Property Optimization of Mn–Ni–Al Oxide Thermistors via an Integrated Framework of Efficient Composition Exploration and Image Analysis
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Materials Interfaces"
DOI: 10.1002/admi.202500741
Abstract: For negative‑temperature‑coefficient thermistors, resistance R and the B constant must be precisely controlled, yet they depend sensitively on composition, crystal phases, and microstructure. This study targets Mn–Ni–Al oxides (Al ≤ 30 mol%) and builds an… read more here.
Keywords: composition; log; exploration; optimization oxide ... See more keywords
Exploration of Multidimensional Structural Optimization and Regulation Mechanisms: Catalysts and Reaction Environments in Electrochemical Ammonia Synthesis
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Science"
DOI: 10.1002/advs.202416053
Abstract: Ammonia (NH3) is esteemed for its attributes as a carbon‐neutral fuel and hydrogen storage material, due to its high energy density, abundant hydrogen content, and notably higher liquefaction temperature in comparison to hydrogen gas. The… read more here.
Keywords: nh3 synthesis; exploration; multidimensional structural; synthesis ... See more keywords
Discovery of 4‐(isopentyloxy)‐3‐nitrobenzamide derivatives as xanthine oxidase inhibitors through a non‐anthraquinone exploration
Sign Up to like & getrecommendations! Published in 2024 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202400137
Abstract: In our previous study, we reported a series of N‐(9,10‐anthraquinone‐2‐carbonyl) amino acid derivatives as novel inhibitors of xanthine oxidase (XO). Recognizing the suboptimal drug‐like properties associated with the anthraquinone moiety, we embarked on a nonanthraquinone… read more here.
Keywords: nitrobenzamide derivatives; drug like; exploration; isopentyloxy nitrobenzamide ... See more keywords
Phenotypic‐Based Discovery and Exploration of a Resorufin Scaffold with Activity against Mycobacterium tuberculosis
Sign Up to like & getrecommendations! Published in 2024 at "Chemmedchem"
DOI: 10.1002/cmdc.202400482
Abstract: Tuberculosis remains a leading cause of death by infectious disease. The long treatment regimen and the spread of drug‐resistant strains of the causative agent Mycobacterium tuberculosis (Mtb) necessitates the development of new treatment options. In… read more here.
Keywords: resorufin; exploration; tuberculosis; mycobacterium tuberculosis ... See more keywords
Strategic mapping of the environmental social governance landscape in finance – A bibliometric exploration through concepts and themes
Sign Up to like & getrecommendations! Published in 2024 at "Corporate Social Responsibility and Environmental Management"
DOI: 10.1002/csr.2805
Abstract: A substantial surge in ESG research has triggered a wide dissemination of research across various domains, underscoring the need for an extensive appraisal of the complex ESG landscape. This paper is grounded on a sample… read more here.
Keywords: exploration; finance; research; esg research ... See more keywords
Recent Advances of COFs-based Materials for Photocatalytic U(VI) Separation: Structural Modulation and Mechanistic Exploration.
Sign Up to like & getrecommendations! Published in 2025 at "ChemSusChem"
DOI: 10.1002/cssc.202500972
Abstract: The development of efficient and selective U(VI) extraction from seawater and U(VI)-containing wastewater through photocatalytic technology holds significant importance for nuclear energy advancement and mitigation of radionuclide-related environmental and health risks. Covalent organic frameworks (COFs)… read more here.
Keywords: cofs based; separation; exploration; photocatalytic separation ... See more keywords
SPECIES: A platform for the exploration of ecological data
Sign Up to like & getrecommendations! Published in 2019 at "Ecology and Evolution"
DOI: 10.1002/ece3.4800
Abstract: Abstract The modeling of ecological data that include both abiotic and biotic factors is fundamental to our understanding of ecosystems. Repositories of biodiversity data, such as GBIF, iDigBio, Atlas of Living Australia, and SNIB (Mexico's… read more here.
Keywords: exploration ecological; ecological data; exploration; platform exploration ... See more keywords
Molecular enhanced sampling with autoencoders: On‐the‐fly collective variable discovery and accelerated free energy landscape exploration
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25520
Abstract: Macromolecular and biomolecular folding landscapes typically contain high free energy barriers that impede efficient sampling of configurational space by standard molecular dynamics simulation. Biased sampling can artificially drive the simulation along prespecified collective variables (CVs),… read more here.
Keywords: enhanced sampling; molecular enhanced; energy; exploration ... See more keywords
An automated method for graph‐based chemical space exploration and transition state finding
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27011
Abstract: Algorithms that automatically explore the chemical space have been limited to chemical systems with a low number of atoms due to expensive involved quantum calculations and the large amount of possible reaction pathways. The method… read more here.
Keywords: reaction; based chemical; graph; exploration ... See more keywords
Efficient High‐Level Quantum Chemical Exploration of Clathrate Hydrates via Fragmentation
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70260
Abstract: We present fragmentation‐based MP2 and CCSD(T)‐level energetic calculations on naturally occurring clathrates encapsulating gas molecules CO 2$$ {}_2 $$ , CH 4$$ {}_4 $$ , and H 2$$ {}_2 $$ S, within a 20‐water cage.… read more here.
Keywords: exploration; high level; level; fragmentation ... See more keywords
Comprehensive Exploration of Target‐specific Ligands Using a Graph Convolution Neural Network
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Informatics"
DOI: 10.1002/minf.201900095
Abstract: Machine learning approaches are widely used to evaluate ligand activities of chemical compounds toward potential target proteins. Especially, exploration of highly selective ligands is important for the development of new drugs with higher safety. One… read more here.
Keywords: convolution neural; graph convolution; exploration; target ... See more keywords