: Angewandte Chemie International Edition. 60, 28, p. 15632-15640 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Intersystem Crossing [Singlet->triplet] 100%
  • Triplet Dioxygen 82%
  • Pyrrole 81%
  • Singlet State 50%
  • Aromatization 48%
  24 Downloads (Pure)

• Sensing and sensitivity: Computational chemistry of graphene‐based sensors

  Piras, A., Ehlert, C. & Gryn'ova, G., Sept 2021, In: WIREs Computational Molecular Science. 11, 5, 19 p., e1526.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  File

  • Computational Chemistry 100%
  • Tight Binding Model 53%
  • Simulation 51%
  • Nanoflake 48%
  • High Throughput Screening 43%
  26 Downloads (Pure)
• 2019

  Conceptual Framework of Organic Electronics

  Gryn'ova, G. & Corminboeuf, C., 2019, In: CHIMIA International Journal for Chemistry. 73, p. 245

  Research output: Contribution to journal › Review article › peer-review

  Open Access

• Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions

  Marshall, D. L., Gryn’ova, G., Poad, B. L. J., Bottle, S. E., Trevitt, A. J., Coote, M. L. & Blanksby, S. J., Jan 2019, In: International Journal of Mass Spectrometry. 435, p. 195-203

  Research output: Contribution to journal › Article › peer-review

• Topology-driven single-molecule conductance of carbon nanothreads

  Gryn'ova, G. & Corminboeuf, C., 2019, In: Journal of Physical Chemistry Letters. 10, 4, p. 825–830

  Research output: Contribution to journal › Article › peer-review
• 2018

  Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers

  Vaillant, F. L., Garreau, M., Nicolai, S., Gryn'ova, G., Corminboeuf, C. & Waser, J., 2018, In: Chemical Science. 9, p. 5883-5889

  Research output: Contribution to journal › Article › peer-review

• Noncovalent Molecular Electronics

  Gryn'ova, G. & Corminboeuf, C., 2018, In: Journal of Physical Chemistry Letters. 9, 9, p. 2298–2304

  Research output: Contribution to journal › Article › peer-review

• Read between the Molecules: Computational Insights into Organic Semiconductors

  Gryn’ova, G., Lin, K-H. & Corminboeuf, C., 5 Nov 2018, In: Journal of the American Chemical Society. 140, 48, p. 16370–16386

  Research output: Contribution to journal › Review article › peer-review

• Steric “attraction”: not by dispersion alone

  Gryn’ova, G. & Corminboeuf, C., 19 Jun 2018, In: Beilstein Journal of Organic Chemistry. 14, p. 1482–1490

  Research output: Contribution to journal › Article › peer-review

• The evolution of multiple active site configurations in a designed enzyme

  Hong, N-S., Petrović, D., Lee, R., Gryn’ova, G., Purg, M., Saunders, J., Bauer, P., Carr, P. D., Lin, C-Y., Mabbitt, P. D., Zhang, W., Altamore, T., Easton, C., Coote, M. L., Kamerlin, S. C. L. & Jackson, C. J., 2018, In: Nature Communications. 9, 3900.

  Research output: Contribution to journal › Article › peer-review
• 2017

  Charge transport in highly ordered organic nanofibrils: lessons from modelling

  Gryn'ova, G., Nicolaï, A., Prlj, A., Ollitrault, P., Andrienko, D. & Corminboeuf, C., 2017, In: Journal of Materials Chemistry C. 5, p. 350-361

  Research output: Contribution to journal › Article › peer-review

• Computational design of pH-switchable control agents for nitroxide mediated polymerization

  Gryn’ova, G., Smith, L. M. & Coote, M. L., 2017, In: Physical Chemistry Chemical Physics. 19, p. 22678-22683

  Research output: Contribution to journal › Article › peer-review

• Directionality and the Role of Polarization in Electric Field Effects on Radical Stability

  Gryn'ova, G. & Coote, M. L., 2017, In: Australian Journal of Chemistry. 70, 4, p. 367-372

  Research output: Contribution to journal › Article › peer-review

• Enhancing the power conversion efficiency of dye-sensitized solar cells via molecular plasmon-like excitations

  Li, J-H., Gryn'ova, G., Prlj, A. & Corminboeuf, C., 2017, In: Chemical Communications. 53, p. 2423-2426

  Research output: Contribution to journal › Article › peer-review

• Guidelines and diagnostics for charge carrier tuning in thiophene-based wires

  Gryn'ova, G., Ollitrault, P. J. & Corminboeuf, C., 2017, In: Physical Chemistry Chemical Physics. 19, p. 23254-23259

  Research output: Contribution to journal › Article › peer-review

• Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole‐Transport Properties

  Li, Y., Gryn'ova, G., Saenz, F., Jeanbourquin, X., Sivula, K., Corminboeuf, C. & Waser, J., 12 Jun 2017, In: Chemistry – A European Journal. 23, 13, p. 8058-8065

  Research output: Contribution to journal › Article › peer-review
• 2016

  Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave

  Pahnke, K., Brandt, J., Gryn'ova, G., Lin, C. Y., Altintas, O., Schmidt, F. G., Lederer, A., Coote, M. L. & Barner-Kowollik, C., 2016, In: Angew. Chem. Int. Ed.. 55, 4, p. 1514-1518

  Research output: Contribution to journal › Article › peer-review

• Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors

  Gryn'ova, G. & Corminboeuf, C., 2016, In: Journal of Physical Chemistry Letters. 7, 24, p. 5198–5204

  Research output: Contribution to journal › Article › peer-review

• 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

  Lee, R., Gryn'ova, G., Ingold, K. U. & Coote, M. L., 2016, In: Physical Chemistry Chemical Physics. 18, p. 23673-23679

  Research output: Contribution to journal › Article › peer-review
• 2015

  Chemical shift and coupling constant analysis of dibenzyloxy disulfides

  Stoutenburg, E. G., Gryn'ova, G., Coote, M. L. & Priefer, R., 2015, In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 136, p. 1924-1931

  Research output: Contribution to journal › Article › peer-review

• Entropy driven chain effects on ligation chemistry

  Pahnke, K., Brandt, J., Gryn'ova, G., Lindner, P., Schweins, R., Schmidt, F. G., Lederer, A., Coote, M. L. & Barner-Kowollik, C., 2015, In: Chemical Science. 6, p. 1061-1074

  Research output: Contribution to journal › Article › peer-review

• Experimental demonstration of pH-dependent electrostatic catalysis of radical reactions

  Klinska, M., Smith, L. M., Gryn'ova, G., Banwell, M. G. & Coote, M. L., 2015, In: Chemical Science. 6, p. 5623-5627

  Research output: Contribution to journal › Article › peer-review

• Experimental evidence for competitive N - O and O - C bond homolysis in gas-phase alkoxyamines

  Marshall, D. L., Gryn'ova, G., Coote, M. L., Barker, P. J. & Blanksby, S. J., 2015, In: International Journal of Mass Spectrometry. 378, p. 38-47

  Research output: Contribution to journal › Article › peer-review

• Theory and practice of uncommon molecular electronic configurations

  Gryn'ova, G., Coote, M. L. & Corminboeuf, C., 2015, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 5, 6, p. 440-459

  Research output: Contribution to journal › Review article › peer-review
• 2014

  Desorption electrospray ionisation mass spectrometry of stabilised polyesters reveals activation of hindered amine light stabilisers

  Paine, M. R. L., Gryn'ova, G., Coote, M. L., Barker, P. J. & Blanksby, S. J., 2014, In: Polymer Degradation and Stability . 99, p. 223-232

  Research output: Contribution to journal › Article › peer-review

• Mechanisms and energetics of potassium channel block by local anesthetics and antifungal agents

  Chen, R., Gryn’ova, G., Wu, Y., Coote, M. L. & Chung, S-H., 2014, In: Biochemistry. 53, 43, p. 6786–6792

  Research output: Contribution to journal › Article › peer-review
• 2013

  Computational Evaluation of the Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation

  Gryn'ova, G., Guliashvili, T., Matyjaszewski, K. & Coote, M. L., 2013, In: Australian Journal of Chemistry. 66, 3, p. 308-313

  Research output: Contribution to journal › Article › peer-review

• Origin and Scope of Long-Range Stabilizing Interactions and Associated SOMO-HOMO Conversion in Distonic Radical Anions

  Gryn'ova, G. & Coote, M. L., 2013, In: Journal of the American Chemical Society. 135, 41, p. 15392–15403

  Research output: Contribution to journal › Article › peer-review

• Switching radical stability by pH-induced orbital conversion

  Gryn'ova, G., Marshall, D. L., Blanksby, S. J. & Coote, M. L., 2013, In: Nature Chemistry. 5, p. pages474–481

  Research output: Contribution to journal › Article › peer-review

• Which side-reactions compromise nitroxide mediated polymerization?

  Gryn'ova, G., Lin, C. Y. & Coote, M. L., 2013, In: Polymer Chemistry. 4, p. 3744-3754

  Research output: Contribution to journal › Article › peer-review
• 2012

  Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells

  Gryn'ova, G., Barakat, J. M., Blinco, J. P., Bottle, S. E. & Coote, M. L., 2012, In: Chemistry-a European Journal. 18, 24, p. 7582-7593

  Research output: Contribution to journal › Article › peer-review

• New Insights into the Mechanism of Amine/Nitroxide Cycling during the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers

  Gryn'ova, G., Ingold, K. U. & Coote, M. L., 2012, In: Journal of the American Chemical Society. 134, 31, p. 12979–12988

  Research output: Contribution to journal › Article › peer-review

• Reversible Addition-Fragmentation Chain Transfer Polymerization of Vinyl Chloride

  Abreu, C. M. R., Mendonca, P. V., Serra, A. C., Coelho, J. F. J., Popov, A. V., Gryn'ova, G., Coote, M. L. & Guliashvili, T., 2012, In: Macromolecules. 45, 5, p. 2200–2208

  Research output: Contribution to journal › Article › peer-review
• 2011

  Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: A COSMO-RS simulation

  Kholod, Y. A., Gryn'ova, G., Gorb, L., Hill, F. C. & Leszczynski, J., 2011, In: Chemosphere. 83, 3, p. 287-294

  Research output: Contribution to journal › Article › peer-review

• Oxidation of 4-substituted TEMPO derivatives reveals modifications at the 1-and 4-positions

  Marshall, D. L., Christian, M. L., Gryn'ova, G., Coote, M. L., Barker, P. J. & Blanksby, S. J., 2011, In: Organic & Biomolecular Chemistry. 9, p. 4936-4947

  Research output: Contribution to journal › Article › peer-review