Results 131 to 140 of about 151,281 (298)

Predictive performance and QSPR analysis of SARS-CoV-2 and tuberculosis drugs using distance-based topological descriptors

Scientific Reports
Topological descriptors from molecular graphs are crucial in quantitative structure–property relationship (QSPR) analysis, linking structure to physicochemical and biological properties. This work studies the detour distance-based index, Detour Eccentric
Supriya, Radha Rajamani Iyer
doaj   +1 more source

Quantitative Structure–Property Relationship Analysis in Molecular Graphs of Some Anticancer Drugs with Temperature Indices Approach

Mathematics
The most important application of anticancer drugs in various forms (alkylating agents, hormones agents, and antimetabolites) is the treatment of malignant diseases.
Xiaolong Shi, Ruiqi Cai, Jaber Ramezani Tousi, Ali Asghar Talebi   +3 more
doaj   +1 more source

Quantitative Structure-Property Relationship Analysis for the Prediction of Propylene Adsorption Capacity in Pure Silicon Zeolites at Various Pressure Levels. [PDF]

ACS Omega, 2022
Zhao L, Zhang Q, He C, Chen Q, Zhang BJ.
europepmc   +1 more source

Characterization of Defect Distribution in an Additively Manufactured AlSi10Mg as a Function of Processing Parameters and Correlations with Extreme Value Statistics

Advanced Engineering Materials, EarlyView.
Predicting extreme defects in additive manufacturing remains a key challenge limiting its structural reliability. This study proposes a statistical framework that integrates Extreme Value Theory with advanced process indicators to explore defect–process relationships and improve the estimation of critical defect sizes. The approach provides a basis for
Muhammad Muteeb Butt, Varma Kvvssn, Hossein Laieghi, Zia Uddin, Peyman Ansari, E. Kıvanç Sadak, Can Barış Toprak, Hüseyin Kızıl, Enrico Salvati   +8 more
wiley   +1 more source

Prediction on critical micelle concentration of anionic surfactants in aqueous solution: quantitative structure-property relationship approach [PDF]

, 2002
To predict critical micelle concentration (cmc) of anionic surfactants in aqueous solution, a quantitative structure-property relationship (QSPR) has been found from the descriptors of eight series including 40 anionic surfactants.
Zhang, X.Y., Wang, Z.W., Li, G.Z., Li, L.   +3 more
core  

Quantitative Structure–Property Relationship for High Flash Point of Ester Oil Molecules and Its Experimental Verification

High Voltage
With the increasing voltage of ester oil‐filled transformers and their application in offshore wind power, developing high‐performance, fire‐resistant esters is crucial for enhancing transformer safety.
Jingwen Zhang, Jian Hao, Per‐Olof Åstrand, Hongwei Li, Ruijin Liao   +4 more
doaj   +1 more source

Evaluation of Quantitative Structure Property Relationship Algorithms for Predicting Plasma Protein Binding in Humans. [PDF]

Comput Toxicol, 2021
Yun YE, Tornero-Velez R, Purucker ST, Chang DT, Edginton AN.   +4 more
europepmc   +1 more source

What Do Large Language Models Know About Materials?

Advanced Engineering Materials, EarlyView.
If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer, Thomas Wallmersperger, Gianaurelio Cuniberti   +2 more
wiley   +1 more source

Electrochemical Evaluation of Compressed Selective Laser Melted AlSi7Mg and AlSi10Mg Alloys in Chloride Environment

Advanced Engineering Materials, EarlyView.
The corrosion performance of AlSi7Mg and AlSi10Mg alloys produced through selective laser melting (SLM) was examined under compressive stress in a chloride environment. Electrochemical analyses, including open‐circuit potential (OCP), potentiodynamic polarization (CPP), and electrochemical impedance spectroscopy (EIS), were complemented by scanning ...
Femi John Akinfolarin, Samson Dare Oguntuyi, Peter Apata Olubambi   +2 more
wiley   +1 more source

NFDI MatWerk Ontology (MWO): A BFO‐Compliant Ontology for Research Data Management in Materials Science and Engineering

Advanced Engineering Materials, EarlyView.
This article presents the NFDI‐MatWerk Ontology (MWO), a Basic Formal Ontology‐based framework for interoperable research data management in materials science and engineering (MSE). Covering consortium structures, research data management resources, services, and instruments, MWO enables semantic integration, Findable, Accessible, Interoperable, and ...
Hossein Beygi Nasrabadi, Ebrahim Norouzi, Kostiantyn Hubaiev, Jörg Waitelonis, Harald Sack   +4 more
wiley   +1 more source