| 1 |
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 |
| 2 |
Structures of furanosides: A study of the conformational space of methyl alpha-D-lyxofuranoside by density functional methods
Evdokimov AG, Martin JML, Kalb AJ
Journal of Physical Chemistry A, 104(22), 5291, 2000 |
| 3 |
Structures of furanosides: Density functional calculations and high-resolution X-ray and neutron diffraction crystal structures
Evdokimov AG, Kalb AJ, Koetzle TF, Klooster WT, Martin JML
Journal of Physical Chemistry A, 103(6), 744, 1999 |
| 4 |
Assessment of density functional methods for the calculation of ionization potentials of unsaturated molecules
Joanteguy S, Pfister-Guillouzo G, Chermette H
Journal of Physical Chemistry A, 103(18), 3505, 1999 |
| 5 |
Theoretical study of CnP, CnP+, CnP- (n=1-7) clusters
Pascoli G, Lavendy H
Journal of Physical Chemistry A, 103(18), 3518, 1999 |
| 6 |
The structure of hexabenzobiphenylene and the problem of overcrowded "D-3h" polycyclic aromatic compounds
Barnett L, Ho DM, Baldridge KK, Pascal RA
Journal of the American Chemical Society, 121(4), 727, 1999 |
| 7 |
A challenge for density functionals : Self-interaction error increases for systems with a noninteger number of electrons
Zhang YK, Yang WT
Journal of Chemical Physics, 109(7), 2604, 1998 |
| 8 |
Density functionals from the extended G2 test set : Second-order gradient corrections
Schmider HL, Becke AD
Journal of Chemical Physics, 109(19), 8188, 1998 |
| 9 |
Generalized adiabatic connection in density functional theory
Yang WT
Journal of Chemical Physics, 109(23), 10107, 1998 |
| 10 |
Theoretical study of the mechanism of zeolite-catalyzed isomerization reactions of linear butenes
Boronat M, Viruela P, Corma A
Journal of Physical Chemistry A, 102(6), 982, 1998 |
