Results 101 to 110 of about 1,860,621 (344)
AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry
Angewandte Chemie, EarlyView.AIMNet2‐NSE enables accurate modeling of open‐shell radical chemistry through neural spin‐charge equilibration (NSE). This machine learning interatomic potential predicts radical reaction energies, barriers, and spin‐crossing events with near‐DFT accuracy while offering five orders of magnitude computational speedup, making high‐throughput exploration ...
Bhupalee Kalita +7 more
wiley +2 more sources
Physical Zero-knowledge Proofs for Flow Free, Hamiltonian Cycles, and Many-to-many k-disjoint Covering Paths [PDF]
, 2022 Eammon Hart, Joshua A. McGinnis
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Advanced Science, EarlyView.The interplay between magnetic ordering and crystal electric field (CEF) excitations plays a pivotal role in defining the low‐energy electrodynamics of quantum materials. By probing the temperature‐dependent THz conductivity in a rare‐earth‐based metallic ferromagnet, we uncover a microscopic connection between localized and itinerant electrons ...
Payel Shee +11 more
wiley +1 more source
Advanced Science, EarlyView.Under ultrasonic excitation, 5% compressive strain optimizes the ZnO@ZnSe heterojunction. The strain enhances H2O dissociation into active *H on Zn sites and NO3− adsorption on Se sites, facilitating their hydrogenation into NH4+ with optimal kinetics and thermodynamics. Abstract Piezo‐photocatalysis provides an efficient approach to harness mechanical
Shuo Liu +8 more
wiley +1 more source
Arc-Disjoint Hamiltonian Cycles in Round Decomposable Locally Semicomplete Digraphs
Discussiones Mathematicae Graph Theory, 2018 Let D = (V,A) be a digraph; if there is at least one arc between every pair of distinct vertices of D, then D is a semicomplete digraph. A digraph D is locally semicomplete if for every vertex x, the out-neighbours of x induce a semicomplete digraph and ...
Li Ruijuan, Han Tingting
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Hamiltonian path of \(M_ k-v\)
Revista Técnica de la Facultad de Ingeniería, 2011 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Eduardo Montenegro +1 more
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Tree graph representation of hamiltonian paths
Computers & Mathematics with Applications, 1994 A Hamiltonian path of faces of a polyhedron consists of a sequence of adjacent faces which contains each face exactly once. This paper compares by using tree diagrams the Hamiltonian itineraries versus all possible itineraries of adjacent faces of the five regular polyhedrons. The graphs for the tetrahedron, octahedron and icosahedron are binary trees.
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Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling
Advanced Science, EarlyView.A generalizable computational framework is presented that overcomes long‐standing challenges in modelling cyclodextrin host‐guest binding by integrating host‐specific force‐field refinement, equilibrium enhanced sampling, nonequilibrium alchemical switching, convolution sampling of independent works, rigorous finite‐size corrections, and QM‐based ...
Xiaohui Wang +7 more
wiley +1 more source
Determination of the Shortest Hamiltonian Paths in an Arbitrary Graph of Distributed Databases
Российский технологический журнал, 2019 A method has been developed for finding the shortest Hamiltonian path in an arbitrary graph based on the rank approach, which provides high efficiency and a significant reduction in the error in solving the problem of organizing the process of managing ...
E. G. Andrianova +2 more
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Advanced Electronic Materials, EarlyView.We investigate the influence of hydrostatic pressure on the physical properties of monolayer FeCl2${\rm FeCl}_2$ for spintronics applications. A phase transition from a ferromagnetic half‐metal to a ferromagnetic semiconductor is unveiled at 4.6 GPa, accompanied by a transition from a non‐polar (1T) to a polar (1H) structure.
Shubham Tyagi +3 more
wiley +1 more source