| 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 | 81 | 2020 |
| 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 | 37 | 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 | 36 | 2017 |
| 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 | 31 | 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 | 25 | 2017 |
| 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 | 19 | 2023 |
| A coverage dependent study of the adsorption of pyridine on the (111) coinage metal surfaces W Malone, A Kara Surface Science 693, 121525, 2020 | 17 | 2020 |
| 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 | 15 | 2019 |
| 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 | 15 | 2017 |
| Bond order predictions using deep neural networks S Magedov, C Koh, W Malone, N Lubbers, B Nebgen Journal of Applied Physics 129 (6), 2021 | 12 | 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 | 12 | 2020 |
| 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 | 12 | 2018 |
| 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 | 10 | 2023 |
| Exploring thiophene desulfurization: The adsorption of thiophene on transition metal surfaces W Malone, W Kaden, A Kara Surface Science 686, 30-38, 2019 | 10 | 2019 |
| 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 | 8 | 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 | 7 | 2019 |
| 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 | 6 | 2012 |
| 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 | 5 | 2018 |
| Machine learning method to determine concentrations of structural defects in irradiated materials L Johnson, W Malone, J Rizk, R Chen, T Gibson, MWD Cooper, ... Computational Materials Science 242, 113079, 2024 | 4 | 2024 |
| 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 | 4 | 2023 |
