Results 101 to 110 of about 256,961 (259)
Women in Computational Chemistry [PDF]
Journal of Chemical Information and Modeling, 2018 Habibah A. Wahab +2 more
openaire +2 more sources
Dual native G‐quadruplex folding is associated with chromatin looping at the MYC locus
FEBS Open Bio, EarlyView.BG4‐detectable G‐quadruplex (G4) in HaCaT and NHEK keratinocytes identified folded and unfolded G4s enriched at promoters/TSSs and active enhancers, whereas unfolded G4s also overlapped weak/poised enhancers. At MYC–PVT1, 3C‐qPCR detected enhancer–promoter looping only when G4s were simultaneously folded at both regulatory elements under native ...
Dieila Giomo de Lima +7 more
wiley +1 more source
International Journal of Adaptive Control and Signal Processing, EarlyView.This article proposes a convergent adaptive observer for a damped wave PDE and an infinite‐dimensional ODE coupled in cascade using sampled‐in‐space ODE state measurements. The proposed observer estimates the distributed states of the PDE and ODE along with unknown PDE parameters and spatial input.
Zehor Belkhatir +2 more
wiley +1 more source
Large Language Models are Catalyzing Chemistry Education [PDF]
Large language models (LLMs) have demonstrated outstanding capabilities in general problem-solving and been shown to improve productivity in certain domains. Thanks to their flexibility, recent work has leveraged them for diverse scientific applications,
Chenru, Duan +8 more
core +1 more source
Linear-Scaling Quantum Circuits for Computational Chemistry. [PDF]
J Chem Theory Comput, 2023 Magoulas I, Evangelista FA.
europepmc +1 more source
What Do Large Language Models Know About Materials?
Advanced Engineering Materials, EarlyView.If large language models (LLMs) are to be used inside the material discovery and engineering process, they must be benchmarked for the accurateness of intrinsic material knowledge. The current work introduces 1) a reasoning process through the processing–structure–property–performance chain and 2) a tool for benchmarking knowledge of LLMs concerning ...
Adrian Ehrenhofer +2 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.A combined finite element and phase‐field approach predicts the evolution of microstructure during the directional solidification of Ni‐based superalloys. The model reveals how withdrawal rate, temperature gradient, and wall thickness control the dendrite spacing, highlighting the strong effect of surface regions in thin sections where dendrite growth ...
Sean Böhm +3 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed +6 more
wiley +1 more source
Computational chemistry-assisted design of hydrazine-based fluorescent molecular rotor for viscosity sensors. [PDF]
Smart Mol, 2023 Dong M +7 more
europepmc +1 more source
Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows
Advanced Engineering Materials, EarlyView.A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba +5 more
wiley +1 more source