Results 41 to 50 of about 47,338 (239)

Spatial and spin symmetry breaking in semidefinite-programming-based Hartree-Fock theory

, 2018
The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [Phys. Rev. A 89, 010502(R) (2014)].
DePrince III, A. Eugene, Nascimento, Daniel R.   +1 more
core   +1 more source

Oxide‐Free Titanium Coatings by Wire Arc Spraying in a Silane‐Doped Inert Atmosphere

Advanced Engineering Materials, EarlyView.
A silane‐doped argon atmosphere enables the production of oxide‐free titanium coatings via twin‐wire arc spraying at ambient pressure. This innovative approach eliminates residual oxygen, creating process conditions that prevent oxidation and nitride formation.
Manuel Rodriguez Diaz, Maik Szafarska, René Gustus, Kai Möhwald, Hans Jürgen Maier   +4 more
wiley   +1 more source

Development of chemokine network inhibitors using combinatorial saturation mutagenesis

Communications Biology
Targeting chemokine-driven inflammation has been elusive due to redundant pathways constituting chemokine-immune cell networks. Tick evasins overcome redundant pathways by broadly targeting either CC or CXC-chemokine classes.
Jhanna Kryukova, Serena Vales, Megan Payne, Gintare Smagurauskaite, Soumyanetra Chandra, Charlie J. Clark, Graham Davies, Shoumo Bhattacharya   +7 more
doaj   +1 more source

A research data management (RDM) community for ELIXIR [version 2; peer review: 2 approved]

F1000Research
Research data management (RDM) is central to the implementation of the FAIR (Findable Accessible, Interoperable, Reusable) and Open Science principles.
Clare Garrard, Teresa D’Altri, Xenia Perez-Sitja, Minna Ahokas, Niclas Jareborg, Flavio Licciulli, Ivan Mičetić, Nils-Christian Lübke, Helena Schnitzer, Daniel Wibberg, Yvonne Kallberg, Flora D'Anna, Patricia M. Palagi, Mijke Jetten, Korbinian Bösl, Wei Gu, Munazah Andrabi, Katharina F. Heil, Susanna-Assunta Sansone, Ana M. P. Melo, Jiri Vondrasek, Daniel Faria, Ulrike Wittig, Anastasis Oulas, Jorge Oliveira, Pinar Alper, Robert Andrews, Siiri Fuchs, Celia van Gelder, Thanasis Vergoulis, Brane Leskošek, Krzysztof Poterlowicz, Patrick Ruch, Nazeefa Fatima   +33 more
doaj   +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, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

Research Data Management Practices at the University of Namibia: Moving Towards Adoption

International Journal of Digital Curation, 2022
The management of research data in academic institutions is increasing across most disciplines. In Namibia, the requirement to manage research data, making it available for the purposes of sharing, preservation and to support research findings, has not ...
Astridah Njala Samupwa, Michelle Kahn
doaj   +1 more source

Attosecond pulse shaping around a Cooper minimum

, 2013
High harmonic generation (HHG) is used to measure the spectral phase of the recombination dipole matrix element (RDM) in argon over a broad frequency range that includes the 3p Cooper minimum (CM).
Agostini, P., Chirla, R., DiMauro, L. F., Gaarde, M. B., Roedig, C., Schafer, K. J., Schoun, S. B., Wheeler, J.   +7 more
core   +1 more source

A Lightweight Procedural Layer for Hybrid Experimental–Computational Workflows in Materials Science

Advanced Engineering Materials, EarlyView.
We unveil a prototype hybrid‐workflow framework that fuses automatedcomputation with hands‐on experiments. Built atop pyiron, a lightweight, parameterized layer translates procedure descriptions into executable manual steps, syncing instrument settings, human interventions, and data capture in real‐time today.
Steffen Brinckmann, Sarath Menon, Raphael Röske, Johannes Steinhülb, Michael Selzer, Jan Janssen, Tilmann Hickel, Ruth Schwaiger, Jörg Neugebauer   +8 more
wiley   +1 more source

PASTA‐ELN: Simplifying Research Data Management for Experimental Materials Science

Advanced Engineering Materials, EarlyView.
Research data management faces ongoing hurdles as many ELNs remain complex and restrictive. PASTA‐ELN offers an open‐source, cross‐platform solution that prioritizes simplicity, offline access, and user control. Its in tuitive folder structure, modular Python add‐ons, and open formats enable seamless documentation, FAIR data practices, and easy ...
S. Brinckmann, G. Winkens, R. Schwaiger
wiley   +1 more source

Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method

, 2014
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron quantum system ...
Mazziotti, David A., Rubin, Nicholas C.
core   +1 more source