Ganna Gryn'ova - Dissemin

All papers authored by Ganna Gryn'ova

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2022 Michelle Ernst

, Ganna Gryn'ova

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

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Lies De Keer, Paul Van Steenberge

, Marie-Françoise Reyniers

, Ganna Gryn'ova

, Heather M. Aitken

, Michelle L. Coote

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

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2021 Anna Piras

, Christopher Ehlert

, Ganna Gryn'ova

Cover Image, Volume 11, Issue 5

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This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Anna Piras, Ganna Gryn'ova

The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants

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Christopher Ehlert, Anna Piras, Ganna Gryn'ova

Assessing in Silico Models and Methods for Non-Covalent Interactions between Graphene and Small Molecules

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Anna Piras

, Christopher Ehlert

, Ganna Gryn'ova

Sensing and sensitivity: Computational chemistry of graphene‐based sensors

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2019 Ganna Gryn’ova

, Clémence Corminboeuf

Topology-Driven Single-Molecule Conductance of Carbon Nanothreads

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David L. Marshall

, Ganna Gryn’ova

, Berwyck L. J. Poad, Steven E. Bottle

, Adam J. Trevitt, Michelle L. Coote, Stephen J. Blanksby

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

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2018 Ganna Gryn’ova

, Kun-Han Lin, Clémence Corminboeuf

Read between the Molecules: Computational Insights into Organic Semiconductors

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Nan-Sook Hong, Dušan Petrović

, Richmond Lee, Ganna Gryn’ova

, Miha Purg, Jake Saunders, Paul Bauer, Paul D. Carr, Ching-Yeh Lin, Peter D. Mabbitt

, William Zhang

, Timothy Altamore, Chris Easton

, Michelle L. Coote

, Shina C. L. Kamerlin

and 1 other authors

The evolution of multiple active site configurations in a designed enzyme

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G. Gryn’ova

, C. Corminboeuf

Noncovalent Molecular Electronics

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2017 Yifan Li, Ganna Gryn'ova

, Felipe Saenz, Xavier Jeanbourquin, Kevin Sivula, Clémence Corminboeuf

, Jérôme Waser

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

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Ganna Gryn'ova

, Pauline J. Ollitrault, Clémence Corminboeuf

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

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Ganna Gryn'ova

, Michelle L. Coote

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

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Ganna Gryn’ova

, Adrien Nicolaï, Antonio Prlj, Pauline Ollitrault, Denis Andrienko, Clemence Corminboeuf

Charge transport in highly ordered organic nanofibrils: lessons from modelling

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Jian-Hao Li, Ganna Gryn'ova

, Antonio Prlj, Clemence Corminboeuf

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

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2016 Ganna Gryn'Ova

, Clemence Corminboeuf

Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors

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Richmond Lee

, Ganna Gryn'ova

, K. U. Ingold, Michelle L. Coote

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

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2015 Kai Pahnke, Josef Brandt, Ganna Gryn'ova

, Ching Y. Lin, Ozcan Altintas, Friedrich G. Schmidt, Albena Lederer, Michelle L. Coote, Christopher Barner-Kowollik

Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave

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Kai Pahnke, Josef Brandt, Ganna Gryn'ova

, Ching Y. Lin, Ozcan Altintas, Friedrich G. Schmidt, Albena Lederer, Michelle L. Coote, Christopher Barner-Kowollik

Entropisch bedingte Selektivität der Kettenspaltung oder: Wo Makromoleküle sich trennen

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All papers authored by Ganna Gryn'ova