Ganna Gryn'ova

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 24

Top Venues

Chemical science

Nature computational science

The Journal of chemical physics

The journal of physical chemistry. C, Nanomaterials and interfaces

Heidelberg Institute for Theoretical Studies

Australian National University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Heidelberg Institute for Theoretical Studies Apr 01 2019

Germany

Group Leader :: Computational Carbon Chemistry

Ecole Polytechnique Federale de Lausanne - Jan 31 2019

Switzerland

Postdoctoral Research Fellow :: ISIC

Australian National University

Australia

Postdoctoral Research Fellow :: Research School of Chemistry

Education History

Australian National University Apr 11 2010 - Sep 18 2013

Australia

PHD :: Research School of Chemistry

Publications

Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, Kiril Maltsev, Ganna Gryn'ova, Pascal Friederich, Frauke Gräter
Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins. Chemical science 15 (7) (2024)
Ganna Gryn'ova
Crafting molecular architectures with guided diffusion. Nature computational science 3 (10) (2024)
Ganna Gryn'ova
Crafting molecular architectures with guided diffusion. Nature computational science 3 (10) (2024)
Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, Kiril Maltsev, Ganna Gryn'ova, Pascal Friederich, Frauke Gräter
Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins. Chemical science 15 (7) (2024)
Ganna Gryn'ova
Crafting molecular architectures with guided diffusion. Nature computational science 3 (10) (2024)
Ganna Gryn'ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C Wade, Ariane Nunes-Alves, Thereza A Soares, Kenneth Merz
EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning. Journal of chemical information and modeling 64 (15) (2024)
Seoin Back, Alán Aspuru-Guzik, Michele Ceriotti, Ganna Gryn'ova, Bartosz A Grzybowski, Geun Ho Gu, Jason E Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, Seonah Kim, Woo Youn Kim, Seyed Mohamad Moosavi, Juhwan Noh, Changyoung Park, Joshua Schrier, Philippe Schwaller, Koji Tsuda, Tejs Vegge, O Anatole von Lilienfeld, Aron Walsh
Accelerated chemical science with AI. Digital discovery 3 (1) (2023)
Seoin Back, Alán Aspuru-Guzik, Michele Ceriotti, Ganna Gryn'ova, Bartosz A Grzybowski, Geun Ho Gu, Jason E Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, Seonah Kim, Woo Youn Kim, Seyed Mohamad Moosavi, Juhwan Noh, Changyoung Park, Joshua Schrier, Philippe Schwaller, Koji Tsuda, Tejs Vegge, O Anatole von Lilienfeld, Aron Walsh
Accelerated chemical science with AI. Digital discovery 3 (1) (2023)
Christopher Ehlert, Anna Piras, Juliette Schleicher, Ganna Gryn'ova
Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor. The journal of physical chemistry letters 14 (2) (2023)
Rostislav Fedorov, Ganna Gryn'ova
Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks. Journal of chemical theory and computation (2023)
Christopher Ehlert, Anna Piras, Ganna Gryn'ova
CO 2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions. ACS omega 8 (39) (2023)
Benedikt Rennekamp, Christoph Karfusehr, Markus Kurth, Aysecan Ünal, Debora Monego, Kai Riedmiller, Ganna Gryn'ova, David M Hudson, Frauke Gräter
Collagen breaks at weak sacrificial bonds taming its mechanoradicals. Nature communications 14 (1) (2023)
Stiv Llenga, Ganna Gryn'ova
Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions. The Journal of chemical physics 158 (21) (2023)
Christopher Ehlert, Anna Piras, Juliette Schleicher, Ganna Gryn'ova
Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor. The journal of physical chemistry letters (2023)
Lukas Maximilian Sigmund, Christopher Ehlert, Ganna Gryn'ova, Lutz Greb
Stereoinversion of tetrahedral p-block element hydrides. The Journal of chemical physics 156 (19) (2022)
Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova
Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (1) (2022)
Michelle Ernst, Ganna Gryn'ova
Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective. Chemphyschem : a European journal of chemical physics and physical chemistry 23 (8) (2022)
Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova
Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (1) (2022)
Ganna Gryn'ova, Pauline J Ollitrault, Clémence Corminbœuf
Guidelines and diagnostics for charge carrier tuning in thiophene-based wires. Physical chemistry chemical physics : PCCP 19 (34) (2018)
Ganna Gryn'ova, Clémence Corminbœuf
Steric "attraction": not by dispersion alone. Beilstein journal of organic chemistry 14 (2018)
Franck Le Vaillant, Marion Garreau, Stefano Nicolai, Ganna Gryn'ova, Clémence Corminbœuf, Jérôme Waser
Fine-tuned organic photoredox catalysts for fragmentation-alkynylation cascades of cyclic oxime ethers. Chemical science 9 (27) (2018)
Ganna Gryn'ova, Leesa M Smith, Michelle L Coote
Computational design of pH-switchable control agents for nitroxide mediated polymerization. Physical chemistry chemical physics : PCCP 19 (34) (2018)
Yifan Li, Ganna Gryn'ova, Felipe Saenz, Xavier Jeanbourquin, Kevin Sivula, Clémence Corminbœuf, Jérôme Waser
Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole-Transport Properties. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (33) (2017)
Marta Klinska, Leesa M Smith, Ganna Gryn'ova, Martin G Banwell, Michelle L Coote
Experimental demonstration of pH-dependent electrostatic catalysis of radical reactions. Chemical science 6 (10) (2015)

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Publication Activity (10 Years)

Top Topics

Top Venues

Ganna Gryn'ova