Results 141 to 150 of about 8,218,575 (213)

Prediction of physicochemical properties of organic compounds using degree-based topological indices and machine learning models. [PDF]

Sci Rep
Noureen S, Ashraf N, Azam S, Aslam A, Tola KA.   +4 more
europepmc   +1 more source

Simultaneous Prediction of Mulriple Chemical Parameters of River Water Quality with TILDE

European Conference on Principles of Data Mining and Knowledge Discovery, 1999
H. Blockeel, S. Džeroski, J. Grbovic
semanticscholar   +1 more source

Designing potent and immunogenic epitope based peptide vaccine against all serotypes of DENV via structural, physico-chemical and immunoinformatics-based approaches. [PDF]

Sci Rep
Chaudhuri A, Bandyopadhyay B, Mondal B, Sarkar A, Ghosh S, Banerjee A, Ari S, Panja AS.   +7 more
europepmc   +1 more source

A Structure-Property Screening Framework for Polymer Shell Encapsulation of Phase-Change Materials: Random Forest and Bayesian Gaussian Process Surrogates with Multi-Objective Optimization of Polymerization Routes. [PDF]

Polymers (Basel)
Alqurashi F, Khan MA.
europepmc   +1 more source

Fluorination‐Enforced Planarization for Enhanced Charge‐Transfer Stability in Cyclopentadithiophene–Benzothiadiazole Monomers

ChemistrySelect, Volume 11, Issue 33, 1 September 2026.
The study reveals that tailored molecular architectures achieve efficient intramolecular charge transfer with strong visible absorption. These results provide new insights into excited‐state dynamics and highlight promising pathways for advancing optoelectronic applications through rational molecular design.
Imen Cherif, Mouslim Messali, Bakhet A. Alqurashy, Sahbi Ayachi   +3 more
wiley   +1 more source

Graph latent diffusion-based molecular representation learning for enhanced generalization in molecular property prediction. [PDF]

J Cheminform
Koge D, Ono N, Abe T, Kanaya S.
europepmc   +1 more source

Revealing Structure–Property Coupling During Thermal Conversion of Metal–Organic Frameworks

Small, Volume 22, Issue 51, 11 September 2026.
Multifrequency atomic force microscopy (AFM) combined with hybrid density functional theory (DFT) and complementary spectroscopic techniques uncovers transient nanoscale states during Cu‐BTC MOF conversion. Intermediate Cu2O/CuO‐carbon nanocomposites maximize mechanical robustness and functionality, while fully oxidized porous CuO enhances light ...
Gourav Bhattacharya, Sameh Khalil, Wajahat Khalid, Indrianita Lionadi, Abhijit Ganguly, Anna L. Eichhorn, Christian Dietz, Amir Farokh Payam, Supriya Chakrabarti   +8 more
wiley   +1 more source

Accurate prediction of activity cliff compounds based on bioactivity profiles depends on assay nearest neighbor relationships. [PDF]

J Cheminform
Abe R, Miyao T, Bajorath J.
europepmc   +1 more source

A Systematic Characterization of the Solvent‐Dependent Photoswitching Behavior of an N‐Substituted Nitrospiropyran Derivative

ChemSystemsChem, Volume 8, Issue 5, September 2026.
Investigation of the photoswitching kinetics of a spiropyran–merocyanine (SP–MC) derivative in different solvents reveals that decreasing solvent polarity limits MC formation through aggregation, disfavoring nonpolar environments. In contrast, SP formation remains largely insensitive to solvent polarity, reflecting the greater thermodynamic stability ...
Tobias Eckardt, Natalia Velk, Daniel Voigt, Florian Schmitt, Sergio Kogikoski, Svetlana Santer, Bernd Schmidt, Evgenii Titov, Amitabh Banerji, Martin Reifarth, Marek Bekir   +10 more
wiley   +1 more source

Chemical significance and degeneracy of weighted degree-based topological descriptor second Davan index for octane isomers and computation of certain nanostructures. [PDF]

Sci Rep
Swapna BS, Chetana G, Shanmukha MC, Manjunath G, Usha A.   +4 more
europepmc   +1 more source