Publications de Ganna Gryn'ova

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

Juliette Veronique Schleicher, Ganna Gryn'ova

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

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

Ganna Gryn'ova

Polarizable radical sites in distonic radical anions are stabilized by ostensibly remote negative charges. Computational evidence suggests bond dissociation energies of closed-shell precursors are significantly lowered by through-space interactions with a ...

ELSEVIER SCIENCE BV2019

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

Anne-Clémence Corminboeuf, Ganna Gryn'ova

Highly conductive single-molecule junctions typically involve pi-conjugated molecular bridges, whose frontier molecular orbital energy levels can be fine-tuned to best match the Fermi level of the leads. Fully saturated wires, e.g., alkanes, are typically ...

AMER CHEMICAL SOC2019

Conceptual Framework of Organic Electronics

Anne-Clémence Corminboeuf, Ganna Gryn'ova

In this account, we discuss the common molecular features and the related chemistry concepts across several different areas of organic electronics, including molecular semiconductors and single-molecule junctions. Despite seemingly diverse charge transport ...

2019

Fine-Tuned Organic Photoredox Catalysts for Fragmentation-Alkynylation Cascades of Cyclic Oxime Ethers

Jérôme Waser, Franck Le Vaillant, Stefano Nicolai, Ganna Gryn'ova, Marion Marie-Agnès Garreau

2018

Steric "attraction": not by dispersion alone

Ganna Gryn'ova

2018

Read between the Molecules: Computational Insights into Organic Semiconductors

Anne-Clémence Corminboeuf, Ganna Gryn'ova, Kun-Han Lin

The performance and key electronic properties of molecular organic semiconductors are dictated by the interplay between the chemistry of the molecular core and the intermolecular factors of which manipulation has inspired both experimentalists and theorist ...

AMER CHEMICAL SOC2018

The evolution of multiple active site configurations in a designed enzyme

Ganna Gryn'ova, Dusan Petrovic

Developments in computational chemistry, bioinformatics, and laboratory evolution have facilitated the de novo design and catalytic optimization of enzymes. Besides creating useful catalysts, the generation and iterative improvement of designed enzymes can ...

Nature Publishing Group2018

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

Jérôme Waser, Kevin Sivula, Anne-Clémence Corminboeuf, Felipe Andres Saenz Padilla, Xavier Adrian Jeanbourquin, Ganna Gryn'ova, Yifan Li

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their solid-state and electronic properties are still chall ...

2017

Charge Transport in Organic Nanofibrils: Lessons from Modelling

Anne-Clémence Corminboeuf, Antonio Prlj, Ganna Gryn'ova, Adrien Georges Nicolai, Pauline Jeanne Ollitrault

H-aggregates featuring tight π-stacks of the conjugated heterocyclic cores represent ideal morphologies for 1D organic semiconductors. Such nanofibrils have larger electronic couplings between the adjacent cores compared to the herringbone crystal or amorp ...

Royal Society of Chemistry2017