Pore-Scale Mechanisms of CO<sub>2</sub>-WAG Enhanced Oil Recovery in Tight Conglomerate Reservoirs: A Multicomponent Multiphase Lattice Boltzmann Study. [PDF]
ACS OmegaLiu S +5 more
europepmc +1 more source
Free Charge Generation in Organic Photoconversion Devices–the Impact of Electrostatic Potentials
Advanced Energy Materials, EarlyView.Free charge generation in organic photovoltaic and photodetector devices typically requires an external driving force to separate bound excitons formed upon photoexcitation. This review details how electrostatic potentials, arising from molecular charge distributions in organic semiconductors, can impact interfacial energetic landscapes and promote ...
Emily J. Yang +3 more
wiley +1 more source
Angewandte Chemie, EarlyView.To address the phase stability issue of α‐FAPbI3, we employed a cation doping strategy using 1‐decanesulfonate (C10H21NaO3S). This doping releases lattice strain and suppresses the formation of the δ‐phase, enabling breakthrough performance in perovskite solar cells with a power conversion efficiency of 26.67% and excellent thermal and photostability ...
Zhihuan Tang +15 more
wiley +2 more sources
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
Angewandte Chemie, EarlyView.LiMn2O4${\rm LiMn}_2{\rm O}_4$ is of high interest for sustainable energy storage and conversion. Its mixed‐valence Mn3+${\rm Mn}^{3+}$/Mn4+${\text{Mn}}^{4+}$ structure drives site‐specific behavior at aqueous interfaces, featuring proton‐generating Mn4+${\text{Mn}}^{4+}$ centers and electron‐rich Mn3+${\rm Mn}^{3+}$ sites that render the surrounding ...
K. Nikolas Lausch +3 more
wiley +2 more sources
Effective Measurement of the Influence of an Ovoidal Particle Shape on the Tortuosity and Permeability: Theoretical and Numerical Studies. [PDF]
Materials (Basel)Hao J, Chen X, Lin J.
europepmc +1 more source
Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation
Advanced Intelligent Discovery, EarlyView.Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei +9 more
wiley +1 more source
Speed Control of Single Molecules on a Surface
Angewandte Chemie, EarlyView.The speed of a single molecule moving across a silver crystal surface is determined with the tip of a scanning tunneling microscope (STM). Travelling distances Δx and travelling times Δt, which are determined simultaneously with high precision, allow to directly measure time–distance relationships.
Donato Civita +5 more
wiley +2 more sources
Promising Thermoelectric Performance of Janus Monolayer ZrBrI. [PDF]
Materials (Basel)Wang J, Jiao W, Li Z, Liu H.
europepmc +1 more source
A Scalable and Resource‐Efficient Pipelined p‐Computer for Probabilistic Ising Machines
Advanced Intelligent Systems, EarlyView.(a) Block diagram of the portfolio optimization problem: given M assets, the goal is to determine the optimal weights w that maximize the expected return (based on the mean historical assets return u), while minimizing the risk, quantified by the assets covariance matrix S.
Deborah Volpe +9 more
wiley +1 more source