Results 111 to 120 of about 170,778 (310)
Advanced Materials, EarlyView.A general, versatile laser‐shock synthesis process is reported to produce various bimetallic CuNi, CuFe, CuCo, and medium‐entropy CuFeCoNi heterostructures, in which crystalline metal nanoparticles are anchored to amorphous hydroxide supports. During nitrate reduction reaction, the heterostructures undergo dynamic amorphous/crystalline reconstruction ...
Weihua Guo +18 more
wiley +1 more source
Ab initio calculations of reactions with light nuclei
EPJ Web of Conferences, 2016 An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions ...
Quaglioni Sofia +4 more
doaj +1 more source
Advanced Materials, EarlyView.Asymmetric localized electron distribution has been optimized in covalent organic frameworks to enhance *O2 adsorption and facilitate charge transfer, boosting photocatalytic two‐electron transfer oxygen reduction toward H2O2 production from water and air.
Qinglan Zhao +12 more
wiley +1 more source
Journal of Saudi Chemical Society, 2011 Accurate ab-initio and semi-empirical molecular orbital calculations with full geometry optimization were performed on the various tautomeric forms of some 2,3-dihydro-1,4-diazepines and related molecules.
Suhaila T. Hamdi
doaj +1 more source
Ab initio path to heavy nuclei
Physics Letters B, 2014 We present the first ab initio calculations of nuclear ground states up into the domain of heavy nuclei, spanning the range from 16O to 132Sn, based on two- plus three-nucleon interactions derived within chiral effective field theory.
Sven Binder +3 more
doaj +1 more source
Advanced Materials Interfaces, EarlyView.Large size (∼100 µm) monolayer MoS2 grown by LPI‐CVD on n‐GaN exhibit a high n‐type doping, very low strain, and a type‐I band alignment at MoS2/GaN interface. Photocurrent measurements under illumination with photon energies from ∼2 to ∼5 eV show superior electro‐optical performances of these MoS2/n‐GaN heterojunctions as compared to Ni/n‐GaN devices ...
Salvatore Ethan Panasci +12 more
wiley +1 more source
Ab initio generalized Langevin equation
Proceedings of the National Academy of SciencesWe introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are
Pinchen Xie, Roberto Car, Weinan E
openaire +3 more sources
When should unconstitutionality mean void ab initio?
, 1994 This article considers the effect of a court determination that a law is unconstitutional. It looks at how activities that have been regulated pursuant to the unconstitutional law should be dealt with.
Fitzgerald, Brian F.
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Xenes for Sustainable Energy: A Roadmap From First‐Principles Design to Practical Deployment
Advanced Materials Interfaces, EarlyView.Emerging 2D Xenes are advancing from theoretical predictions toward practical energy‐storage and conversion technologies through the integration of first‐principles modelling, experimental synthesis, electrochemical validation, and AI‐assisted materials design, enabling accelerated discovery of high‐performance and sustainable electrochemical systems ...
Onur Karaman, Ceren Karaman
wiley +1 more source
Knowledge tests for ab-initio pilot selction in civil aviation
, 2010 A validity study was conducted for two purposes: to evaluate the importance of knowledge tests for pilot selection and to validate the knowledge tests of the German Aerospace Center.
Zierke, Oliver
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