Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential. [PDF]
Nat Commun, 2022 Axelrod S +2 more
europepmc +1 more source
Additive Gaussian Process Regression for Predictive Design of High‐Performance, Printable Silicones
Advanced Engineering Materials, EarlyView.A chemistry‐aware design framework for tuning printable polydimethylsiloxane (PDMS) for vat photopolymerization (VPP) is developed using additive Gaussian process (GP) modeling. Polymer network mechanics informs variable groupings, feasible formulation constraints, and interaction variables.
Roxana Carbonell +3 more
wiley +1 more source
Construction of PANoptosis-Inhibiting Carbonized Polymer Dots via Machine Learning Potential for Mitigating Chemodrug-Induced Nephrotoxicity. [PDF]
Adv Sci (Weinh)Liu X +8 more
europepmc +1 more source
Individualized learning potential in stressful times: How to leverage intensive longitudinal data to inform online learning. [PDF]
Comput Human Behav, 2021 Chaku N, Kelly DP, Beltz AM.
europepmc +1 more source
Advanced Engineering Materials, EarlyView.Geometry‐driven thermal behavior in wire‐arc additive manufacturing (WAAM) influences microstructural evolution during nonequilibrium solidification of a chemically complex Fe–Cr–Nb–W–Mo–C nanocomposite system. By comparing different deposits configurations, distinct entropy–cooling rate correlations, segregation, and carbide evolution are revealed ...
Blanca Palacios +5 more
wiley +1 more source
The interlocking process in molecular machines explained by a combined approach: the nudged elastic band method and machine learning potential. [PDF]
Chem SciPeña-Zarate L, Vela A, Tiburcio J.
europepmc +1 more source
Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface. [PDF]
J Chem Phys, 2021 Lin S, Peng D, Yang W, Gu FL, Lan Z.
europepmc +1 more source
Effect of Laser Deoxidation on Adhesive‐Bonded Aluminum in an Oxygen‐Free Atmosphere
Advanced Engineering Materials, EarlyView.This study investigates laser ablation of aluminum under oxygen‐free conditions. The goal is to produce oxide‐free substrates that enable improved adhesive bonding with epoxy. Optimized laser parameters (90% overlap, 300 µJ) combined with oxide‐free substrates result in the highest tensile strength of the adhesive bond.
Sandra Gerland +5 more
wiley +1 more source
Correction to "Machine Learning Potential Analysis of Structural Transition in Cu and Ag Nanoparticles: From Icosahedral to Face-Centered Cubic". [PDF]
J Chem Theory ComputYang Y, Han J, Viñes F, Illas F.
europepmc +1 more source
The Taxonomy of Opportunities to Learn (TxOTL): a tool for understanding the learning potential and substance of interactions in faculty (online) learning community meetings. [PDF]
Int J STEM Educ, 2021 Lau AC +5 more
europepmc +1 more source