Results 141 to 150 of about 141,196 (301)

Beyond d‐Band Catalysis: A Critical Review and Descriptor Framework for Rare‐Earth Engineering in Lithium–Sulfur Batteries

Advanced Science, EarlyView.
Rare‐earth catalysts regulate lithium–sulfur battery chemistry through f‐orbital–mediated interactions, enabling simultaneous polysulfide adsorption and catalytic conversion on conductive carbon hosts. This synergistic control suppresses the shuttle effect, accelerates redox kinetics, and guides stable Li2S nucleation, providing a mechanistic framework
Fan Wang, Shihzad Shakil, Guozhi Wu, Jiarui Huang, Hanhui Lei, Terence Xiaoteng Liu   +5 more
wiley   +1 more source

Decoding the hydrogen storage and functional properties of MgBH₃ (B = Mo and In) <i>via</i> first-principles simulations. [PDF]

RSC Adv
Parves MS, Mia MH, Alsalmi O, Hasan MZ.
europepmc   +1 more source

Adsorption of Forever Chemical Pollutants: The Physical Chemistry of PFAS Near Surfaces

Advanced Science, EarlyView.
Current adsorption‐based remediation techniques for removing per‐ and polyfluoroalkyl substances (PFAS) from water are limited by knowledge gaps on PFAS behavior near solid surfaces. This review provides a state of the art on theoretical and experimental aspects of PFAS adsorption.
Nada Ben Amor, Daniela Bauer, Benjamin Braconnier, Benoit Coasne   +3 more
wiley   +1 more source

Minimum-Entropy Optimal Control of Electromechanical Linkages for Energy Harvesting. [PDF]

Entropy (Basel)
Fathizadeh M, Richter H.
europepmc   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

Carnot and Joule Cycles Implied in Generalized Entropy and Exergy Properties as Fundamentals of Extrema Principles. [PDF]

Entropy (Basel)
Palazzo P.
europepmc   +1 more source

Molecular Engineering Mediated Interfacial Assembly as an Artificial Extracellular Matrix Remolds Bacteria With Enhanced Abiotic Resilience

Advanced Science, EarlyView.
A biomimetic artificial extracellular matrix is assembled directly on Pseudomonas fluorescens by co‐assembling amyloid‐like lysozyme and alginate at the cell surface. This conformal nanocoating acts as both a hydration buffer and a physiological priming layer, markedly enhancing desiccation tolerance, seed adhesion, storage stability, and biocontrol ...
Yuanyuan Wang, Zili Jia, Yang Li, Qitao Wang, Shuai Hou, Lei Liu   +5 more
wiley   +1 more source

New Insights into the Thermodynamic Properties and Raman Vibrational Modes of Polyhalite from Density Functional Theory. [PDF]

Molecules
Cheng H, Chen Y, Zhang S.
europepmc   +1 more source

Lessons From Drug Discovery for Cryoprotective Agent Design: An AI‐Oriented Perspective

Advanced Science, EarlyView.
Cryoprotectant design is reframed through the lens of drug discovery as a multiparameter optimization problem. This perspective highlights how AI and systematic design strategies could enable safer, more effective cryoprotectants, while identifying key limitations that currently constrain predictive progress in cryobiology. ABSTRACT Cryopreservation is
Dominika Wilczok, Jesús Valdés‐Hernández, Varinia Bernales, Alán Aspuru‐Guzik, Alex Zhavoronkov   +4 more
wiley   +1 more source

Molecular Dissipative Structuring: The Fundamental Creative Force in Biology. [PDF]

Entropy (Basel)
Michaelian K.
europepmc   +1 more source