| Very fast averaging of thermal properties of crystals by molecular simulation SG Moustafa, AJ Schultz, DA Kofke Physical Review E 92 (4), 043303, 2015 | 35 | 2015 |
| Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure SG Moustafa, AJ Schultz, E Zurek, DA Kofke Physical Review B 96 (1), 014117, 2017 | 33 | 2017 |
| Reformulation of ensemble averages via coordinate mapping AJ Schultz, SG Moustafa, W Lin, SJ Weinstein, DA Kofke Journal of chemical theory and computation 12 (4), 1491-1498, 2016 | 33 | 2016 |
| Harmonically assisted methods for computing the free energy of classical crystals by molecular simulation: A comparative study SG Moustafa, AJ Schultz, DA Kofke Journal of Chemical Theory and Computation 13 (2), 825-834, 2017 | 24 | 2017 |
| Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature SG Moustafa, AJ Schultz, DA Kofke The Journal of chemical physics 149 (12), 2018 | 23 | 2018 |
| A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation SG Moustafa, AJ Schultz, DA Kofke The Journal of Chemical Physics 139 (8), 2013 | 23 | 2013 |
| Free energy and concentration of crystalline vacancies by molecular simulation A Purohit, AJ Schultz, SG Moustafa, JR Errington, DA Kofke Molecular Physics 116 (21-22), 3027-3041, 2018 | 11 | 2018 |
| No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions AJ Schultz, SG Moustafa, DA Kofke Scientific Reports 8 (1), 7295, 2018 | 8 | 2018 |
| Effects of finite size and proton disorder on lattice-dynamics estimates of the free energy of clathrate hydrates SG Moustafa, AJ Schultz, DA Kofke Industrial & Engineering Chemistry Research 54 (16), 4487-4496, 2015 | 7 | 2015 |
| pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging SG Moustafa, A Purohit, AJ Schultz, DA Kofke Computer Physics Communications 258, 107554, 2021 | 4 | 2021 |
| Harmonic Oscillator Staging for Efficient Path Integral Simulations SG Moustafa, AJ Schultz arXiv preprint arXiv:2404.12551, 2024 | 1 | 2024 |
| Reformulation of expressions for thermoelastic properties of crystals using harmonic mapping SG Moustafa, AJ Schultz, DA Kofke Physical Review B 106 (10), 104105, 2022 | 1 | 2022 |
| Harmonic Oscillator Staging Coordinates for Efficient Path Integral Simulations of Quantum Oscillators and Crystals SG Moustafa, AJ Schultz Journal of Chemical Theory and Computation, 2024 | | 2024 |
| Accurate and Fast Estimation of the Continuum Limit in Path Integral Simulations of Quantum Oscillators and Crystals SG Moustafa arXiv preprint arXiv:2405.16717, 2024 | | 2024 |
| Efficient single-run implementation of generalized Einstein relation to compute transport coefficients: A binary-based time sampling SG Moustafa, AJ Schultz, JF Douglas The Journal of Chemical Physics 160 (2), 2024 | | 2024 |
| Generalized Path Integral Energy and Heat Capacity Estimators of Quantum Oscillators and Crystals using Harmonic Mapping SG Moustafa, AJ Schultz | | 2024 |
| [Invited Talk] Quantifying Dynamic Heterogeneity of Glasses: Percolation Perspective D Kofke, SG Moustafa, A Schultz, FW Starr, JF Douglas 2019 AIChE Annual Meeting, 2019 | | 2019 |
| First-principles Anharmonic Free-Energy Calculation of Iron Up to Core Conditions: Implications for Earth Inner Core Crystal Structure S Moustafa, A Schultz, D Kofke APS March Meeting Abstracts 2019, H17. 004, 2019 | | 2019 |
| Implementation of Harmonically Mapped Averaging Methods in Popular Molecular Simulation Codebases A Purohit, SG Moustafa, A Bansal, A Schultz, D Kofke 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Crystal structure of Earth's inner core: A first-principles study SG Moustafa, AJ Schultz, E Zurek, DA Kofke AGU Fall Meeting Abstracts 2017, MR43C-0488, 2017 | | 2017 |
Andrew J. SchultzChemical and Biological Engineering, University at BuffaloVerified email at buffalo.edu