Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory (Q59465230)

Generalized Gradient Approximation Made Simple

21 January 2018

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Self-interaction correction to density-functional approximations for many-electron systems

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems

21 January 2018

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Self-consistent calculations of atomic properties using self-interaction-free exchange-only Kohn-Sham potentials

21 January 2018

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Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory

21 January 2018

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Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory

21 January 2018

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Transition-metal oxides in the self-interaction-corrected density-functional formalism

21 January 2018

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Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

21 January 2018

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Application of the self-interaction correction to transition-metal oxides

21 January 2018

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Self-interaction corrected, local spin density description of the gamma --> alpha transition in Ce

21 January 2018

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Electronic structure of cerium in the self-interaction-corrected local-spin-density approximation

21 January 2018

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Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

21 January 2018

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Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

21 January 2018

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Canonical Configurational Interaction Procedure

21 January 2018

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

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Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

21 January 2018

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Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory

21 January 2018

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Additional studies concerning the existence of "O3F2"

21 January 2018

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Effect of Electronegativity and Magnetic Anisotropy of Substituents on C13and H1Chemical Shifts in CH3X and CH3CH2X Compounds

21 January 2018

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A comparison of the experimental and ab initio values of the 17O NMR chemical shifts in the carbonyl group

21 January 2018

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Chemical Shielding Tensor of a Carbene

21 January 2018

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A13C-NMR and IR study of isocyanides and some of their complexes

21 January 2018

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