Walter Malone

8PUBLICATIONS
25CO-AUTHORS
Chemical and thermal processes in energy and combustionData structures and algorithmsCatalysis and mechanisms of reactionsTheory and design of materialsEvolutionary computation
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Publications (8)

|Sep 03, 2026
Active Learning for Optimizing Adsorption Energy Predictions in Large Chemical Spaces.

|Jul 30, 2026
Screening foundational machine learning models using the adsorption of thiophene on transition metal surfaces.

|Dec 26, 2025
Atomistic Mechanisms of Ti3AlC2 Etching: Oxidation, Surface Stability, and Selectivity.

Valentina Nesterova, Ana-Maria Stratulat, Walter Malone

|Apr 02, 2024
Accessing the usefulness of atomic adsorption configurations in predicting the adsorption properties of molecules with machine learning.

Walter Malone, Johnathan von der Heyde, Abdelkader Kara

|Aug 14, 2023
Combining Deep Learning Neural Networks with Genetic Algorithms to Map Nanocluster Configuration Spaces with Quantum Accuracy at Low Computational Cost.

Johnathan von der Heyde, Walter Malone, Nusaiba Zaman

|Jul 28, 2023
NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.

Victor M Freixas, Walter Malone, Xinyang Li

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Frequent Collaborators

3 joint publications

Sergei Tretiak

2 joint publications

Yu Zhang

2 joint publications

Huajing Song

2 joint publications

Abdelkader Kara