Results 161 to 170 of about 124,413 (295)

Phase‐Dependent Oxygen Defect Energetics in Epitaxial NbN/AlN/NbN Films

Advanced Science, EarlyView.
Phase dependent oxygen defect energetics in epitaxial δ‐NbN/AlN/δ‐NbN and β‐Nb2N/AlN/β‐Nb2N trilayers. Atomic‐scale analysis and first‐principles calculations reveal distinct oxygen incorporation pathways across NbN polymorphs. Layer resolved defect formation energies show that O is energetically more favorable within δ‐NbN electrodes, whereas in β ...
Prachi Garg, Kedarsh Kaushik, Danqing Wang, Naomi Pieczulewski, Anand Ithepalli, John Wright, Debdeep Jena, David A. Muller, Hong X. Tang, Cyrus Dreyer, Baishakhi Mazumder   +10 more
wiley   +1 more source

A Benchmark Study of Machine-Learning Regressors and Semiempirical Quantum Methods for CO₂ Capture in Amine-Based Solvents. [PDF]

ACS Omega
Brum JB, Stoyanov SR, Carneiro JWM, Costa LM.   +3 more
europepmc   +1 more source

High‐Entropy Engineering and External Magnetic Field Modulation Synergistically Enhance the H2S Sensing Performance of Rare‐Earth Perovskite Ferrites

Advanced Science, EarlyView.
A novel high‐entropy perovskite oxide, (Gd0.2Tb0.2Dy0.2Ho0.2Er0.2)FeO3, was successfully synthesized for advanced hydrogen sulfide gas detection. By synergistically coupling high‐entropy‐induced local lattice distortion with weak magnetic field modulation, the tailored material generates abundant active sites. This innovative dual strategy dramatically
Yunfei Wang, Min Zhang, Rui Li, Xiaolong Yao, Zhaofeng Wu, Fengdong Qu, Shan Qiu, Zhenjiang Li   +7 more
wiley   +1 more source

Asymptotic Thermodynamics for Chemical Reaction Networks with Fast-Slow Kinetics. [PDF]

Entropy (Basel)
Peng L, Hong L.
europepmc   +1 more source

Self‐Assembly of Organic–Inorganic Copolymers Toward Bio‐Inspired Cementitious Composites

Advanced Science, EarlyView.
Organic–inorganic copolymerization of calcium silicate hydrate and thioctic acid produces a self‐organized nanocomposite inspired by the disordered collagen–mineral architecture of trabecular bone. The resulting material combines a compressive strength above 300 MPa with intrinsic physical reprocessibility, retaining over 80% of its strength and energy
Zonglin Xie, Suning Li, Fuwen Zhong, Gongkun Xiang, Mustapha Jamaa Garba, Yi Tian, Jun Wu, Zhiwu Yu, Qiang Yuan   +8 more
wiley   +1 more source

Programmed Interfacial Phase Separation for Spatiotemporal Fungicide Delivery via Tunable Micro/Nano Architectures

Advanced Science, EarlyView.
ABSTRACT Translating dynamic liquid‐liquid phase separation into robust solid‐state architectures remains a challenge in materials engineering. Here, we report a composition‐driven interfacial assembly strategy that couples supramolecular coacervation with metal‐phenolic coordination to engineer tunable fungicide carriers.
Rui Zhang, Tongfang Jing, Leiming He, Kaidi Cui, Yuying Song, Xuewei Mao, Lidong Cao, Lin Zhou   +7 more
wiley   +1 more source

Design of a metabolically-stable peptide therapeutic with triple-hormone-receptor agonist activity. [PDF]

J Comput Aided Mol Des
Vishnoi S, Hudson S, Bhattacharya S, Thompson D.   +3 more
europepmc   +1 more source

Hydrogen‐Bond Enabled Phosphite Based Intrinsic Flame‐Retardant Solid‐Solid Phase Change Materials Using Catalyst/Solvent‐Free Multi‐Component Reaction for Battery Thermal Management

Advanced Science, EarlyView.
The phosphite group endows intrinsic flame retardancy, while the P = O bond enhances intermolecular interactions to realize solid‐solid phase transition. Battery thermal management tests show the materials extend the safe working time of lithium‐ion batteries by 200%. Cone calorimeter tests indicate a 14s delay in ignition time, and reductions of 37.6%,
Changhui Liu, Guangyuan Liang, Yuanzheng Liu, Jiantang Gao, Zeyang Li, Lin Huang, Jiateng Zhao, Junbing Xiao, Xiaoxing Zhong, Jun (Joelle) Wang   +9 more
wiley   +1 more source

Expanded Group Additivity Framework for Thermochemical Prediction of Fluorocarbons and PFAS from Large-Scale DFT Data. [PDF]

J Phys Chem A
Eccles S, Pellizzeri S.
europepmc   +1 more source

Canonical Antibodies Adopt Distinct Binding Modes to Recognize Viral Glycan Shields

Advanced Science, EarlyView.
Canonical Y‐shaped antibodies recognize viral glycan shields through adaptive Fab assembly states shaped by glycan organization and somatic hypermutation. Structural analyses ofbroadly neutralizing antibodies VRC35 and VRC36 across glycoproteins of HIV‐1, influenza, SARS‐CoV‐2, and Lassa viruses reveal distinct Fab assembly states, spanning monovalent,
Jiaxuan Cheng, Evan M. Cale, Amirabbas Maghsoudi, Matthew S. Sutton, Nancy S. Longo, Rebecca A. Gillespie, Lingshu Wang, Ivan Kosik, Sue Chong, Atsuhiro Yasuhara, Tatsiana Bylund, Arne Schön, Prabhanshu Tripathi, Yaroslav Tsybovsky, Haotian Lei, Nicholas C. Morano, Allison B. Lupatkin, Abraham J. Morton, Zabrina C. Lang, Jordan E. Becker, Isabella R. Frascilla, Myungjin Lee, Ning Li, Cuiping Liu, Ryan S. Roark, Chen‐Hsiang Shen, I‐Ting Teng, David J. Van Wazer, Danyi Wang, Lingyuan Wu, Goran Ahlsen, Mike Castro, Haijuan Du, Michael J. Ernandes, Tiansheng Li, Bob C. Lin, Mark K. Louder, Krisha McKee, Jonah S. Merriam, Sijy O'Dell, Li Ou, Sergei Pletnev, David Prikryl, Qi Qiu, Sarah Rubin, Mallika Sastry, Stephen D. Schmidt, Asif Shajahan, Andrea R. Shiakolas, Sanjay Srivatsan, Baoshan Zhang, Qiong Zhou, Mark Connors, Jason G. Gall, Yicheng Guo, Rick K. Huang, Yaoxing Huang, Richard A. Koup, Q. Paula Lei, John R. Mascola, Reda Rawi, Leonid Serebryannyy, Lawrence Shapiro, Zizhang Sheng, David D. Ho, Patrick C. Wilson, Jonathan W. Yewdell, Theodore C. Pierson, Masaru Kanekiyo, Nicole A. Doria‐Rose, Peter D. Kwong, Tongqing Zhou   +71 more
wiley   +1 more source