Results 131 to 140 of about 1,157,729 (290)
Mapping Proton‐Coupled Electron Transfer With Real Space Coordinates
Angewandte Chemie, EarlyView.We explore how proton‐coupled electron transfer (PCET) proceeds on a potential energy surface defined by two coordinates for proton and electron transfer that are obtained from quantum chemical calculations. The two‐dimensional maps for PCET show distinct characteristics for concerted proton–electron transfer and hydrogen atom transfer.
Adam Šrut +4 more
wiley +2 more sources
Hamiltonian chromatic number of block graphs
Journal of Graph Algorithms and Applications, 2017 Let $G$ be a simple connected graph of order $n$. A hamiltonian coloring $c$ of a graph $G$ is an assignment of colors (non-negative integers) to the vertices of $G$ such that $D(u, v)$ + $|c(u) - c(v)|$ $\geq$ $n - 1$ for every two distinct vertices $u$
Devsi Bantva
doaj +1 more source
Enumeration of Hamiltonian Cycles and Paths in a Graph [PDF]
Proceedings of the American Mathematical Society, 1991 First, we show that the determinant of a given matrix can be expanded by its principal minors together with a set of arbitrary parameters. The enumeration of Hamiltonian cycles and paths in a graph is then carried out by an algebraic method. Three types of nonalgebraic representation are formulated.
openaire +2 more sources
On regular 2-path Hamiltonian graphs
, 2023 Kronk introduced the $l$-path hamiltonianicity of graphs in 1969. A graph is $l$-path Hamiltonian if every path of length not exceeding $l$ is contained in a Hamiltonian cycle. We have shown that if $P=uvz$ is a 2-path of a 2-connected, $k$-regular graph
Zhao, Shuang +3 more
core
Advanced Energy Materials, EarlyView.Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park +19 more
wiley +1 more source
Angewandte Chemie, EarlyView.The cobalt(II) bis(trifluoroacetylcamphorate) scaffold exhibits versatile coordination chemistry with solvent‐driven ligand exchange and geometrical rearrangements, associated with unique chiroptical properties. Microcrystalline suspension of [Co(tfc)2(CH3CN)2] revealed the largest VCD dissymmetry factor ever reported (g ≈ 0.2 at 1600 cm−1), arising ...
Gianmarco Papi +4 more
wiley +2 more sources
Passivity Enforcement via Perturbation of Hamiltonian Matrices [PDF]
, 2004 This paper presents a new technique for the passivity enforcement of linear time-invariant multiport systems in statespace form. This technique is based on a study of the spectral properties of related Hamiltonian matrices.
Grivet-Talocia, S. +2 more
core +2 more sources
Advanced Intelligent Discovery, EarlyView.Several simulation techniques are used to explore static and dynamic behavior in polyanion sodium cathode materials. The study reveals that universal machine learning interatomic potentials (MLIPs) struggle with system‐specific chemistry, emphasizing the need for tailored datasets.
Martin Hoffmann Petersen +5 more
wiley +1 more source
Evolution of Physical Intelligence Across Scales
Advanced Intelligent Discovery, EarlyView.By following the evolution of physical intelligence across scales, this article shows how intelligence arises from materials, structures, physical interactions, and collectives. It establishes physical intelligence as the evolutionary foundation upon which embodied intelligence is built.
Ke Liu +7 more
wiley +1 more source
Absolute Differences Along Hamiltonian Paths
The Electronic Journal of Combinatorics, 2015 We prove that if the vertices of a complete graph are labeled with the elements of an arithmetic progression, then for any given vertex there is a Hamiltonian path starting at this vertex such that the absolute values of the differences of consecutive vertices along the path are pairwise distinct.
openaire +3 more sources