Results 131 to 140 of about 1,392,860 (268)

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

On the graph theory of majority illusions: theoretical results and computational experiments. [PDF]

Auton Agent Multi Agent Syst
Venema-Los M, Christoff Z, Grossi D.
europepmc   +1 more source

Infrared Nanocrystals for Space Application: Hardness to Irradiations

Advanced Functional Materials, EarlyView.
This article investigates infrared HgTe nanocrystals under X‐ray and ion irradiation, revealing remarkable radiation hardness. It uncovers distinct degradation mechanisms and shows that the nanomaterial outperforms integrated electronics. The results position colloidal nanocrystals as promising candidates for resilient space and harsh‐environment ...
Alexandre Neyret, Dario Mastrippolito, Bingbing Xia, Adrien Khalili, Maxime Lebreton, Giorgia Strobbia, Albin Colle, Marco Paye, Mariarosa Cavallo, Erwan Bossavit, Claire Abadie, Yoann Prado, Debora Pierucci, Victor Parahyba, Francois Coursaget, David Darson, Emrick Briand, Ian Vickridge, Stephane Demiguel, Sebastien Massenot, Jean‐Marc Belloir, Vincent Goiffon, Emmanuel Lhuillier   +22 more
wiley   +1 more source

Using graph theory to flexibly construct patient journeys in linked healthcare data. [PDF]

Int J Popul Data Sci
Powell I, Sa Z, Igic B, Alfaro-Ramirez M, Farber R, Nelson M.   +5 more
europepmc   +1 more source

Engineering a Sonotherapeutic RBC Membrane‐Derived Nanoparticle Platform for the Treatment of Liver Cancer

Advanced Functional Materials, EarlyView.
Herein, an RBC membrane‐derived nanoparticle (CMN‐ICG) is engineered to efficiently deliver a sonosensitizing agent, indocyanine green (ICG), for sonotherapy of hepatocellular carcinoma (HCC). CMN‐ICG exhibits excellent cytocompatibility, significantly enhances hepatocyte uptake, and produces excessive reactive oxygen species (ROS) upon ultrasound ...
Alap Ali Zahid, Aishik Chakraborty, Wei Luo, Juhi Bora, John Joseph Kelly, John Andrew Ronald, Arghya Paul   +6 more
wiley   +1 more source

A graph theory-based algorithm for the reduction of atmospheric chemical mechanisms. [PDF]

PNAS Nexus
Wiser F, Sen S, Wang Z, Lee-Taylor J, Barsanti KC, Orlando J, Westervelt DM, Henze DK, Fiore AM, Berman A, Carter R, McNeill VF.   +11 more
europepmc   +1 more source

Tin‐Oxo Nanocluster Extreme UV Photoresists Equipped with Chemical Features for Atmospheric Stability and High EUV Sensitivity

Advanced Functional Materials, EarlyView.
Fluoroalkyl‐functionalized tin–oxo nanoclusters (N‐TOC6) enable robust pattern formation through ligand crosslinking under EUV exposure without thermal processing. Sn–F coordination mitigates the Lewis acidity of Sn centers, suppressing reactions with airborne molecules and improving post‐exposure pattern stability.
Yejin Ku, Gayoung Kim, Minseung Kim, Hyungju Ahn, Jin‐Kyun Lee, Jiho Kim, Byeong‐Gyu Park, Dohyun Moon, Sangsul Lee, Seohyeon Lee, Yu Ha Jang, Byung Jun Jung, Hyunseok Kim, Changhyeon Lee, Su‐Mi Hur, Ji Young Park, Chawon Koh, Tsunehiro Nishi, Hyun‐Woo Kim   +18 more
wiley   +1 more source

From graph theory to chemoinformatics: modified bond-based indices and a hypothesis-driven multi-task QSAR/QSPR benchmark. [PDF]

Sci Rep
Altairi A, Alhaj Z, Alsharafi M, Zeren Y.   +3 more
europepmc   +1 more source

Laser‐Welded Cellulose‐Carbon Nanotube Nanocomposites as a 3D Scaffold of Si Anodes for High‐Performance Lithium‐Ion Batteries

Advanced Functional Materials, EarlyView.
A Si anode comprising entangled networks of cellulose and SWCNT (C‐CNT) nanocomposites as an anode electrode for a high‐performance LIB is realized by fully utilizing the generated microstructure of a novel conductive 3D scaffold via a low‐temperature and eco‐friendly process. Additionally, localized heating via photo‐thermal conversion can be utilized
Boeun Ryu, Younghoon Jung, Hojin Son, Min‐Young Kim, Jinsub Lim, Changhun Yun   +5 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