Publications by Ganna Gryn'ova

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

Ganna Gryn'ova, Juliette Veronique Schleicher

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, Stefano Nicolai, Ganna Gryn'ova, Franck Le Vaillant, 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

Dusan Petrovic, Ganna Gryn'ova

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

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

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, Pauline Jeanne Ollitrault, Antonio Prlj, Ganna Gryn'ova, Adrien Georges Nicolai

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

Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires

Anne-Clémence Corminboeuf, Pauline Jeanne Ollitrault, Ganna Gryn'ova

Reported experimental trends in charge carrier tuning in single molecule junctions of oligothiophene-based wires are rationalized by means of frontier molecular orbital theory. The length and substituent effects on the frontier orbitals energy levels’ are ...

Royal Soc Chemistry2017

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

Ganna Gryn'ova

High-level ab initio calculations are used to identify the mechanism of secondary (and primary) alkylperoxyl radical termination and explain why their reactions are much faster than their tertiary counterparts. Contrary to existing literature, the decompos ...

Royal Soc Chemistry2016

Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave

Ganna Gryn'ova

We show that, all other conditions being equal, bond cleavage in the middle of molecules is entropically much more favored than bond cleavage at the end. Multiple experimental and theoretical approaches have been used to study the selectivity for bond clea ...

Wiley-VCH Verlag GmbH2016

Implications of Charge Penetration for the Heteroatom-Containing Organic Semiconductors

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The non-covalent interactions of neutral π-conjugated cores, pertinent to organic semiconductor materials, are intimately related to their charge transport properties and involve a subtle interplay of dispersion, Pauli repulsion and electrostatic contribut ...

2016

Theory And Practice Of Uncommon Molecular Electronic Configurations

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The electronic conﬁguration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...

Wiley-Blackwell2015