Lattice Coherency‐Driven (111)‐Oriented Wide Bandgap Perovskite Films
Advanced Energy Materials, EarlyView.Methylammonium lead chloride (MAPbCl3)‐derived seed templates regulate wide‐bandgap perovskite crystallization through coupled thermodynamic and kinetic effects. Lattice‐coherent templating lowers the energy cost for (111) epilayer growth, while growth retardation controls crystallization kinetics, ultimately producing highly crystalline face‐up (111 ...
Yu‐Na Lee +5 more
wiley +1 more source
Thermodynamic Data Remain a Hot Tip for Decoding Binding Affinity and Water Impact on Protein-Ligand Complex Formation to Assist Lead Optimization. [PDF]
J Med ChemKlebe G.
europepmc +1 more source
Advanced Energy Materials, EarlyView.Multiscale perspectives on how excess charges in soft lead halide perovskites induce operational instability in photovoltaic devices are presented. Localized carriers formed under thermodynamic non‐equilibrium states modify atomistic interactions and drive lattice distortions, accelerating device degradation.
Joo‐Hong Lee +6 more
wiley +1 more source
AIChE Journal, EarlyView.Abstract Electrification of distillation offers a promising route to reducing scope‐1 emissions from one of the chemical industry's most energy‐intensive unit operations. However, conventional adiabatic columns are dynamically inflexible: Long, energy‐intensive start‐ups make shutdown and restart impractical under variable electricity prices and ...
Samuel Mercer, Michael Baldea
wiley +1 more source
First-Principles Study of the Stability, Electronic Structure, and Mechanical Properties of Ce-Doped MgZn<sub>2</sub>. [PDF]
Materials (Basel)Guo J, Zhao H, Hui Z, Zhang L, Liu H.
europepmc +1 more source
A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons
Advanced Intelligent Discovery, EarlyView.We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam +5 more
wiley +1 more source
Multistep Relaxation Pathway from Glass to Crystal Development in Poly(l‑lactide). [PDF]
MacromoleculesRocchi LA +4 more
europepmc +1 more source
Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation
Advanced Intelligent Discovery, EarlyView.We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley +1 more source
Thermodynamically Consistent Enthalpies of Adsorption of Mixtures from Classical Density Functional Theory. [PDF]
J Phys Chem BRehner P.
europepmc +1 more source
Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion
Advanced Intelligent Discovery, EarlyView.This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia +1 more
wiley +1 more source