Results 231 to 240 of about 928,236 (401)
Orientation‐Dependent Upper Critical Magnetic Field and Density of State for Uranium Ditelluride
Advanced Physics Research, EarlyView.This study investigates the orientation‐dependent upper critical magnetic field (HC2) and the density of states (DOS) in the unconventional superconductor UTe2. These results reveal an anisotropic HC2, with distinct critical fields along different crystallographic axes, highlighting the role of electronic correlations and spin‐triplet pairing.
Habtamu Anagaw Muluneh
wiley +1 more source
Natural Sciences, Volume 3, Issue 1, January 2023., 2023 Vibrationally‐resolved optical spectra of Au2+N2${\rm{Au}_{2}^{+}} {\rm{N}_{2}} $ and Au2+N2O${\rm{Au}_{2}^{+}} {\rm{N}_{2}{\rm{O}}} $ allow for a detailed look at the binding motifs in the ground and excited states of these important metal complexes, opening the door for a systematic approach in the study of their reactivity.
Marko Förstel +7 more
wiley +1 more source
Berichte zur Wissenschaftsgeschichte, EarlyView.Abstract Short‐lived, unobservable, and not subject to the usual rules of conservation of energy and momentum, virtual particles—an integral part of the conceptual framework of quantum field theory (QFT)—exhibit a number of curious characteristics which, in recent decades, have in part fueled important discussions about their ontological status ...
Jean‐Philippe Martinez
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Unleashing high‐efficiency proton storage: Innovative design of ladder‐type organic molecules
Carbon Energy, EarlyView.A fully ladder‐type, centrosymmetric organic molecule has been designed and engineered, featuring an optimized electronic configuration, extensive electron delocalization, and robust structural integrity. As an electrode material, it provides an exceptional proton‐storage capacity of 311.9 mAh g−1, characterized by high stability and an active ...
Yujie Cui +7 more
wiley +1 more source
The Fluoride Ion Affinity Revisited: Do We Need the Anchor‐Point Approach?
Chemistry – A European Journal, Accepted Article.A large and diverse high‐level benchmark data set of computed gas‐phase fluoride ion affinities (FIAs) for 71 small main‐group Lewis acids is presented. It has been used to evaluate quantitatively DFT approaches with 52 functionals and 4 composite methods. Two widely used indirect anchor‐point methods based on isodesmic reactions with fluorophosgene or
Morten Lehmann +3 more
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Total free energy analysis of fully hydrated proteins
Proteins: Structure, Function, and Bioinformatics, Volume 91, Issue 1, Page 74-90, January 2023., 2023 Abstract The total free energy of a hydrated biomolecule and its corresponding decomposition of energy and entropy provides detailed information about regions of thermodynamic stability or instability. The free energies of four hydrated globular proteins with different net charges are calculated from a molecular dynamics simulation, with the energy ...
Jas Kalayan +3 more
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Molecular Recognition and Chiral Discrimination from NMR and Multi‐Scale Simulations
Chemistry – A European Journal, EarlyView.This study explores the enantioselective discrimination of mandelic acid enantiomers using (R)‐BINOL and (S)‐BINOL through a combination of nuclear magnetic resonance experiments, molecular dynamics simulations, and quantum mechanical calculations. The findings provide a detailed understanding of the diffusion properties and binding interactions that ...
Tadeu Luiz Gomes Cabral +3 more
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About an (Im‐)Possible Anomaly in Band Structure Theory
physica status solidi (b), Volume 260, Issue 1, January 2023., 2023 The envelope function approach is used to establish fundamental analogies between certain types of 2D band structures and classes of elementary particles known as luxons, tardyons, and tachyons. Anomalies of the three fundamental spinor band structures and in the spectrum of Landau levels are discussed.
Alexander Quandt
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Chemistry – A European Journal, EarlyView.Two‐photon transformation of donor‐acceptor Stenhouse adducts (DASAs) through non‐linear excitation into a higher singlet state. Direct detection of the upper singlet states was achieved with femtosecond resolution through the fluorescence up‐conversion technique. New DASAs with varying electron acceptor groups show significant improvement in their two‐
Mariana M. Reza +6 more
wiley +1 more source
Chemistry – A European Journal, Accepted Article.We report on the utilization of the ethylene‐bridged bis[(dialkylamino)cyclopropenimine] (bisCPI) ligand, LCPI, to give access to new main‐group E(II) halide complexes (E = Ge, Sn, Pb; 1, 2, 3). Subsequent reduction with Collman’s reagent (Na2Fe(CO)4 • dioxane) enables the isolation of a series of monoatomic zero‐valent tetrylone‐tetracarbonyl iron ...
Simone V. Hirmer +8 more
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