Results 51 to 60 of about 2,666,070 (302)
Descriptive multiscale modeling in data-driven neuroscience [PDF]
, 2022 Multiscale modeling techniques have attracted increasing attention by philosophers of science, but the resulting discussions have almost exclusively focused on issues surrounding explanation (e.g., reduction and emergence).
Haueis, Philipp ; https://orcid.org/ +2 more
core +1 more source
Refining machine learning potentials through thermodynamic theory of phase transitions
npj Computational MaterialsFoundational machine learning potentials can alleviate the accuracy and transferability limitations of classical force fields. They can substantially expedite material design and discovery by providing microscopic insights into material behavior through ...
Paul Fuchs, Julija Zavadlav
doaj +1 more source
Hydride affinities of cationic maingroup-element hydrides across the periodic table
Results in Chemistry, 2019 We have quantum chemically explored the gas-phase hydride affinities (HA) of archetypical cationic Lewis acids across the periodic table, using relativistic density functional theory (DFT) at ZORA-BP86/QZ4P.
Eva Blokker +4 more
doaj +1 more source
The choice of a thermodynamic formulation dramatically affects modelled chemical zoning in minerals
Scientific Reports, 2021 Quantifying natural processes that shape our planet is a key to understanding the geological observations. Many phenomena in the Earth are not in thermodynamic equilibrium.
L. Tajčmanová +3 more
doaj +1 more source
Emerging experimental and computational methods for studying redox‐regulated structural transitions
FEBS Letters, EarlyView.Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass +2 more
wiley +1 more source
Computational nanoscience and multiscale modeling of DNA molecules [PDF]
, 2010 Molecular Dynamics is a very powerful technique for the investigation of matter at nanoscopic level. However, it’s application in many fields, such as the investigation of many relevant processes of cell biology, is restricted by issues of ...
Lai, Massimo
core +3 more sources
Yield strength and misfit volumes of NiCoCr and implications for short-range-order
Nature Communications, 2020 Chemical short-range order (SRO) NiCoCr has been proposed to account for its positive stacking fault energy and good mechanical properties. Here, a combination of theory and experiment shows that SRO is of negligible importance in NiCoCr processed by ...
Binglun Yin +3 more
doaj +1 more source
Annals of Clinical and Translational Neurology, EarlyView.ABSTRACT Objective To determine whether myelin‐sensitive quantitative MRI reveals microstructural abnormalities in normal‐appearing cortex (NACtx) in myelin oligodendrocyte glycoprotein antibody–associated disease (MOGAD), indicating that conventional MRI underestimates remission residual cortical injury.
Valentina Camera +20 more
wiley +1 more source
Advanced Engineering Materials, EarlyView.Low‐cycle fatigue damage in Mn–Mo–Ni reactor pressure vessel steel is examined using a combined electron backscatter diffraction and positron annihilation lifetime spectroscopy approach. The study correlates texture evolution, dislocation substructure development, and vacancy‐type defect formation across uniform, necked, and fracture regions, providing
Apu Sarkar +2 more
wiley +1 more source
Contrast Independent Localization of Multiscale Problems
, 2017 The accuracy of many multiscale methods based on localized computations suffers from high contrast coefficients since the localization error generally depends on the contrast.
Hellman, F. +7 more
core +1 more source