Results 71 to 80 of about 2,575,718 (291)

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Massively Parallel Fragment-Based Quantum Chemistry for Large Molecular Systems: The Serestipy Software

, 2022
We describe the Serestipy software, which is an add-on to the quantum-chemistry program Serenity. Serestipy is a representational-state transfer-oriented application programming interface written in the Python programming language enabling parallel ...
Niklas, Niemeyer, Patrick, Eschenbach, Johannes, Neugebauer   +2 more
core   +1 more source

Qubitization of Arbitrary Basis Quantum Chemistry Leveraging Sparsity and Low Rank Factorization [PDF]

Quantum, 2019
Recent work has dramatically reduced the gate complexity required to quantum simulate chemistry by using linear combinations of unitaries based methods to exploit structure in the plane wave basis Coulomb operator.
D. Berry, C. Gidney, M. Motta, J. McClean, R. Babbush   +4 more
semanticscholar   +1 more source

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

Efficient amplitude-modulated pulses for triple- to single-quantum coherence conversion in MQMAS NMR

, 2014
We thank EPSRC (EP/E041825/1 and EP/J501542/1) for support, for the award of a studentship to H.C. We also thank the ERC (EU FP7 Consolidator Grant 614290 “EXONMR”).The conversion between multiple- and single-quantum coherences is integral to many ...
Dawson, Daniel M, Ashbrook, Sharon E, Daniel M. Dawson, Henri Colaux, Sharon E. Ashbrook, Colaux, Henri   +5 more
core   +1 more source

Variational Quantum Chemistry Programs in JaqalPaq

, 2021
We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language).
Oliver G. Maupin, Andrew J. Landahl, Andrew D. Baczewski, Peter J. Love   +3 more
core   +1 more source

Cathodic Cage Plasma Deposition of Nanostructured Cu–Fe–Se Coatings on Poly(methyl Methacrylate)

Advanced Engineering Materials, EarlyView.
Nanostructured Cu–Fe–Se coatings are deposited on PMMA by a modified cathodic cage plasma process, enabling low‐temperature deposition on polymer substrates. A transition from discontinuous to compact morphology is observed with temperature, with optimal properties at 200°C, where improved CuFeSe2‐type bonding, lowest sheet resistance, and favorable ...
V. S. S. Sobrinho, M. Naeem, T. H. C. Costa, M. S. Libório, J. C. A. Queiroz, C. B. B. Luna, R. R. M. Sousa, P. S. Vieira, E. M. Araújo   +8 more
wiley   +1 more source

An Experimental High‐Throughput Approach for the Screening of Hard Magnet Materials

Advanced Engineering Materials, EarlyView.
An entire workflow for the high‐throughput characterization and analysis of compositionally graded magnetic films is presented. Characterization protocols, data management tools and data analysis approaches are illustrated with test case Sm(Fe, V)12 based films.
William Rigaut, Pierre Le Berre, Hamdi Jaballah, Lukas Fink, Victor Poline, Richard Haettel, Stéphane Grenier, Gilbert Chahine, Ewen Bellec, Guillaume Buatier, Wilfried Hortschitz, Santa Pile, Thomas Schrefl, Nils Blanc, Yuan Hong, Thibaut Devillers, Nora M. Dempsey   +16 more
wiley   +1 more source

eChem: A notebook exploration of quantum chemistry

, 2023
The eChem project features an e-book published as a web page https://doi.org/10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational ...
Thomas, Fransson, Andreas, Dreuw, Patrick, Norman, Manuel, Hodecker, Zilvinas, Rinkevicius, Young Min, Rhee, Mickael, Delcey, Iulia, Brumboiu, Xin, Li   +8 more
core   +1 more source

Magnetic Control of Chiral Hybridized Phonon Magnetic Moments in Ferrimagnets Fe2‐xZnxMo3O8

Advanced Functional Materials, EarlyView.
Helicity‐resolved magneto‐Raman spectroscopy reveals magnetic control of chiral phonon magnetic moments in polar ferrimagnet (ZnxFe2−xMo3O₈). Large spontaneous zero‐field phonon splittings, selective phonon–magnon coupling, and asymmetric Zeeman responses demonstrate that phonon chirality is governed by magnon‐phonon coupling and magnetization.
Youngsu Choi, Dirk Wulferding, Amit Pawbake, Clément Faugeras, Sivasakthi Kuppusamy, Raman Sankar, Gichan Son, Jeongwoo Kim, Kwang‐Yong Choi   +8 more
wiley   +1 more source