Results 171 to 180 of about 15,493,858 (241)

On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model. [PDF]

Heliyon
Mahboob A, Rasheed MW, Dhiaa AM, Hanif I, Amin L.   +4 more
europepmc   +1 more source

Ontology‐Aligned Structuring and Reuse of Multimodal Materials Data and Workflows Toward Automatic Reproduction

Advanced Engineering Materials, EarlyView.
Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon, Stefan Sandfeld, Tilmann Hickel, Markus Stricker   +5 more
wiley   +1 more source

Energy Related Property Tax Incentives

, 2005
Cover title.; "December 14, 2005.
Kansas. Division of Property Valuation.
core  

Excited States and photodebromination of selected polybrominated diphenyl ethers: computational and quantitative structure--property relationship studies. [PDF]

Int J Mol Sci, 2015
Luo J, Hu J, Wei X, Li L, Huang X.
europepmc   +1 more source

Symmetry‐Guided Multifunctional Acoustic System Based on Mechanically Actuated Sonic Crystals

Advanced Engineering Materials, EarlyView.
This study presents the design, simulation, and experimental validation of amultifunctional acoustic metamaterial based on rotationally engineered sonic crystals.By tuning cylinder orientations, controllable band gaps and six distinct functionalities—including switching, topological insulation, beam splitting, and logic operations—areachieved ...
Yuanyan Zhao, Sriram Subramanian, Gianluca Memoli   +2 more
wiley   +1 more source

Microstructure Reconstruction in Battery Electrodes Using Machine Learning Based on Low‐Voltage Focused Ion Beam–Scanning Electron Microscopy Tomography Images

Advanced Engineering Materials, EarlyView.
Low‐voltage FIB‐SEM tomography combined with a image preprocessing pipeline improves phase contrast and enables reliable machine‐learning segmentation of conductive networks in lithium‐ion battery electrodes. Structural descriptors are extracted from segmented images, done semimanually and automated, and compared.
Lisa Beran, Vincent Nebel, Dominik Perius, Kshitij Kumar, Yannis Heim, Laura Bies, Tobias Kraus   +6 more
wiley   +1 more source

Quantitative Structure-Property Relationship (QSPR) Models for a Local Quantum Descriptor: Investigation of the 4- and 3-Substituted-Cinnamic Acid Esterification. [PDF]

Molecules, 2015
Rodrigues-Santos CE, Echevarria A, Sant'Anna CM, Bitencourt TB, Nascimento MG, Bauerfeldt GF.   +5 more
europepmc   +1 more source

Inverse Identification of Energy‐Dependent Laser Absorptivity in NiTi Laser Powder‐Bed Fusion via Calibrated Melt Pool Simulation

Advanced Engineering Materials, EarlyView.
A combined experimental–computational framework identifies energy‐dependent laser absorptivity for NiTi in laser powder‐bed fusion, applicable to conduction and transition modes. Single‐track experiments and thermofluid smoothed particle hydrodynamics simulations are coupled through inverse analysis of melt pool geometry.
Mohamadreza Afrasiabi, Hadi Moutablaleh, Ignatius A. Setiawan, Mehrshad Mehrpouya   +3 more
wiley   +1 more source

Quantitative structure-property relationship modeling of remote liposome loading of drugs. [PDF]

J Control Release, 2012
Cern A, Golbraikh A, Sedykh A, Tropsha A, Barenholz Y, Goldblum A.   +5 more
europepmc   +1 more source

Machine Learning‐Supported Analysis for Predicting and Visualizing Nonlinear Relationships Between Material Properties in Electroplated Chromium Layers

Advanced Engineering Materials, EarlyView.
This study applies machine learning regression to predict chromium layer thickness in decorative trivalent chromium electroplating, using 441 experiments from laboratory‐scale (1L) and pilot‐scale (14L) setups. Tree‐based models, particularly CatBoost, outperformed linear regression by capturing nonlinear parameter interactions (R2$R^2$ up to 0.77 ...
Christoph Baumer, Christopher Mai, Luca Eisentraut, Andreas Bund, Ricardo Buettner   +4 more
wiley   +1 more source