Walter Malone
Cited by
Cited by
NEXMD software package for nonadiabatic excited state molecular dynamics simulations
W Malone, B Nebgen, A White, Y Zhang, H Song, JA Bjorgaard, AE Sifain, ...
Journal of Chemical Theory and Computation 16 (9), 5771-5783, 2020
Thiophene derivatives on gold and molecular dissociation processes
T Jiang, W Malone, Y Tong, D Dragoe, A Bendounan, A Kara, VA Esaulov
The Journal of Physical Chemistry C 121 (50), 27923-27935, 2017
Graphics processing unit-accelerated semiempirical Born Oppenheimer molecular dynamics using PyTorch
G Zhou, B Nebgen, N Lubbers, W Malone, AMN Niklasson, S Tretiak
Journal of Chemical Theory and Computation 16 (8), 4951-4962, 2020
Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects
W Malone, J Matos, A Kara
Surface Science 669, 121-129, 2018
A van der Waals inclusive density functional theory study of the nature of bonding for thiophene adsorption on Ni (100) and Cu (100) surfaces
W Malone, H Yildirim, J Matos, A Kara
The Journal of Physical Chemistry C 121 (11), 6090-6103, 2017
A coverage dependent study of the adsorption of pyridine on the (111) coinage metal surfaces
W Malone, A Kara
Surface Science 693, 121525, 2020
Atomic Structure of Submonolayer NaCl Grown on Ag (110) Surface
K Quertite, K Lasri, H Enriquez, AJ Mayne, A Bendounan, G Dujardin, ...
The Journal of Physical Chemistry C 121 (37), 20272-20278, 2017
Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt (110) surfaces
W Malone, J Von Der Heyde, A Kara
The Journal of Chemical Physics 149 (21), 2018
Triphenylene‐derived electron acceptors and donors on Ag (111): formation of intermolecular charge‐transfer complexes with common unoccupied molecular states
K Müller, N Schmidt, S Link, R Riedel, J Bock, W Malone, K Lasri, A Kara, ...
Small 15 (33), 1901741, 2019
Bond order predictions using deep neural networks
S Magedov, C Koh, W Malone, N Lubbers, B Nebgen
Journal of Applied Physics 129 (6), 2021
Photoexcitation dynamics in perylene diimide dimers
A Mukazhanova, W Malone, H Negrin-Yuvero, S Fernandez-Alberti, ...
The Journal of Chemical Physics 153 (24), 2020
Exploring thiophene desulfurization: The adsorption of thiophene on transition metal surfaces
W Malone, W Kaden, A Kara
Surface Science 686, 30-38, 2019
NEXMD v2. 0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations
VM Freixas, W Malone, X Li, H Song, H Negrin-Yuvero, R Pérez-Castillo, ...
Journal of Chemical Theory and Computation 19 (16), 5356-5368, 2023
Using DFT Models of Thiophene Adsorption at Transition Metal Interfaces to Interpret Periodic Trends in Thiophene Hydrodesulfurization on Transition Metal Sulfides
W Malone, WE Kaden, A Kara
Catalysis Letters 149, 2953-2960, 2019
Growth of Dihydrotetraazapentacene Layers on Cu (110)
A Thomas, W Malone, T Leoni, A Ranguis, Z Chen, O Siri, A Kara, ...
The Journal of Physical Chemistry C 122 (20), 10828-10834, 2018
Pressure-induced superconductivity in Ba0. 5Sr0. 5Fe2As2
GM Tsoi, W Malone, W Uhoya, JE Mitchell, YK Vohra, LE Wenger, ...
Journal of Physics: Condensed Matter 24 (49), 495702, 2012
Predicting adsorption energies and the physical properties of H, N, and O adsorbed on transition metal surfaces: A machine learning study
W Malone, A Kara
Surface Science 731, 122252, 2023
Chemisorption characteristics of pyridine on Rh, Pd, Pt and Ni (1 1 1)
W Malone, A Kara
Electronic Structure 2 (1), 015001, 2020
Data-driven methods for diffusivity prediction in nuclear fuels
GT Craven, R Chen, MWD Cooper, C Matthews, J Rizk, W Malone, ...
Computational Materials Science 230, 112442, 2023
Combining Deep Learning Neural Networks with Genetic Algorithms to Map Nanocluster Configuration Spaces with Quantum Accuracy at Low Computational Cost
J von der Heyde, W Malone, N Zaman, A Kara
Journal of Chemical Information and Modeling 63 (16), 5045-5055, 2023
The system can't perform the operation now. Try again later.
Articles 1–20