Search Results - "Gryn’ova, Ganna"

Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks by Fedorov, Rostislav, Gryn’ova, Ganna

“…Redox-active organic molecules, i.e., molecules that can relatively easily accept and/or donate electrons, are ubiquitous in biology, chemical synthesis, and…”
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Crafting molecular architectures with guided diffusion by Gryn'ova, Ganna

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Origin and Scope of Long-Range Stabilizing Interactions and Associated SOMO–HOMO Conversion in Distonic Radical Anions by Gryn’ova, Ganna, Coote, Michelle L

“…High-level quantum-chemical methods have been used to study the scope and physical origin of the significant long-range stabilizing interactions between…”
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Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors by Gryn’ova, Ganna, Corminboeuf, Clemence

“…The noncovalent interactions of neutral π-conjugated cores, pertinent to organic semiconductor materials, are intimately related to their charge transport…”
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Read between the Molecules: Computational Insights into Organic Semiconductors by Gryn’ova, Ganna, Lin, Kun-Han, Corminboeuf, Clémence

“…The performance and key electronic properties of molecular organic semiconductors are dictated by the interplay between the chemistry of the molecular core and…”
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Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor by Ehlert, Christopher, Piras, Anna, Schleicher, Juliette, Gryn’ova, Ganna

“…Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use…”
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Steric "attraction": not by dispersion alone by Gryn'ova, Ganna, Corminboeuf, Clémence

“…Non-covalent interactions between neutral, sterically hindered organic molecules generally involve a strong stabilizing contribution from dispersion forces…”
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Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers by Le Vaillant, Franck, Garreau, Marion, Nicolai, Stefano, Gryn'ova, Ganna, Corminboeuf, Clemence, Waser, Jerome

“…Fine-tuned organic photoredox catalysts are introduced for the metal-free alkynylation of alkylnitrile radicals generated oxidative ring opening of cyclic…”
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Topology-Driven Single-Molecule Conductance of Carbon Nanothreads by Gryn’ova, Ganna, Corminboeuf, Clémence

“…Highly conductive single-molecule junctions typically involve π-conjugated molecular bridges, whose frontier molecular orbital energy levels can be fine-tuned…”
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New Insights into the Mechanism of Amine/Nitroxide Cycling during the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers by Gryn’ova, Ganna, Ingold, K. U, Coote, Michelle L

“…High-level ab initio molecular orbital theory calculations are used to identify the origin of the remarkably high inhibition stoichiometric factors exhibited…”
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Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach by Ernst, Michelle, Poręba, Tomasz, Gnägi, Lars, Gryn’ova, Ganna

“…Molecular docking has traditionally mostly been employed in the field of protein–ligand binding. Here, we extend this method, in combination with DFT-level…”
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Conceptual Framework of Organic Electronics by Ganna Gryn'ova, Clémence Corminboeuf

“…In this account, we discuss the common molecular features and the related chemistry concepts across several different areas of organic electronics, including…”
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The evolution of multiple active site configurations in a designed enzyme by Hong, Nan-Sook, Petrović, Dušan, Lee, Richmond, Gryn’ova, Ganna, Purg, Miha, Saunders, Jake, Bauer, Paul, Carr, Paul D., Lin, Ching-Yeh, Mabbitt, Peter D., Zhang, William, Altamore, Timothy, Easton, Chris, Coote, Michelle L., Kamerlin, Shina C. L., Jackson, Colin J.

“…Developments in computational chemistry, bioinformatics, and laboratory evolution have facilitated the de novo design and catalytic optimization of enzymes…”
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CO2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions by Ehlert, Christopher, Piras, Anna, Gryn’ova, Ganna

“…Designing and optimizing graphene-based gas sensors in silico entail constructing appropriate atomistic representations for the physisorption complex of an…”
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Theory and practice of uncommon molecular electronic configurations by Gryn'ova, Ganna, Coote, Michelle L., Corminboeuf, Clemence

“…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…”
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Switching radical stability by pH-induced orbital conversion by Gryn'ova, Ganna, Marshall, David L., Blanksby, Stephen J., Coote, Michelle L.

“…In most radicals the singly occupied molecular orbital (SOMO) is the highest-energy occupied molecular orbital (HOMO); however, in a small number of reported…”
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EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning by Gryn’ova, Ganna, Bereau, Tristan, Müller, Carolin, Friederich, Pascal, Wade, Rebecca C., Nunes-Alves, Ariane, Soares, Thereza A., Merz, Kenneth

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Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells by Gryn'ova, Ganna, Barakat, Jonathan M., Blinco, James P., Bottle, Steven E., Coote, Michelle L.

“…Cyclic nitroxide radicals represent promising alternatives to the iodine‐based redox mediator commonly used in dye‐sensitized solar cells (DSSCs). To date…”
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Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions by Marshall, David L., Gryn’ova, Ganna, Poad, Berwyck L.J., Bottle, Steven E., Trevitt, Adam J., Coote, Michelle L., Blanksby, Stephen J.

“…[Display omitted] •Distonic ions exhibit long-range interactions between charge and radical sites.•Interactions persist in the absence of π-conjugation or…”
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Reversible Addition–Fragmentation Chain Transfer Polymerization of Vinyl Chloride by Abreu, Carlos M. R, Mendonça, Patrícia V, Serra, Arménio C, Coelho, Jorge F. J, Popov, Anatoliy V, Gryn’ova, Ganna, Coote, Michelle L, Guliashvili, Tamaz

“…Controlled/“living” radical polymerization (CLRP) of vinyl chloride (VC) via the reversible addition–fragmentation chain transfer (RAFT) process is reported…”
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