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Reactions of transition metal clusters with small molecules
MB Knickelbein - Annual review of physical chemistry, 1999 - annualreviews.org
▪ Abstract Atoms and small molecules react with transition metal clusters in ways that are
analogous to the physisorption and chemisorption reactions observed on the corresponding …
analogous to the physisorption and chemisorption reactions observed on the corresponding …
Global minima for transition metal clusters described by Sutton–Chen potentials
Using a Monte Carlo minimization approach we report the global minima for metal clusters
modelled by the Sutton–Chen family of potentials containing up to 80 atoms. The resulting …
modelled by the Sutton–Chen family of potentials containing up to 80 atoms. The resulting …
Homonuclear 3d transition-metal diatomics: A systematic density functional theory study
The equilibrium bond lengths, harmonic vibrational frequencies, and dissociation energies
of the ground state homonuclear 3d transition-metal diatomics (scandium through copper) …
of the ground state homonuclear 3d transition-metal diatomics (scandium through copper) …
Global cluster geometry optimization by a phenotype algorithm with Niches: Location of elusive minima, and low‐order scaling with cluster size
B Hartke - Journal of computational chemistry, 1999 - Wiley Online Library
The problem of global geometry optimization of clusters is addressed with a phenotype
variant of the method of genetic algorithms, with several novel performance enhancements …
variant of the method of genetic algorithms, with several novel performance enhancements …
Structure of neutral aluminum clusters : Genetic algorithm tight-binding calculations
We performed global structural optimizations for neutral aluminum clusters Al n (n up to 23)
using a genetic algorithm (GA) coupled with a tight-binding interatomic potential. Structural …
using a genetic algorithm (GA) coupled with a tight-binding interatomic potential. Structural …
A genetic algorithm for the structural optimization of Morse clusters
This article describes the application of a genetic algorithm for the structural optimization of
19–50-atom clusters bound by medium-range and short-range Morse pair potentials. The …
19–50-atom clusters bound by medium-range and short-range Morse pair potentials. The …
Structural and energetic properties of nickel clusters:
The four most stable structures of Ni N clusters with N from 2 to 150 have been determined
using a combination of the embedded-atom method in the version of Daw, Baskes, and …
using a combination of the embedded-atom method in the version of Daw, Baskes, and …
Genetic algorithms for the geometry optimization of atomic and molecular clusters
Clusters, aggregates of a few to thousands of atoms or molecules, have been intensively
studied during the past 20 years due to their importance in physics, chemistry, biochemistry …
studied during the past 20 years due to their importance in physics, chemistry, biochemistry …
A molecular dynamics study on the formation of metallofullerene
The growth process of metallofullerene was studied by the use of the molecular dynamics
method. Based on density functional theory (DFT) calculations of various forms of small …
method. Based on density functional theory (DFT) calculations of various forms of small …
Computational strategies to address the catalytic activity of nanoclusters
Metal nanoclusters have been emerged as imperative elements of heterogenous catalysis.
Remarkably different properties from the bulk at the atomic level asserts construction of …
Remarkably different properties from the bulk at the atomic level asserts construction of …