Results 101 to 110 of about 2,306,168 (255)

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, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Deconstruction: the qualitative methodology for the analysis of sustainability assessment tools of agri-system. [PDF]

MethodsX, 2018
Bonisoli L, Galdeano-Gómez E, Piedra-Muñoz L.   +2 more
europepmc   +1 more source

Structural Porosity and Low Mineral Density in Enamel Rods Drive Molar Incisor Hypomineralisation

Advanced Functional Materials, EarlyView.
This study uses advanced imaging modalities on multiple length scales to show that molar‐incisor hypomineralization does not present as a locally homogeneous pathology. Instead, microstructural defects, characterized through non‐mineralized, protein‐rich sheaths and an altered mineral structure in between prism rods, resulting in local differences in ...
Katharina Jähn‐Rickert, Johannes Krug, Gudrun Lotze, Imke A.K. Fiedler, Diana Freund, Ezgi Deniz Türkoğlu, Christine Plumeyer, Felix N. von Brackel, Anton Davydok, Manfred Burghammer, Thomas Beikler, Thomas F. Keller, Katrin Bekes, Elizabeth A. Zimmermann, Björn Busse   +14 more
wiley   +1 more source

Selective Separation of the Rare Earth Elements Dysprosium and Neodymium via Tailoring Nanocellulose Chemical Structure

Advanced Functional Materials, EarlyView.
Dicarboxylate‐modified anionic hairy cellulose nanocrystals exhibit a high selectivity for dysprosium(III) over neodymium(III). This selectivity arises from disordered dicarboxylate cellulose “hairs” that enable cooperative ionic coordination, hydrogen bonding, and strain‐induced conformational shrinkage.
Roya Koshani, Shang‐Lin Yeh, Karuna Anna Sajeevan, Mica L. Pitcher, Dawson Alexander, Ratul Chowdhury, Amir Sheikhi   +6 more
wiley   +1 more source

Bio‐Inspired Magnetically Tunable Structural Colors from Elliptical Self‐Assembled Block Copolymer Microparticles

Advanced Functional Materials, EarlyView.
Cephalopod‐inspired photonic microparticles with dynamic structural coloration are fabricated via confined self‐assembly of linear block copolymers into ellipsoids containing stacked lamellae. Embedded superparamagnetic nanoparticles enable rapid magnetic alignment, restoring vivid, angle‐dependent color.
Gianluca Mazzotta, Simone Bertucci, Jose Mendoza‐Carreño, Agustín Mihi, Paola Lova, Davide Comoretto, Ullrich Steiner, Marco Lattuada, Andrea Dodero   +8 more
wiley   +1 more source

Artificial Intelligence as the Next Visionary in Liquid Crystal Research

Advanced Functional Materials, EarlyView.
The functions of AI in the research laboratory are becoming increasingly sophisticated, allowing the entire process of hypothesis formulation, material design, synthesis, experimental design, and reiterative testing to be automated. In our work, we conceive how the incorporation of AI in the laboratory environment will transform the role and ...
Mert O. Astam, Ouassim L'Karkouri, Danqing Liu   +2 more
wiley   +1 more source

International Database on Human Capital Quality [PDF]

In this research work, we have used a methodology which enables us to obtain qualitative indicators of human capital (QIHC) for 105 countries. This methodology relies on the potential to reconsider survey results comparatively by analysing the results of
Hatidje Murseli, Nadir Altinok
core  

Understanding the Role of Superhydrophobicity and Superhydrophilicity in Salt‐Spray Corrosion of Nanosecond Pulsed Laser‐Textured AA2024 Alloy

Advanced Functional Materials, EarlyView.
Nanosecond pulse laser texturing yields superhydrophobic and superhydrophilic AA2024 surfaces. Salt‐spray tests show that periodic superhydrophobic patterns suppress pitting, whereas superhydrophilic textures enhance it, linking laser‐induced morphology, wettability, and oxide chemistry to corrosion resistance.
Lis Geraldine Zschach, Robert Baumann, Eric Pohl, Angelika Wrzesińska‐Lashkova, Marcelo Sallese, Ignacio Tabares, Herman Heffner, Yana Vaynzof, Andrés Fabián Lasagni   +8 more
wiley   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids

Advanced Functional Materials, EarlyView.
We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu, Akhil Pratap Singh, Pablo Campomanes, Stefano Vanni   +3 more
wiley   +1 more source