Results 171 to 180 of about 3,030 (279)

Accelerating Variable Cell Shape Molecular Dynamics with a Position-Dependent Mass Matrix. [PDF]

J Chem Theory Comput
Sommer-Jörgensen M, Krummenacher M, Goedecker S.   +2 more
europepmc   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Dynamic analysis of rigid-flexible coupling spacecraft based on Euler parameters. [PDF]

Sci Rep
Ji Y, Zhang H.
europepmc   +1 more source

Switchable Magnonic Crystals Based on Spin Crossover/CrSBr Heterostructures

Advanced Materials, EarlyView.
Multiscale modeling is employed to investigate the functionality of a light‐controlled, tunable magnonic crystal based on spin‐crossover Fe‐pz molecules integrated with a monolayer of CrSBr. Ab initio simulations confirm that the molecules remain functional on the CrSBr surface, while a semiclassical elastic model demonstrates that light‐induced ...
Andrei Shumilin, Sourav Dey, Denisa Coltuneac, Laurentiu Stoleriu, José J. Baldoví   +4 more
wiley   +1 more source

Further examining how animals weigh conflicting information about reward sources over time. [PDF]

Anim Cogn
Van Allsburg J, Shahan TA.
europepmc   +1 more source

Phase Engineering of Nanomaterials (PEN): Evolution, Current Challenges, and Future Opportunities

Advanced Materials, EarlyView.
This review summarizes the synthesis, phase transition, advanced characterization spanning ex situ to in situ and operando techniques, and diverse applications of phase engineering of nanomaterials (PEN). It further outlines key challenges and future opportunities, such as phase stability, architecture control, and artificial intelligence (AI)‐driven ...
Ye Chen, Zhanxi Fan, Jingjie Ge, Qiyuan He, Zhuangchai Lai, Jiawei Liu, Chaoliang Tan, Hua Zhang   +7 more
wiley   +1 more source

The Endocannabinoid-Microbiota-Neuroimmune Super-System: A Unifying Feedback Architecture for Systems Resilience, Collapse Trajectories, and Precision Feedback Medicine. [PDF]

Int J Mol Sci
Aliuș C, Breazu A, Pantu C, Toader C, Șerban M, Covache-Busuioc RA, Munteanu O, Dumitru AV.   +7 more
europepmc   +1 more source

Lead Halide Perovskite Photoelectrocatalysis

Advanced Materials, EarlyView.
Lead halide perovskite semiconductors have emerged as highly promising materials for solar fuel and chemical synthesis. This perspective discusses advances made in the rational photoelectrode design to improve solar‐to‐chemical conversion, product scope, and scalability.
Virgil Andrei
wiley   +1 more source

Probabilistic Forecasting for Coarse-Grained Molecular Dynamics. [PDF]

J Chem Theory Comput
Christians LF, Wojnar A, Pak AJ.
europepmc   +1 more source

Advances in Magnesium‐Based Thermoelectrics: A Critical Review

Advanced Materials, EarlyView.
Magnesium‐based thermoelectric materials have emerged as promising candidates for low‐to‐mid‐temperature energy conversion due to their abundance, low cost, and competitive performance. This review summarizes recent advances in Mg3X2, MgAgSb, and Mg2X systems, covering transport mechanisms, fabrication strategies, stability challenges, and device ...
Li‐Min Zhang, Li Zhang, Nan‐Hai Li, Yan‐Ling Yang, Xiao‐Lei Shi, Zhi‐Gang Chen   +5 more
wiley   +1 more source