Walter Malone

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 6

Top Topics

Aqueous Solution

Machine Learning

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

Physical chemistry chemical physics : PCCP

Journal of chemical information and modeling

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

Publications

Walter Malone, Johnathan von der Heyde, Abdelkader Kara
Accessing the usefulness of atomic adsorption configurations in predicting the adsorption properties of molecules with machine learning. Physical chemistry chemical physics : PCCP 26 (15) (2024)
Walter Malone, Johnathan von der Heyde, Abdelkader Kara
Accessing the usefulness of atomic adsorption configurations in predicting the adsorption properties of molecules with machine learning. Physical chemistry chemical physics : PCCP (2024)
Victor Manuel Freixas, Walter Malone, Xinyang Li, Huajing Song, Hassiel Negrin-Yuvero, Royle Pérez-Castillo, Alexander White, Tammie R Gibson, Dmitry V Makhov, Dmitrii V Shalashilin, Yu Zhang, Nikita Fedik, Maksim Kulichenko, Richard Messerly, Luke Nambi Mohanam, Sahar Sharifzadeh, Adolfo Bastida, Shaul Mukamel, Sebastian Fernandez-Alberti, Sergei Tretiak
NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations. Journal of chemical theory and computation (2023)
Johnathan von der Heyde, Walter Malone, Nusaiba Zaman, Abdelkader Kara
Combining Deep Learning Neural Networks with Genetic Algorithms to Map Nanocluster Configuration Spaces with Quantum Accuracy at Low Computational Cost. Journal of chemical information and modeling (2023)
Walter Malone, Benjamin Nebgen, Alexander White, Yu Zhang, Huajing Song, Josiah A Bjorgaard, Andrew E Sifain, Beatriz Rodriguez-Hernandez, Victor Manuel Freixas, Sebastian Fernandez-Alberti, Adrian E Roitberg, Tammie R Gibson, Sergei Tretiak
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations. Journal of chemical theory and computation 16 (9) (2020)
Guoqing Zhou, Benjamin T Nebgen, Nicholas Lubbers, Walter Malone, Anders M N Niklasson, Sergei Tretiak
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch. Journal of chemical theory and computation 16 (8) (2020)