Results 91 to 100 of about 4,458,384 (285)

Molecular Quantum Particle Algorithm (MQPA): Hybrid Quantum-Classical Learning for Molecular Property Prediction [PDF]

Classical machine learning models and quantum kernel methods often struggle to capture quantum-coherent molecular features under the constraints of noisy intermediate-scale quantum (NISQ) hardware, limiting both predictive accuracy and scalability.
Sadler, Bivin, Ph.D., McPhaul, Jessica T.   +1 more
core   +3 more sources

Comparative study of machine learning methods for accurate prediction of logP and pKb

Artificial Intelligence Chemistry
Machine learning (ML) has become a powerful tool for predicting molecular physicochemical properties. It finds applications in various research and development sectors, such as materials science, pharmaceutical chemistry, and environmental science ...
Juda Baikété, Alhadji Malloum, Jeanet Conradie   +2 more
doaj   +1 more source

Stabilization of Strongly Reduced Fe(I) Single Atom Species Coordinated in a 2D Self‐Assembled Metal–Organic Network

Advanced Functional Materials, EarlyView.
A graphene‐supported 2D metal–organic network stabilizes highly reactive Fe(I)‐N4 single sites through Co‐induced charge redistribution. Combined experiments and theory reveal Fe(I) formation, oxygen‐driven oxidation, and O2 activation mechanisms, offering a strategy to access low‐valent iron centers relevant to catalytic and biological processes ...
Alessandro Namar, Basant Roondhe, Michela De Col, Stefania Baronio, Matteo Jugovac, Mattia Scardamaglia, Eleanor Frampton, Nikolay Vinogradov, Paolo Giannozzi, Erik Vesselli   +9 more
wiley   +1 more source

Prediction of Gas Chromatographic Retention Indices of Coumarins

Journal of the Brazilian Chemical Society, 1999
Quantitative structure-retention relationships (QSRR) were used in this study to relate the chromatographic retention of different substituted coumarins to molecular structure. Different structural parameters were selected, such as topological, geometric,
Soares Míriam de Freitas, Monache Franco Delle, Heinzen Vilma Edite Fonseca, Yunes Rosendo A.   +3 more
doaj  

Entropic descriptors of quantum communications in molecules [PDF]

, 2014
The classical Information Theory (IT) deals with entropic descriptors of the probability distributions and probability-propagation (communication) systems, e.g., the electronic channels in molecules reflecting the information scattering via the system ...
Nalewajski, Roman, Roman F. Nalewajski
core   +1 more source

High‐Performance, Air‐Stable and Eco‐Friendly Terpene‐Processed Organic Solar Cells via Solvent‐Composition‐Controlled Film Formation Kinetics

Advanced Functional Materials, EarlyView.
Solvent‐composition‐controlled film formation enables high‐performance (efficiency = 18.66%) and air‐stable terpene‐processed organic solar cells. An optimized eucalyptol/tetralin ratio of 50:50 (v/v) balances molecular solvation and aggregation kinetics, producing favorable nanoscale phase separation and vertical composition gradients.
Hyerin Jeon, Seungho Lee, Jinseck Kim, Jin‐Woo Lee, Bumjoon J. Kim   +4 more
wiley   +1 more source

Towards the design of artificial sensing materials via quantum-informed explainable AI

Journal of Cheminformatics
Computational design of sensing materials remains fundamentally challenging due to the vast configurational landscape and the absence of robust property correlations that enable efficient molecular representation.
Li Chen, Leonardo Medrano Sandonas, Shirong Huang, Alexander Croy, Gianaurelio Cuniberti   +4 more
doaj   +1 more source

Graph Entropy of Some Special Chemical Graphs

مجلة بغداد للعلوم
Chemical graph theory plays an important role in modelling molecules, especially examining physico-chemical properties of the chemical compounds. Alkanes are one of the chemical compounds which are made up of hydrogen and carbon atoms, generally known ...
B. I. Andrew, A Anuradha
doaj   +1 more source

Ligand Assisted Epitaxial Growth of CsPbBr3 Microcrystal Resonators With Record ‐Low Lasing Thresholds

Advanced Functional Materials, EarlyView.
Solution‐based ligand‐assisted epitaxial growth (LAEG) yields high‐quality CsPbBr3 microcrystals on different substrates with superior morphology, passivated surfaces, and high photoluminescence quantum yield. These robust micro‐resonators achieve record‐low room‐temperature lasing thresholds of 7.2 kW·cm−2 and maintain operational stability up to 90 ...
Shuyu Zhou, Viktor Rehm, Zijian Peng, Tomáš Hrbek, Anastasia Barabash, Christoph J. Brabec, Berke Özyalin, Yufei Han, Johannes Böhmer, Johannes Will, Erdmann Spiecker, Klaus Götz, Tobias Unruh, Jędrzej Korczak, Tomasz Story, Felix Hilpert, Olaf Brummel, Jörg Libuda, Iva Matolínová, Wolfgang Heiss   +19 more
wiley   +1 more source

A Graph-Theoretical Approach to Bond Length Prediction in Flavonoids Using a Molecular Graph Model

Mathematical and Computational Applications
The accurate determination of bond lengths is fundamental to understanding molecular geometry and the physicochemical behavior of chemical compounds. However, obtaining these measurements is often challenging, as both experimental techniques and advanced
Moster Zhangazha, Alex Somto Arinze Alochukwu, Elizabeth Jonck, Ronald John Maartens, Eunice Mphako-Banda, Simon Mukwembi, Farai Nyabadza   +6 more
doaj   +1 more source