Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.
Michaud-Agrawal, E
4 Pith papers cite this work. Polarity classification is still indexing.
4
Pith papers citing it
years
2026 4verdicts
UNVERDICTED 4representative citing papers
Ammonia poisons PEM fuel cell cathodes by ammonium ions displacing hydronium at sulfonic acid sites and forming hydronium-absorbing ion clusters via hydrogen bonds, with higher temperatures helping to break up clusters and restore proton transport.
MDAgent combines multiple AI agents with case-based learning to handle end-to-end molecular dynamics workflows including strategy design, simulation, analysis, and interpretation.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
citing papers explorer
-
A Unified microscopic picture of cation and anion migration in MAPbI$_3$
Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.
-
Poisoning mechanism of ammonia on proton transport and ionomer structure in cathode catalyst layer of PEM fuel cells
Ammonia poisons PEM fuel cell cathodes by ammonium ions displacing hydronium at sulfonic acid sites and forming hydronium-absorbing ion clusters via hydrogen bonds, with higher temperatures helping to break up clusters and restore proton transport.
-
MDAgent: A Multi-Agent Framework for End-to-End Molecular Dynamics Research
MDAgent combines multiple AI agents with case-based learning to handle end-to-end molecular dynamics workflows including strategy design, simulation, analysis, and interpretation.
-
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.