„graph density computation“
Suchergebnisse
1.000+ Treffer
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Adsorption of Mn atom on pristine and defected graphene: a density functional theory study
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A Computationally Assisted Approach for Designing Wearable Biosensors toward Non‐Invasive Personalized Molecular Analysis (Adv. Mater. 35/2023)
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Inside Cover: A Computational Investigation of the Catalytic Properties of Graphene Oxide: Exploring Mechanisms by using DFT Methods (ChemCatChem 11/2012)
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Nickel Cluster Growth on Defect Sites of Graphene: A Computational Study †
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Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene
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A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum
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Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene
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Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations
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Aromaticity of graphene nanoflakes in a new way: fragment analysis by combination of the nucleus-independent chemical shifts and the anisotropy of current induced density
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Computational analysis of electronic properties and mechanism of formation of endohedral fullerenes and graphene with Fe atoms
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Predicting maximum dry density and optimum moisture content of soil in foundation construction using machine learning algorithms: a comprehensive analysis of input factors
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Correlations in Condensed Matter under Extreme Conditions – A tribute to Renato Pucci on the occasion of his 70th birthday
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GAPF-DFT: A graph-based alchemical perturbation density functional theory for catalytic high-entropy alloys
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Higher-Order Trotter–Suzuki Implementation on Tight Binding Propagation Method for Calculating the Density of States and Optical Conductivity of Disordered Graphene
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Local Density and Its Distributed Approximation
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Finding high posterior density phylogenies by systematically extending a directed acyclic graph
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Computing Characterizations of Drugs for Ion Channels and Receptors Using Markov Models
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Isaiah Shavitt – A Memorial Festschrift from Theoretical Chemistry Accounts
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Computational Study of Electrochemical CO 2 Reduction on 2D Graphitic Carbon Nitride Supported Single‐Atom (Al and P) Catalysts (SACs)
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Effect of interlayer spacing on the electronic and optical properties of SnS2/graphene/SnS2 sandwich heterostructure: a density functional theory study