Results 91 to 100 of about 24,900 (287)

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

Electronic structural properties of amino/hydroxyl functionalized imidazolium-based bromide ionic liquids

Open Chemistry, 2020
Electronic structural properties of the three different imidazolium-based ionic liquids, namely, 1-butyl-3-methyl imidazolium bromide (C4mimBr), 1-(4-hydroxybutyl)-3-methylimidazolium bromide (C4OHmimBr), and 1-(4-aminobutyl)-3-methylimidazolium bromide (
Hu Xiaoling, Jia Xingang, Su Kehe, Gu Xuefan   +3 more
doaj   +1 more source

Using molecular similarity to construct accurate semiempirical electron structure theories

, 2003
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules, large or small ...
Benjamin G. Janesko, David Yaron, Pople J. A.   +2 more
core   +1 more source

Circular‐Polarization‐Sensitive Organic Photodetectors with a Chiral Nanopatterned Electrode Inverse‐Designed by Genetic Algorithm

Advanced Functional Materials, EarlyView.
A chiral photodetector capable of selectively distinguishing left‐ and right‐handed circularly polarized light is experimentally demonstrated. The device, which features a nanopatterned electrode inverse‐designed by a genetic algorithm within a metal–dielectric–metal nanocavity that incorporates a vacuum‐deposited small‐molecule multilayer, exhibits ...
Kyung Ryoul Park, Jewoong Lee, In‐Suk Choi, Changsoon Kim   +3 more
wiley   +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

Intrabandgap States Engineering in Functionalized Nanodiamond to Generate Solvated Electrons for Photocatalysis Under Solar Illumination

Advanced Functional Materials, EarlyView.
The negative electron affinity of diamond allows to emit highly reductive electrons. By introducing intra‐bandgap states and an optimized electron transfer mechanism by surface functionalization with Ru(bpy)3, the formation of solvated electrons is achieved upon solar irradiation.
Benjamin Kiendl, Arsène Chemin, Adam H. Day, Rocio B. Rodriguez, Sneha Choudhury, Franziska Buchner, Kaan Atak, Christoph Merschjann, Emina Hadzifejzovic, Tim D. W. Claridge, Karin Larsson, Amélie Venerosy, Mailis M. Lounasvuori, Natalia Zabarska, Boyan Iliev, Thomas J. S. Schubert, Hugues A. Girard, Jean‐Charles Arnault, John S. Foord, Tristan Petit, Anke Krueger   +20 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  

Zwitterionic Self‐Assembled Monolayer for Simultaneous Noise Suppression and Hole Extraction in High‐Performance Near‐Infrared Organic Photodetectors

Advanced Functional Materials, EarlyView.
This study presents a new hole transporting material (HTM) mechanism for self‐assembled monolayers in near‐infrared organic photodetectors. The formation of zwitterions induces a strong electric field that significantly increases the work function of HTM‐coated indium tin oxide substrates. The devices exhibit low dark current and noise, along with high
Jiyoung Shin, Gyeong Min Lee, Juyeon Shin, Jaewoong Kim, Tae Hyuk Kim, Do Yeon Kim, Myeong In Kim, Kyeounghak Kim, Jae Won Shim, In Hwan Jung   +9 more
wiley   +1 more source

QKDTI A quantum kernel based machine learning model for drug target interaction prediction

Scientific Reports
Drug-target interaction (DTI) prediction is a critical task in computational drug discovery, enabling drug repurposing, precise medicine, and large-scale virtual screening.
Gundala Pallavi, Ali Altalbe, R. Prasanna Kumar   +2 more
doaj   +1 more source

An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential

Journal of Cheminformatics, 2011
Background In drug discovery, a positive Ames test for bacterial mutation presents a significant hurdle to advancing a drug to clinical trials. In a previous paper, we discussed success in predicting the genotoxicity of reagent-sized aryl-amines (ArNH2),
McCarren Patrick, Springer Clayton, Whitehead Lewis   +2 more
doaj   +1 more source