Julia Westermayr (J Westermayr)

ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 22

Top Venues

The journal of physical chemistry letters

Nature computational science

The journal of physical chemistry. C, Nanomaterials and interfaces

Chemical science

University of Vienna

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

Affiliation History

University of Vienna Oct 01 2017

Austria

PhD Student :: Institute of Theoretical Chemistry

Publications

Rhyan Barrett, Julia Westermayr
Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules. The journal of physical chemistry letters 15 (1) (2024)
Rhyan Barrett, Julia Westermayr
Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules. The journal of physical chemistry letters 15 (1) (2024)
Rhyan Barrett, Julia Westermayr
Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules. The journal of physical chemistry letters (2024)
Rhyan Barrett, Julia Westermayr
Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules. The journal of physical chemistry letters 15 (1) (2024)
Toni Oestereich, Ralf Tonner, Julia Westermayr
Decoding energy decomposition analysis: Machine-learned Insights on the impact of the density functional on the bonding analysis. Journal of computational chemistry (2023)
Wojciech G Stark, Julia Westermayr, Oscar A Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J Maurer
Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (50) (2023)
Julia Westermayr, Joe Gilkes, Rhyan Barrett, Reinhard J Maurer
High-throughput property-driven generative design of functional organic molecules. Nature computational science 3 (2) (2023)
Julia Westermayr, Joe Gilkes, Rhyan Barrett, Reinhard J Maurer
High-throughput property-driven generative design of functional organic molecules. Nature computational science 3 (2) (2023)
Julia Westermayr, Joe Gilkes, Rhyan Barrett, Reinhard J Maurer
High-throughput property-driven generative design of functional organic molecules. Nature computational science 3 (2) (2023)
Wojciech G Stark, Julia Westermayr, Oscar A Douglas-Gallardo, James Gardner, Scott Habershon, Reinhard J Maurer
Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (50) (2023)
Julia Westermayr, Joe Gilkes, Rhyan Barrett, Reinhard J Maurer
High-throughput property-driven generative design of functional organic molecules. Nature computational science 3 (2) (2023)
Julia Westermayr, Joe Gilkes, Rhyan Barrett, Reinhard J Maurer
High-throughput property-driven generative design of functional organic molecules. Nature computational science 3 (2) (2023)
Julia Westermayr, Michael Gastegger, Dóra Vörös, Lisa Panzenboeck, Florian Joerg, Leticia González, Philipp Marquetand
Deep learning study of tyrosine reveals that roaming can lead to photodamage. Nature chemistry 14 (8) (2022)
Klaudia Cseh, Heiko Geisler, Kristina Stanojkovska, Julia Westermayr, Philipp Brunmayr, Dominik Wenisch, Natalie Gajic, Michaela Hejl, Martin Schaier, Gunda Koellensperger, Michael A Jakupec, Philipp Marquetand, Wolfgang Kandioller
Arene Variation of Highly Cytotoxic Tridentate Naphthoquinone-Based Ruthenium(II) Complexes and In-Depth In Vitro Studies. Pharmaceutics 14 (11) (2022)
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl, Oliver T Hofmann, Reinhard J Maurer
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces. Digital discovery 1 (4) (2022)
Bettina Lier, Peter Poliak, Philipp Marquetand, Julia Westermayr, Chris Oostenbrink
BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations. The journal of physical chemistry letters 13 (17) (2022)
Julia Westermayr, Reinhard J Maurer
Physically inspired deep learning of molecular excitations and photoemission spectra. Chemical science 12 (32) (2021)
Heiko Geisler, Julia Westermayr, Klaudia Cseh, Dominik Wenisch, Valentin Fuchs, Sophia Harringer, Sarah Plutzar, Natalie Gajic, Michaela Hejl, Michael A Jakupec, Philipp Marquetand, Wolfgang Kandioller
Tridentate 3-Substituted Naphthoquinone Ruthenium Arene Complexes: Synthesis, Characterization, Aqueous Behavior, and Theoretical and Biological Studies. Inorganic chemistry 60 (13) (2021)
Julia Westermayr, Michael Gastegger, Kristof T Schütt, Reinhard J Maurer
Perspective on integrating machine learning into computational chemistry and materials science. The Journal of chemical physics 154 (23) (2021)
Julia Westermayr, Philipp Marquetand
Deep learning for UV absorption spectra with SchNarc: First steps toward transferability in chemical compound space. The Journal of chemical physics 153 (15) (2020)
Julia Westermayr, Philipp Marquetand
Machine Learning for Electronically Excited States of Molecules. Chemical reviews 121 (16) (2020)
Julia Westermayr, Michael Gastegger, Maximilian F S J Menger, Sebastian Mai, Leticia González, Philipp Marquetand
Machine learning enables long time scale molecular photodynamics simulations. Chemical science 10 (35) (2019)

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Publication Activity (10 Years)

Top Topics

Top Venues

Julia Westermayr (J Westermayr)