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8 results in Authors: Ganna Gryn'ova

Materials Chemistry

Working Paper

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova

Version 2 posted 09 November 2022

496

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Theoretical and Computational Chemistry

Working Paper

CO2 on Graphene: Benchmarking Computational Approaches to Non-Covalent Interactions

Christopher Ehlert, Anna Piras, Ganna Gryn'ova

Version 2 posted 06 March 2023

578

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Theoretical and Computational Chemistry

Working Paper

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

Stiv Llenga, Ganna Gryn'ova

Version 2 posted 29 May 2023

359

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Materials Science

Working Paper

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

Michelle Ernst, Ganna Gryn'ova

Version 1 posted 05 April 2021

322

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Materials Chemistry

Working Paper

Engineering Host-Guest Interactions in Organic Framework Materials for Drug Delivery

Michelle Ernst, Ganna Gryn'ova

Version 2 posted 29 March 2023

288

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Catalysis

Working Paper

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

Christopher Ehlert, Anna Piras, Juliette Schleicher, Ganna Gryn'ova

Version 1 posted 14 November 2022

219

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Materials Science

Working Paper

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

Anna Piras, Ganna Gryn'ova

Version 2 posted 19 April 2021

532

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Theoretical and Computational Chemistry

Working Paper

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, Kiril Maltsev, Ganna Gryn'ova, Pascal Friederich, Frauke Gräter

Version 3 posted 09 January 2024

627

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8 results in Ganna Gryn'ova in Authors: Ganna Gryn'ova

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

CO2 on Graphene: Benchmarking Computational Approaches to Non-Covalent Interactions

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

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

Engineering Host-Guest Interactions in Organic Framework Materials for Drug Delivery

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

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

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

8 results in Authors: Ganna Gryn'ova