| 1 |
Orbital order switching in molecular calculations using GGA functionals: Qualitative errors in materials modeling for electrochemical power sources and how to fix them
Sk MA, Chen YQ, Manzhos S
Chemical Physics Letters, 659, 270, 2016 |
| 2 |
Deduction of a three-phase model for the (root 3 x root 3)R30 degrees-Cu2Si/Cu(111) surface alloy
Shuttleworth IG
Applied Surface Science, 256(3), 636, 2009 |
| 3 |
Theoretical investigation of electronic structure of PbSxTe1-x and PbSexTe1-x alloys
Zaoui A, Kacimi S, Zaoui M, Bouhafs B
Materials Chemistry and Physics, 114(2-3), 650, 2009 |
| 4 |
The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional
Adamo C, Ernzerhof M, Scuseria GE
Journal of Chemical Physics, 112(6), 2643, 2000 |
| 5 |
The slowly-varying noninteracting electron gas in terms of its kinetic energy density
Ernzerhof M, Scuseria GE
Journal of Chemical Physics, 112(12), 5270, 2000 |
| 6 |
An exchange functional for accurate virtual orbital energies
Manby FR, Knowles PJ
Journal of Chemical Physics, 112(16), 7002, 2000 |
| 7 |
An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density
Grafenstein J, Hjerpe AM, Kraka E, Cremer D
Journal of Physical Chemistry A, 104(8), 1748, 2000 |
| 8 |
Structure and properties of NaCl and the Suzuki phase Na6CdCl8
Chall M, Winkler B, Blaha P, Schwarz K
Journal of Physical Chemistry B, 104(6), 1191, 2000 |
| 9 |
Fe(N-2)(n) (n=1-5): Structure, bonding, and vibrations from density functional theory
Duarte HA, Salahub DR, Haslett T, Moskovits M
Inorganic Chemistry, 38(17), 3895, 1999 |
| 10 |
A first-principles potential energy surface for Eley-Rideal reaction dynamics of H atoms on Cu(111)
Persson M, Stromquist J, Bengtsson L, Jackson B, Shalashilin DV, Hammer B
Journal of Chemical Physics, 110(4), 2240, 1999 |
