Control of Polarization and Polar Helicity in BiFeO3 by Epitaxial Strain and Interfacial Chemistry
Advanced Functional Materials, EarlyView.In BiFeO3 thin films, the interplay of interfacial chemistry, electrostatics, and epitaxial strain is engineered to stabilize homohelicity in polarization textures at the domain scale. The synergistic use of a Bi2O2‐terminated Aurivillius buffer layer and a highly anisotropic compressive epitaxial strain offers new routes to control the polar‐texture ...
Elzbieta Gradauskaite +5 more
wiley +1 more source
Growth kinetics of amyloid-like fibrils: An integrated atomistic simulation and continuum theory approach. [PDF]
PNAS NexusZhang R, Jalali S, Dias CL, Haataja MP.
europepmc +1 more source
Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease. [PDF]
J Chem Theory Comput, 2020 Whitfield TW +3 more
europepmc +1 more source
From Single Atoms to Nanoparticles: Pathways Toward Efficient and Durable Pt/TiO2 Photocatalysts
Advanced Functional Materials, EarlyView.Platinum single atoms on TiO2 nanosheets evolve into clusters and nanoparticles under ethanol photoreforming and thermal treatments. By controlling deposition and post‐treatments, particle size and location on specific facets are modulated. The study reveals how stability pathways determine efficiency, guiding the design of more durable photocatalysts.
Juan José Delgado +6 more
wiley +1 more source
Atomistic simulation of the mechanical behaviors of the pristine and vacancy-induced Ti2C MXene: Effect of temperature, strain rate, and chirality. [PDF]
HeliyonHassan MM +4 more
europepmc +1 more source
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Advanced Functional Materials, EarlyView.An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi +2 more
wiley +1 more source
Atomic‐Scale Light Coupling Control in Ultrathin Photonic Membranes
Advanced Functional Materials, EarlyView.Ultrathin photonic nanomembranes provide atomic‐scale control over the coupling between incident light and high‐Q photonic modes, enabling angstrom‐level resonance tuning and strong field confinement. When integrated with TMD monolayers, they further yield enhanced light–matter interactions, offering a versatile platform for advancing quantum photonics,
Chih‐Zong Deng +8 more
wiley +1 more source
Ferroelectricity in Antiferromagnetic Wurtzite Nitrides
Advanced Functional Materials, EarlyView.We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa +3 more
wiley +1 more source
Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain. [PDF]
Sci Rep, 2019 Solanke CO +5 more
europepmc +1 more source
Domain Wall Rebounds Driven by Competing Entropic and Spin‐Transfer Torques in Cylindrical Nanowires
Advanced Functional Materials, EarlyView.Domain‐wall motion in cylindrical magnetic nanowires driven by nanosecond current pulses. Low current densities efficiently displace domain walls, whereas higher currents cause rebound at the wire ends. The effect results from the interplay between spin‐transfer torque and thermally induced processes, highlighting the role of thermal gradients in ...
Elias Saugar +11 more
wiley +1 more source