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Bivariate rational approximations of the general temperature integral
The non-isothermal analysis of materials with the application of the Arrhenius equation involves temperature integration. If the frequency factor in...
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Rational approximations to pie: transcendental π and Euler’s Constant e
Graphical abstract
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Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds
ContextBis(terpyridine)manganese(III) exhibits Jahn–Teller distortion due to the inequivalent occupation of the degenerate e g orbitals of this...
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Removal of some approximations in calculation of the effect of a block copolymer on the interfacial tension in polymer blends
Block and graft copolymers with blocks that are identical, miscible with, or adhere to related components of a polymer blend can serve as...
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Thermoelectric, Magneto-Optic Properties and Magnetocaloric Effect of PbS Doped with Mn2+ Ions
In this work, we have investigated the structural, electronic, magneto-optic, magnetocaloric and thermoelectric properties of Mn-doped PbS through...
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Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations
ContextThis investigation includes the structural and optoelectronic characteristics of both pure and Er-doped rock salt aluminium nitride (AlN)....
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Hard limitations of polynomial approximations for reduced-order models of lithium-ion cells
AbstractElectrochemical models are a widespread framework to simulate lithium-ion (Li-ion) batteries and to design their battery management...
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Continuous-time Markov-chain models for reaction systems: fast and slow processes
It is sometimes of interest to identify the fast and slow processes in a reaction system. We present here an approach to this problem which is based...
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First-Principles Investigations of Structural, Elastic, Mechanical Properties of ZnCr2S4 under Pressure
AbstractThe structural, elastic, mechanical, and high-pressure properties of spinel ZnCr 2 S 4 have been studied by pseudopotential density functional...
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A Simple Highly Accurate Algebraic Model of Phase Transitions on Square, Hexagonal, and Triangular Flat Faces
AbstractA simple, highly accurate algebraic model is proposed for describing phase transitions on flat faces of square, hexagonal, and triangular...
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Theoretical Prediction of Structural, Magnetic and Electronic Properties of a New SiRbCa Heusler Alloy
Density functional theory (DFT) within the full-potential linearized augmented plane waves (FP-LAPW) method have been employed to investigate the...
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Constants of Ionization of L-Alanine at Different Ionic Strengths of a Solution and Concentrations of Amino Acid
AbstractProcesses of alanine ionization are studied via potentiometry at a temperature of 298.15 K and different ionic strengths of a NaHClO 4 ...
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Metastable States of a Fluid Inside a Binodal in the Context of Cluster Variation
AbstractThe behavior of the isotherm and molecular distributions inside the binodal is analyzed to solving an Ising model obtained on the basis of...
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Rates of Elementary Mono- and Bimolecular Stages in a Non-Ideal Reaction System, Allowing for Indirect Correlations in the Cluster Variation Model
AbstractEquations for the rates of elementary mono- and bimolecular stages for non-ideal reaction systems are derived within the theory of absolute...
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Evolution of Structural and Electronic Properties in AlN: A DFT Study
In this paper, a comparative study has been carried out for structural and electronic properties of Aluminium nitride in three-dimension (wurtzite...
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Probing the sensitivity of ab initio multiple spawning to its parameters
Full multiple spawning (FMS) offers a strategy to simulate the nonadiabatic dynamics of molecular systems by describing their nuclear wavefunctions...
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Comparison of invariant surfaces in multi-route reaction mechanisms
In dissipative systems of chemical kinetics, a general understanding of the idea of the slow invariant manifold (SIM) leads toward the various model...
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Parameter extraction and mathematical modelling of the DMFC using Salp Swarm Algorithm
In this paper, a new mathematical model of direct methanol fuel cell (DMFC) is proposed. This model is based on an equivalent electrical circuit and...
