Results 151 to 160 of about 579,058 (319)
Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation
Advanced Intelligent Discovery, EarlyView.We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley +1 more source
Moldavian Journal of the Physical Sciences, 2016 Four novel mononuclear square-pyramidal complexes with composition [Cu(acac)(phen)(DMF)]BF4 (1), [Cu(acac)(phen)(H2O)]BF4 (2), [Cu(acac)(phen)(NO3)]MeOH (3) and [Cu(acac)(phen)Cl]MeOH (4), (phen = phenanthroline and acac = acetylacetonate) have been ...
Melnic, Elena
doaj
IUCrJThis study investigates venetoclax solvates and their nonsolvated forms through desolvation. Seven solvates were prepared and their structures solved from single-crystal X-ray diffraction data.
Eliška Zmeškalová +8 more
doaj +1 more source
Model B4 : multi-decade creep and shrinkage prediction of traditional and modern concretes [PDF]
, 2014 To improve the sustainability of concrete infrastructure, engineers face the challenge of incorporating new concrete materials while pushing the expected design life beyond 100 years.
Bazant, Z. P. +2 more
core +1 more source
Advanced Intelligent Discovery, EarlyView.Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova +4 more
wiley +1 more source
The Interoperability Challenge in DFT Workflows Across Implementations
Advanced Intelligent Discovery, EarlyView.Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen +13 more
wiley +1 more source
Annals of Neurology, EarlyView.Objective Immunothrombosis contributes to ischemic stroke pathophysiology through neutrophil extracellular trap (NET) formation, which promotes thrombus stabilization and microvascular dysfunction. DNase1 is the principal endonuclease responsible for NET degradation.
B. Díaz‐Benito +10 more
wiley +1 more source
Diverse Genetic Etiologies of Unilateral Polymicrogyria
Annals of Neurology, EarlyView.Objective Polymicrogyria (PMG) is one of the most common human malformations of cortical development and is often classified by its radiographic pattern of distribution. Unilateral polymicrogyria (uPMG) is a subtype of PMG affecting a portion or all of one cerebral hemisphere.
Abbe Lai +21 more
wiley +1 more source
Intramolecular N···F Pnictogen Bond Mitigates the Explosive Behavior of Azido‐L‐Phenylalanines
ChemistryEurope, EarlyView.An intramolecular N···F pnictogen bond is the key for the chemical stabilization of the fluorinated azido‐L‐phenylalanines, mitigating the risk of explosion and thus facilitating the handling and storage of these materials. Organic azides are versatile intermediates but are plagued by intrinsic instability and potential explosiveness. Here, it is shown
Andrea Pizzi +5 more
wiley +1 more source