Publications de Ganna Gryn'ova

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Ganna Gryn'ova

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Conceptual Framework of Organic Electronics

The evolution of multiple active site configurations in a designed enzyme

Charge Transport in Organic Nanofibrils: Lessons from Modelling

Read between the Molecules: Computational Insights into Organic Semiconductors

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

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

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

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

Theory And Practice Of Uncommon Molecular Electronic Configurations

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

Implications of Charge Penetration for the Heteroatom-Containing Organic Semiconductors