(Q60211053)

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

21 January 2018

1 reference

The development of new exchange-correlation functionals

21 January 2018

1 reference

Development of New Exchange-Correlation Functionals. 2

21 January 2018

1 reference

The development of new exchange-correlation functionals: 3

21 January 2018

1 reference

Development and assessment of new exchange-correlation functionals

21 January 2018

1 reference

New generalized gradient approximation functionals

21 January 2018

1 reference

Energy expressions in density-functional theory using line integrals

21 January 2018

1 reference

The asymptotic exchange potential in Kohn–Sham theory

21 January 2018

1 reference

Exchange-correlation potential with correct asymptotic behavior

21 January 2018

1 reference

Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities

21 January 2018

1 reference

From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies

21 January 2018

1 reference

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

21 January 2018

1 reference

Exchange-correlation functionals from ab initio electron densities

21 January 2018

1 reference

Effective homogeneity of the exchange-correlation energy functional

21 January 2018

1 reference

Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series

21 January 2018

1 reference

An ab initio study of vibrational corrections to the electrical properties of the second-row hydrides

21 January 2018

1 reference

Nuclear shielding constants by density functional theory with gauge including atomic orbitals

21 January 2018

1 reference

Nickel tetracarbonyl, Ni(CO)4. I. Molecular structure by gaseous electron diffraction. II. Refinement of quadratic force field

21 January 2018

1 reference

Nickel carbonyl [Ni(CO)4] and iron carbonyl [Fe(CO)5]: molecular structures in the solid state

21 January 2018

1 reference

Time‐dependent Hartree–Fock second‐order molecular properties with a moderately sized basis set. I. The frequency dependence of the dipole polarizability

21 January 2018

1 reference

Note on Exchange Phenomena in the Thomas Atom

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

A Kohn–Sham study of CH4, C6H6, and O3 using functionals incorporating exact exchange

21 January 2018

1 reference