Results 1 to 10 of about 92,921 (164)
Separated-pair approximation and separated-pair pair-density functional theory. [PDF]
Chem Sci, 2016 Here we present the separated-pair approximation for wave function theory and show that it performs almost as well as the more demanding complete active space approximation. We show that the combination of an SP wave function with an on-top density functional yields comparable accuracy to CASPT2 at a small fraction of the cost.
Odoh SO +4 more
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Quasi-planar elemental clusters in pair interactions approximation
Open Physics, 2016 The pair-interactions approximation, when applied to describe elemental clusters, only takes into account bonding between neighboring atoms. According to this approach, isomers of wrapped forms of 2D clusters – nanotubular and fullerene-like structures –
Chkhartishvili Levan
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Approximation of Anisotropic Pair Potentials Using Multivariate Interpolation. [PDF]
J Phys Chem BThe interaction between two particles with shape or interaction anisotropy can be modeled using a pairwise potential energy function that depends on their relative position and orientation; however, this function is often challenging to mathematically formulate.
Fakhraei M, Kieslich CA, Howard MP.
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The grammar of approximating number pairs [PDF]
Memory & Cognition, 2010 In the present article, we studied approximating pairs of numbers (a, b) that were used to estimate quantity in a single phrase ("two, three years ago"). Pollmann and Jansen (1996) found that only a few of the many possible pairs are actually used, suggesting an interaction between the ways in which people estimate quantity and their use of ...
Kimmo, Eriksson +2 more
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Approximation of convex figures by pairs of rectangles [PDF]
Computational Geometry, 1990 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Schwarzkopf, O Cheong, Otfried +3 more
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Generalizations of the Fuoss approximation for ion pairing [PDF]
The Journal of Chemical Physics, 2011 An elementary statistical observation identifies generalizations of the Fuoss approximation for the probability distribution function that describes ion clustering in electrolyte solutions. The simplest generalization, equivalent to a Poisson distribution model for inner-shell occupancy, exploits measurable interionic correlation functions, and is ...
Zhu, P. +3 more
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Calculation of pair and triplet correlation functions for a Lennard-Jones fluid at ρ*≤1.41 and T*≤25
AIP Advances, 2021 On the basis of Monte Carlo simulations, configurations and pair and triplet correlation functions for a Lennard-Jones fluid are reported over a large range of densities and temperatures (0.002 ≤ ρ* ≤ 1.41 and 0.45 ≤ T* ≤ 25, dimensionless).
Matthias Gottschalk
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Scientific Reports, 2021 We study the binary q-voter model with generalized anticonformity on random Erdős–Rényi graphs. In such a model, two types of social responses, conformity and anticonformity, occur with complementary probabilities and the size of the source of influence $
Angelika Abramiuk-Szurlej +3 more
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Molecules, 2021 Transition metal silicides are promising materials for improved electronic devices, and this motivates achieving a better understanding of transition metal bonds to silicon.
Meagan S. Oakley +2 more
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Joint discrete approximation of a pair of analytic functions by periodic zeta-functions
Mathematical Modelling and Analysis, 2020 In the paper, the problem of simultaneous approximation of a pair of analytic functions by a pair of discrete shifts of the periodic and periodic Hurwitz zeta-function is considered. The above shifts are defined by using the sequence of imaginary parts of
Aidas Balčiūnas +5 more
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