Results 181 to 190 of about 3,877,766 (328)

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

open access: yesAdvanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi   +2 more
wiley   +1 more source

Global time-renormalization of the gravitational $N$-body problem [PDF]

open access: green, 2020
Mikel Antoñana   +3 more
openalex   +1 more source

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

open access: yesAdvanced Functional Materials, EarlyView.
Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley   +1 more source

Effect of implementations of the N-body problem on the performance and portability across GPU vendors

open access: hybrid
Rodrigo A.C. Bartolomeu   +3 more
openalex   +1 more source

N-Body Problem Extension Hypothesis

open access: yesJournal of Physical Science and Application, 2023
openaire   +1 more source

Multipurpose Transparent Nanocomposites for Gamma Spectroscopy, Pulse Shape Discrimination, Thermal Neutron Detection, Radiation Shielding, and High Refractive Index Applications

open access: yesAdvanced Functional Materials, EarlyView.
Materials exist that are useful for gamma scintillation, radiation shielding, neutron‐gamma pulse shape discrimination (PSD), thermal neutron detection, or high refractive index applications. While certain materials have exhibited optimal performance for each of these applications, none achieve multiple functions.
Isabelle Winardi   +13 more
wiley   +1 more source

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