Results 71 to 80 of about 272 (215)

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

5,5′-Dimethoxy-2,2′-[(pentane-1,5-diyldioxy)bis(nitrilomethylidyne)]diphenol

Acta Crystallographica Section E, 2009
The molecule of the title compound, C21H26N2O6, which lies across a crystallographic inversion centre, crystallizes with two unique half-molecules in the symmetric unit and adopts a linear configuration and the imino group is coplanar with the aromatic ...
Li Li, Yin-Xia Sun, Jun-Feng Tong, Jian-Chao Wu, Wen-Kui Dong   +4 more
doaj   +1 more source

Hydrogel‐Based 3D‐Printed Anthropomorphic Breast Phantom for Emulating Mechanical and Dielectric Properties of Mammary Tissue. Applications in Microwave Imaging

Advanced Functional Materials, EarlyView.
A 3D‐printable breast phantom is developed using patient‐derived MRI data and hydrogels that replicate the dielectric properties of healthy and cancerous tissues. Mechanical and dielectric characterization confirm its suitability for microwave imaging.
Carlos M. Andreu, Daniel Álvarez Sánchez‐Bayuela, Gianluigi Tiberi, Eliana Canicattì, Agostino Monorchio, Ester Vázquez   +5 more
wiley   +1 more source

CoII-catalysed synthesis of N-(4-methoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine hemihydrochloride monohydrate

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C14H12N4O2·0.5HCl·H2O or H(C14H12N4O2)2+·Cl−·2H2O, arose from the unexpected cyclization of isonicotinoyl-N-phenyl hydrazine carbothioamide catalysed by cobalt(II) acetate. The organic molecule is almost planar and a symmetric N...H+..
Ram N Gautam, Sankatha P Sonkar, Shailendra Yadav, Paras Nath, Manoj K. Bharty   +4 more
doaj   +1 more source

Inversion symmetry and local vs. dispersive interactions in the nucleation of hydrogen bonded cyclic n-mer and tape of imidazolecarboxamidines

Beilstein Journal of Organic Chemistry, 2008
Substitutional changes to imidazolecarboxamidine that preserved intermolecular hydrogen bonding in the solid state were used to study the relationship between packing and the hydrogen bond motif.
Sihui Long, Venkatraj Muthusamy, Peter G. Willis, Sean Parkin, Arthur Cammers   +4 more
doaj   +1 more source

catena-Poly[[aqua(2,2′-bipyridine-κ2N,N′)copper(II)]-μ-5-nitroisophthalato-κ3O1,O1′:O3]

Acta Crystallographica Section E, 2008
In the asymmetric unit of the title compound, [Cu(C8H3NO6)(C10H8N2)(H2O)]n, there are two symmetry-independent one-dimensional coordination polymers related by a non-crystallographic inversion center.
Xia Liu, Lujiang Hao
doaj   +1 more source

Confinement in Metal‐Organic Frameworks as a Route to Harnessing Liquid Barocalorics in the Solid‐State

Advanced Functional Materials, EarlyView.
Encapsulation of solid–liquid barocalorics (BC) within MOFs harnesses their colossal BC performance whilst allowing active control of BC properties through BC‐MOF interactions. ABSTRACT Barocaloric (BC) effects at liquid–vapor transitions in hydrofluorocarbons drive most commercial technologies used for heating and cooling in the heating, ventilation ...
Ming Zeng, Frederic Rendell‐Bhatti, Eamonn T. Connolly, Yang Wang, Clàudia Pérez‐Junyent, Josep‐Lluís Tamarit, Ross S. Forgan, Pol Lloveras, David Boldrin   +8 more
wiley   +1 more source

Conformational behaviour, intra-molecular hydrogen bonding, gas phase acidities and hydrolysisstudy of fibrate-type antihyperlipidemic drugs

Current Issues in Pharmacy and Medical Sciences, 2012
A theoretical study on fibrate-type drugs in gas phase is presented. All stable conformations of fibric acid (as common and active moiety of these drugs) were identified and optimized at B3LYP/6-31+g(d) level.
Łukasz Komsta, Robert Skibiński, Anna Maria Gierczak   +2 more
doaj  

Designing Vanadium‐Based Oxide Electrocatalysts for Water Splitting: Experimental and Mechanistic Insights with Machine Learning

Advanced Functional Materials, EarlyView.
This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli, Amina Lahrichi, Hoje Chun, Rafael Gómez‐Bombarelli, Bruno G. Pollet   +4 more
wiley   +1 more source

Conformation and packing of unsaturated chains in cholesteryl linolelaidate at 123 K

Journal of Lipid Research, 1983
At 123 K, crystals of cholesteryl trans-9-trans-12-octadecadienoate (cholesteryl linolelaidate, C47H76O2) are monoclinic, space group P2(1) with cell dimensions a = 13.03(3), b = 8.76(2), c = 17.90(4) A, beta = 89.7(2) degrees, having two molecules per ...
B M Craven, P Sawzik
doaj   +1 more source