Results 171 to 180 of about 31,277 (294)

Planar structures of medium-sized gold clusters become ground states upon ionization. [PDF]

Nanoscale Adv
Safa MI, Rahmatizad Khajehpasha E, Finkler JA, Goedecker S.   +3 more
europepmc   +1 more source

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source

Microenvironment Engineering as a Design Principle for Suppressing Catalyst Metal Loss

Angewandte Chemie, EarlyView.
Under ionomer‐containing microenvironments, nonporous carbon supports enhance the retention of dissolved platinum ions, whereas porous carbon supports promote pore‐confined redeposition and mitigate net platinum loss. ABSTRACT Stability losses in platinum electrocatalysts arise from dissolution, redeposition, and restructuring processes that are ...
Sumin Lim, Guilherme V. Fortunato, Xiangyu You, Wei Zhao, Marc Ledendecker   +4 more
wiley   +2 more sources

Is the Signal Worth the Noise? A Practical Guide to Charge-Tagging for ESI-MS Reaction Monitoring. [PDF]

ACS Org Inorg Au
Killeen C, Turner MA, McIndoe JS.
europepmc   +1 more source

Deep Learning–Based Extraction of Promising Material Groups and Common Features from High‐Dimensional Data: A Case of Optical Spectra of Inorganic Crystals

Advanced Intelligent Discovery, EarlyView.
We report a novel interpretation method for deep learning models based on feature extraction and clustering. Applying this method to an atomistic line graph neural network (ALIGNN) model trained on optical absorption spectra of 2,681 inorganic compounds obtained from first‐principles calculations, we successfully identify key factors underlying ...
Akira Takahashi, Yu Kumagai, Arata Takamatsu, Fumiyasu Oba   +3 more
wiley   +1 more source

Stepwise Monitoring of Ligand Exchange on Gold Nanorods: From Cetyltrimethylammonium Bromide to Thiol-Functionalized Biocompatible Phosphorylcholine Using Matrix-Free LDI-TOF Mass Spectrometry. [PDF]

Mass Spectrom (Tokyo)
Kawasaki H, Iwasaki Y, Arakawa R.
europepmc   +1 more source

Spatially Informed Feature Selection and Machine Learning in Matrix‐Assisted Laser Desorption/Ionization Imaging for Cohort‐Scale Molecular Tissue Phenomics in Glioblastoma

Advanced Intelligent Discovery, EarlyView.
Matrix‐assisted laser desorption/ionization imaging‐based identification of reliable small molecule markers across heterogeneous glioblastoma cohorts is challenging with intensity‐only methods. We present spatially informed feature selection (SIFS), a spatially informed framework that prioritizes molecules consistently colocalizing with histopathology.
Shad A. Mohammed, Denis Abu Sammour, Dirk C. Hoffmann, Philipp Sievers, Tobias Bausbacher, Melissa Hahn, Yasemin Ucal, Iris Mildenberger, Christiane A. Opitz, Stefan Schmidt, Michael Platten, Oliver Wasenmüller, Wolfgang Wick, Andreas von Deimling, Tobias Kessler, Carsten Hopf   +15 more
wiley   +1 more source

Strain‐Release Pentafluorosulfanylation of Carbonyl‐Containing Disubstituted Bicyclobutanes: A Fortuitous Path to SF5‐Containing Oxa[2.1.1]bicyclohexanes

Angewandte Chemie, EarlyView.
A regio‐ and diastereoselective method for strain‐release pentafluorosulfanylation of carbonyl‐containing 1,3‐disubstituted [1.1.0]bicyclobutanes (BCBs) was developed that led to several fortuitous discoveries. For instance, the resultant SF5‐cyclobutanes (SF5‐CBs) exhibit close SF5⋯C═X contacts (X = C, N, O) and provide synthetic access to a new class
Alexander M. Stephens, Jake Anthony Olvera, Yannick Kraemer, Tyson Vu, Wang‐Yeuk Kong, Sudiksha Chaturvedi, Jeffrey M. Wang, Lauren M. Holder, Dean J. Tantillo, Cody Ross Pitts   +9 more
wiley   +2 more sources

Carboxyl Dissociation Degree (<i>α</i>) and p<i>K</i> _a of Weak Polyelectrolyte Membranes in Dilute and Concentrated External Salt Solutions for Sustainable Technologies. [PDF]

Macromolecules
Kim Y, Shaqfeh MA, Rahman CM, Kracaw RB, Marotta SD, Kanumuru NS, Chandra A, Lukaszewski AJ, Collins L, Oh HJ.   +9 more
europepmc   +1 more source

Ultra‐Thin and Highly Insulating Aromatic Monolayers by N‐Heterocyclic Carbenes

Angewandte Chemie, EarlyView.
By using N‐heterocyclic carbenes extremally insulating and at the same time as thin as 0.3 nm molecular films are formed. The charge transport calculations indicate absence of destructive quantum interference effect which was so far the only way to suppress conductivity in aromatic molecules.
Mateusz Wróbel, Raka Ahmed, William Bro‐Jørgensen, Krzysztof Kozieł, Christian A. Nijhuis, Gemma C. Solomon, Piotr Cyganik   +6 more
wiley   +2 more sources