(Q59465230)

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

1 reference

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

21 January 2018

1 reference

Canonical Configurational Interaction Procedure

21 January 2018

1 reference

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

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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

1 reference

Additional studies concerning the existence of "O3F2"

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Chemical Shielding Tensor of a Carbene

21 January 2018

1 reference

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

21 January 2018

1 reference