Results 81 to 90 of about 25,271,406 (229)
Frontiers of PhysicsThe study centered on Quantitative Structure Property Relationship (QSPR) analysis with a focus on various graph energies, investigating drugs like Mefloquinone, Sertraline, Niclosamide, Tizoxanide, PHA-690509, Ribavirin, Emricasan, and Sofosbuvir ...
Ali Raza, Muhammad Mobeen Munir
semanticscholar +1 more source
Computational and Machine‐Learning Studies of Ethylene Oligomerization
Carbon and Hydrogen, Volume 28, Issue 1, Page 40-65, March 2026.This review focuses on recent advances in computational and machine‐learning studies of ethylene oligomerization, highlighting mainstream catalyst systems based on Co, Ta, Ti, Zr, and Hf, with particular emphasis on Fe‐ and Cr‐based catalysts and their controlling factors governing reactivity and LAO distribution.
Zhixin Qin +3 more
wiley +1 more source
Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]
, 2013 A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Bertinetto, Carlo +3 more
core
A Closed‐Loop Hybrid Discovery System of Type I Photosensitizers for Hypoxic Tumor Therapy
Advanced Science, Volume 13, Issue 9, 13 February 2026.The work developed a closed‐loop hybrid discovery system to rationally design and predict high‐performance Type I PSs for hypoxic tumor therapy. 664 Potential candidates are identified from a dataset through a support vector machine (SVM) classification model, and two candidates are experimentally verified as Type I PSs, which highlighted the potential
Xia Ling +9 more
wiley +1 more source
Beyond Silicon: Toward Sustainable, NIR‐II, and Conformable Organic Photodiodes
Advanced Energy Materials, Volume 16, Issue 6, 11 February 2026.In this perspective, a strategic shift in organic photodetector (OPD) research is proposed: instead of the incremental advances in silicon's stronghold arena, the most impactful future for OPDs lies in addressing silicon's intrinsic limitations, i.e., detection in the longer wavelength range above silicon's coverage (>1100 nm, termed as near infrared ...
Hrisheekesh Thachoth Chandran +7 more
wiley +1 more source
Journal of MathematicsIn this article, the first eccentricity connectivity coindex is introduced as ECI¯G=∑uv∉EGε2u+ε2v, in which εu denotes the eccentricity of the vertex u in the simple connected graph G.
Suha Wazzan, Gul Ozkan Kizilirmak
doaj +1 more source
South African Journal of Chemical Engineering, 2020 In-silico QSPR and MD simulation methods were adopted to effectively design new lubricant anti-wear additive compounds as an alternative to zinc dialkyl dithiophosphate (ZDDP) which was reported to contribute to environmental pollution.
Usman Abdulfatai +3 more
doaj +1 more source
Rare Metals, Volume 45, Issue 2, February 2026.ABSTRACT Rare earth elements (REEs) play an irreplaceable role in modern technology and industry. However, due to the highly similar physicochemical properties among REEs, their separation remains a significant challenge. Additionally, REEs often exist in low‐concentration solutions, making efficient REE recovery an urgent task.
Miao‐Miao Huang +6 more
wiley +1 more source
Bulletin of the Chemical Society of Ethiopia, 2009 A quantitative structure property relationship (QSPR) analysis of some organic compounds (imines or Schiff bases) is studied. The corrosion inhibition efficiencies of these imines have been studied by using AM1 (Austin model 1) Hamiltonian SCF-MO method ...
Iran Sheikhshoaie +1 more
doaj
Predicting purification process fit of monoclonal antibodies using machine learning
mAbsIn early-stage development of therapeutic monoclonal antibodies, assessment of the viability and ease of their purification typically requires extensive experimentation.
Andrew Maier +11 more
doaj +1 more source