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<loc>https://materialsmodeling.org/publications/2013-Thermodynamic-and-mechanical-properties-of-copper-precipitates-in-alpha-iron-from-atomistic-simulations/</loc>
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<loc>https://materialsmodeling.org/publications/2014-Anisotropic-growth-of-gold-nanoparticles-using-cationic-gemini-surfactants-effects-of-structure-variations-in-head-and-tail-groups/</loc>
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<loc>https://materialsmodeling.org/publications/2014-Efficacy-of-the-DFT+U-formalism-for-modeling-hole-polarons-in-perovskite-oxides/</loc>
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<loc>https://materialsmodeling.org/publications/2014-Molecular-dynamics-simulations-of-shock-induced-plasticity-in-tantalum/</loc>
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<loc>https://materialsmodeling.org/publications/2014-Origin-of-resolution-enhancement-by-co-doping-of-scintillators-Insight-from-electronic-structure-calculations/</loc>
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<loc>https://materialsmodeling.org/publications/2015-A-first-principles-investigation-of-interstitial-defects-in-dilute-tungsten-alloys/</loc>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2023-Phase-transitions-in-inorganic-halide-perovskites-from-machine-learned-potentials/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2023-Quantifying-Dynamic-Tilting-in-Halide-Perovskites-Chemical-Trends-and-Local-Correlations/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2023-Revealing-the-free-energy-landscape-of-halide-perovskites-Metastability-and-transition-characters-in-CsPbBr3-and-MAPbI3/</loc>
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<loc>https://materialsmodeling.org/publications/2023-Small-angle-scattering-tensor-tomography-algorithm-for-robust-reconstruction-of-complex-textures/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2024-Machine-Learning-Based-Interpretation-of-Optical-Properties-of-Colloidal-Gold-with-Convolutional-Neural-Networks/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2024-Machine-Learning-for-Polaritonic-Chemistry-Accessing-chemical-kinetics/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2024-Origin-of-Macroscopic-Observables-of-Strongly-Coupled-Metal-Nanoparticle-Molecule-Systems-from-Microscopic-Electronic-Properties/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2025-Highly-efficient-path-integral-molecular-dynamics-simulations-with-GPUMD-using-neuroevolution-potentials-Case-studies-on-thermal-properties-of-materials/</loc>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2025-NEP89-Universal-neuroevolution-potential-for-inorganic-and-organic-materials-across-89-elements/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2025-Octahedral-tilt-driven-phase-transitions-in-BaZrS3-chalcogenide-perovskite/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2025-Unraveling-the-Nature-of-Vibrational-Dynamics-in-CsPbI3-by-Inelastic-Neutron-Scattering-and-Molecular-Dynamics-Simulations/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2025-Untangling-the-Raman-spectrum-of-cubic-and-tetragonal-BaZrO3/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<loc>https://materialsmodeling.org/publications/2026-Competing-adsorption-of-H-and-CO-on-Pd-alloy-surfaces-Mechanistic-insight-into-the-mitigating-effect-of-Cu-on-CO-poisoning/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
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<loc>https://materialsmodeling.org/publications/2026-Diverse-polymorphism-in-Ruddlesden-Popper-chalcogenides/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/publications/2026-Efficient-method-for-calculation-of-low-temperature-phase-boundaries/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<url>
<loc>https://materialsmodeling.org/publications/2026-Non-Markovian-heat-production-in-ultrafast-phonon-dynamics/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
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<url>
<loc>https://materialsmodeling.org/publications/2026-qNEP-A-highly-efficient-neuroevolution-potential-with-dynamic-charges-for-large-scale-atomistic-simulations/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/publications/2026-rhodent-A-Python-package-for-analyzing-real-time-TDDFT-response/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2012-Magnetic-and-Chemical-Contributions-to-Interface-A-Monte-Carlo-Simulation-Study/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2012-One-shot-free-energy-calculations-for-crystalline-materials/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2013-Thermodynamics-of-gold-nanoparticle-growth-A-first-principles-investigation/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2014-Chemical-ordering-in-inorganic-clathrates-and-its-effect-on-materials-properties/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2014-The-battle-between-Energy-and-Entropy-Molecular-Dynamics-and-Free-Energies/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2015-Defect-properties-in-dilute-tungsten-alloys-from-first-principles-calculations/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2016-Some-phonons-wander-by-mistake-into-the-mess-where-symmetry-breaks-Understanding-low-thermal-conductivity-by-first-principles-calculations/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2016-Structural-and-thermodynamical-properties-of-tungsten-oxides-from-first-principles-calculations/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2016-Thermodynamics-and-Optical-Response-of-Palladium-Gold-Nanoparticles/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2017-Elements-of-modeling-nanoparticle-growth-Surface-thermodynamics-and-dispersive-interactions/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2017-First-principles-study-of-tungsten-based-alloys-From-defect-thermodynamics-to-phase-diagrams/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2018-An-efficient-approach-for-extracting-anharmonic-force-constants-from-atomistic-simulations/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2018-Atomic-scale-modeling-of-ordering-phenomena-in-inorganic-clathrates/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2018-Thermal-transport-in-van-der-Waals-Solids-and-Inorganic-Clathrates-from-first-principles-calculations/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2019-Chemical-Ordering-in-Zeolites-A-computational-study-of-the-aluminium-distribution-in-SSZ-13/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2019-Modeling-colloidal-nanoparticles-From-growth-to-deposition/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2019-Ordering-and-segregation-in-the-PdAuCu-system-Bulk-vs.-surface/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2019-Structure-and-chemical-ordering-in-metallic-nanoparticles-from-atomic-scale-modeling/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2020-Atomic-scale-modeling-of-ordering-phenomena/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2020-Everything-is-imperfect-Studies-on-point-defects-in-insulators/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2020-Hot-carrier-generation-and-transfer-across-nanoparticle-molecule-interfaces/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2020-Optical-response-of-nanoalloy-hydrogen-sensors-from-first-principles/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2020-Opto-vibrational-coupling-in-molecular-solar-thermal-storage-materials/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2021-There-Is-an-Alloy-at-the-End-of-the-Rainbow-Structure-and-Optical-Properties-From-Bulk-to-Nano/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2021-Unlocking-the-potential-of-a-caged-star-Thermoelectric-quaternary-clathrates/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2022-Development-and-application-of-techniques-for-predicting-and-analysing-phonon-derived-materials-properties/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2022-Excitons-in-Perovskites-Microscopic-Modelling-of-Exciton-Spectra-in-Perovskites-and-Exciton-Phonon-Coupling/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2022-Machine-learning-models-for-molecular-potential-energy-surfaces/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2022-Optical-properties-of-point-defects-in-insulators-and-of-transition-metal-dichalcogenides/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2022-Pd-nanoalloys-for-hydrogen-sensing-Multiscale-modeling-of-thermodynamic-and-optical-properties/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2022-The-Path-To-Relaxation-Understanding-thermal-conduction-in-twisted-stacks-with-non-equilibrium-phonon-dynamics/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2023-Hot-carrier-generation-and-strong-coupling-in-metal-nanoparticles/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2024-Beyond-Perturbation-Modeling-Anharmonicity-in-Materials/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2024-Dynamic-Phase-Transitions-in-Mixed-Halide-Perovskites/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2024-Investigating-the-quantum-dynamical-nature-of-perovskites-utilizing-path-integral-molecular-dynamics/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2024-Prioritizing-Structures-for-Neuroevolution-Potentials/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2024-Shedding-light-on-liquid-chromophores-using-machine-learning/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2025-A-Tale-of-Scales-Dynamics-of-Complex-Materials/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2025-Deep-Learning-for-Acceleration-of-Plasmonic-Hydrogen-Sensors/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2025-Hydrogen-in-Ferrite-Systems-with-Carbide-Precipitates/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2025-Light-Matter-Interaction-and-Hot-Carriers-From-Weak-to-Strong-Coupling/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/theses/2025-Modeling-Electron-Phonon-Coupling-in-Perovskites/</loc>
<lastmod>2026-03-23T22:21:56+00:00</lastmod>
</url>
<url>
<loc>https://materialsmodeling.org/assets/theses/2015-Defect-properties-in-dilute-tungsten-alloys-from-first-principles-calculations/</loc>
</url>
<url>
<loc>https://materialsmodeling.org/assets/theses/2016-Some-phonons-wander-by-mistake-into-the-mess-where-symmetry-breaks-Understanding-low-thermal-conductivity-by-first-principles-calculations/</loc>
</url>
<url>
<loc>https://materialsmodeling.org/assets/theses/2018-Thermal-transport-in-van-der-Waals-Solids-and-Inorganic-Clathrates-from-first-principles-calculations/</loc>
</url>
<url>
<loc>https://materialsmodeling.org/assets/theses/2019-Structure-and-chemical-ordering-in-metallic-nanoparticles-from-atomic-scale-modeling/</loc>
</url>
<url>
<loc>https://materialsmodeling.org/contact/</loc>
</url>
<url>
<loc>https://materialsmodeling.org/data-repository/</loc>
</url>
<url>
<loc>https://materialsmodeling.org/funding/</loc>
</url>
<url>
<loc>https://materialsmodeling.org/</loc>
</url>
<url>
<loc>https://materialsmodeling.org/models-ce/</loc>
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<loc>https://materialsmodeling.org/models-fcp/</loc>
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<loc>https://materialsmodeling.org/models-nep/</loc>
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