Results 211 to 220 of about 7,932,784 (254)

Machine learning-driven identification of PIM2 kinase inhibitors through QSAR modeling and molecular dynamics simulations. [PDF]

J Genet Eng Biotechnol
Fahira A, Shahab M, Din ZU, Li X, Jian X.   +4 more
europepmc   +1 more source

Measuring the Hall Effect in Hysteretic Materials

Advanced Materials, EarlyView.
The authors highlight common pitfalls in measuring the Hall effect: in hysteretic magnets, improper data processing can create signals that look exotic but are not real. This Perspective explains the origin of these artifacts and presents practical measurement strategies that help researchers identify reliable Hall responses in complex magnetic ...
Jaime M. Moya, Anthony Voyemant, Sudipta Chatterjee, Scott B. Lee, Grigorii Skorupskii, Connor J. Pollak, Leslie M. Schoop   +6 more
wiley   +1 more source

Accelerating molecular dynamics simulations using fast Ewald summation with prolates. [PDF]

Nat Commun
Liang J, Lu L, Barnett A, Greengard L, Jiang S.   +4 more
europepmc   +1 more source

Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?

Advanced Materials, EarlyView.
The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley   +1 more source

All-Atom Molecular Dynamics Simulations of Electrotunability in Ionic Liquid Lubrication: Mechanism and Anion Specificity. [PDF]

J Phys Chem C Nanomater Interfaces
Rahman MA, Song W, Ahmed E, Zhang H, Aboubakri A, Espinosa-Marzal RM, Qiao R.   +6 more
europepmc   +1 more source

Rethinking Charge Transport and Recombination in Donor‐Diluted Organic Solar Cells

Advanced Materials, EarlyView.
Organic solar cells with 1–45% PM6 content in Y12 were studied to link structure and charge dynamics to performance. The conductivity follows a 3D percolation model without a sharp threshold. Donor dilution preserves the photogeneration yield, but limits the fill factor due to transport resistance losses.
Chen Wang, Christopher Wöpke, Toni Seiler, Jared Faisst, Mathias List, Meike Kuhn, Bekcy Joseph, Alexander Ehm, Dietrich R. T. Zahn, Yana Vaynzof, Eva M. Herzig, Roderick C. I. Mackenzie, Uli Würfel, Maria Saladina, Carsten Deibel   +14 more
wiley   +1 more source

Temperature-Dependent Thumb Domain Dynamics of Xylanase TsaGH11: Insights from Molecular Dynamics Simulations. [PDF]

Int J Mol Sci
Nam KH.
europepmc   +1 more source

Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond

Advanced Materials, EarlyView.
Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang, Avirup Sardar, Weijie Ji, Zhongyu Liu, Rongchao Jin   +4 more
wiley   +1 more source

A dataset of small protein conformational ensembles from all-atom molecular dynamics simulations. [PDF]

Sci Data
Hu Y, Yang X, Zhu X, Sui Z, Sun P, Ni M, Bo X, Jia L, Fu Z, Ren Z.   +9 more
europepmc   +1 more source