Browsing by Subject "Condensed Matter Physics"
Now showing items 1-20 of 185
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(1994)In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second‐order density matrix and ...
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(Elsevier, 1998)Semiempirical Amsterdam Density Functional (ADF) and ab-initio (B3LYP) density functional theory (DFT) calculations are used to analyze the isomerization reaction MCN ⇔ MNC, for M = H, Li and Na systems. A molecular ...
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(Springer New York LLC, 2019)Synthesis of CeO2, ZnO, and CeO2 nanocubes decorated on the surface of ZnO ovals via a simple hydrothermal method was investigated. The crystalline nature and purity of CeO2, ZnO and CeO2 decorated ZnO were confirmed through ...
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(1995)The variation of the charge capacity of a double‐layer 1T–TiS2 model system upon increasing intercalation with lithium is examined at a molecular level. The charge capacity is modeled through the global hardness index of ...
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(1973)Energy gaps near the Fermi surface arising from magnetic Brillouin zone effects must be taken into account in order to understand the antiferromagnetism of europium metal. © 1973 Pergamon Press.
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(1995)Based upon ab initio Hartree-Fock calculations we propose a model potential for simplifying the study of the internal rotation of neighbouring rings. The quality of the proposed analytic potential was numerically verified ...
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(1990)The relative thermodynamic stabilities of several ion-pair structures, including intimate and solvent-separated forms, in solution have been studied for the allyl+/F- and allyl-/Li+ model systems. The electrostatic part ...
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(American Physical Society, 2018)Hybrid functionals, which mix a fraction of Hartree-Fock exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational materials science. Here, we assess the accuracy ...
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(2011)The adsorption of hydrophobically modified polyelectrolytes derived from poly(maleic anhydride-alt-styrene) (P(MA-alt-St)) containing in their side chain aryl-alkyl groups onto amino- or methyl-terminated silicon wafers ...
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(1994)In this work we study the Heisenberg XXZ antiferromagnetic model for spin S and dimension d in the presence of an external longitudinal magnetic field. First, we essay a variational approach which uses as trial function a ...
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(1992)Lifetimes of pyrene incorporated into large unilamellar vesicles of dipalmitoylphosphatidylcholine and dioctadecyldimethylammonium chloride increase when the temperature increases prior to the melting temperature of the ...
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(1991)We introduce an approximate analytic solution for the S=1/2 one-dimensional antiferromagnetic Heisenberg model with coupling between nearest- and next-nearest-neighbor spins. Closed-form expressions for the ground state, ...
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(1992)Partition constants for several aliphatic alcohols between water and micellar phases were determined using ultrafiltration and dialysis. Results indicated that the micellized concentrations of the long-chain alcohol followed ...
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(1988)Tests performed during long sampling periods with Nuclepore polycarbonate filters have shown that the collection efficiency for aerosols presents a strong time dependence. Significant amounts of electric charge measured ...
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(1995)The linear and nonlinear theory of circularly-polarized Alfvdn and ion-cyclotron waves in multicomponent plasmas is reviewed. It is shown that minor heavy- ion components play an important role in the dispersive properties ...
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(2009)The dispersion relation for circularly polarized electromagnetic waves propagating in the direction of an external magnetic field in a relativistic electron-positron plasma with arbitrary constant drift velocities is ...
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(1991)We reanalyze a recent paper by Kim et al. [Phys. Rev. B 38, 5716 (1988)] regarding the kinetics of hydrogen uptake by niobium surfaces. We show that the kinetic analysis performed by these authors is incorrect. © 1991 The ...
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(1972)Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and ...
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(1992)It is shown that in a current-carrying cylindrical plasma with a free boundary, resistivity and thermal conductivity can lead to large-scale steady convection. Convection can take place for any azimuthal wave number m, ...
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(American Physical Society, 2015)© 2015 American Physical Society.Multiferroic materials are mostly antiferromagnets, often containing incommensurate magnetic arrangements stemming from the magnetoelectric interaction. Using soft x-ray resonant magnetic ...