Thomas D. Daff
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View article: Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage
Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage Open
Materials for vehicular methane storage have been extensively studied, although no suitable material has been found. In this work, we use molecular simulation to investigate three types of carbon-based materials, Schwarzites, layered graph…
View article: Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron
Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron Open
We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total …
View article: Materials design by evolutionary optimization of functional groups in metal-organic frameworks
Materials design by evolutionary optimization of functional groups in metal-organic frameworks Open
Machine learning is used to optimize functional groups of metal-organic frameworks for a specific application.
View article: CCDC 1017488: Experimental Crystal Structure Determination
CCDC 1017488: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: A single-ligand ultra-microporous MOF for precombustion CO <sub>2</sub> capture and hydrogen purification
A single-ligand ultra-microporous MOF for precombustion CO <sub>2</sub> capture and hydrogen purification Open
A single small-ligand–based ultra-microporous MOF showing high CO 2 selectivity and PSA working capacity for H 2 purification.