| 1 |
A CCSDT study of the effects of higher order correlation on spectroscopic constants. I. First row diatomic hydrides
Feller D, Sordo JA
Journal of Chemical Physics, 112(13), 5604, 2000 |
| 2 |
A first principles study of the acetylene-water interaction
Tzeli D, Mavridis A, Xantheas SS
Journal of Chemical Physics, 112(14), 6178, 2000 |
| 3 |
Theoretical investigation of the eight low-lying electronic states of the cis- and trans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2)
Sayos R, Valero R, Anglada JM, Gonzalez M
Journal of Chemical Physics, 112(15), 6608, 2000 |
| 4 |
How should we calculate transition state geometries for radical reactions? The effect of spin contamination on the prediction of geometries for open-shell saddle points
Chuang YY, Coitino EL, Truhlar DG
Journal of Physical Chemistry A, 104(3), 446, 2000 |
| 5 |
The free energies of reactions of chlorinated methanes with aqueous monovalent anions: Application of ab initio electronic structure theory
Bylaska EJ, Dixon DA, Felmy AR
Journal of Physical Chemistry A, 104(3), 610, 2000 |
| 6 |
A journey from generalized valence bond theory to the full CI complete basis set limit
Petersson GA, Frisch MJ
Journal of Physical Chemistry A, 104(11), 2183, 2000 |
| 7 |
Chemically accurate ab initio potential energy surfaces for the lowest (3)A ＇ and (3)A ＇＇ electronically adiabatic states of O(P-3)+H-2
Rogers S, Wang DS, Kuppermann A, Walch S
Journal of Physical Chemistry A, 104(11), 2308, 2000 |
| 8 |
The molecular structure and ionization potential of Si-2: The role of the excited states in the photoionization of Si-2
Dixon DA, Feller D, Peterson KA, Gole JL
Journal of Physical Chemistry A, 104(11), 2326, 2000 |
| 9 |
Computational chemistry and process design
Dixon DA, Feller D
Chemical Engineering Science, 54(13-14), 1929, 1999 |
| 10 |
Structures and binding enthalpies of M+ (H2O)(n) clusters, M=Cu, Ag, Au
Feller D, Glendening ED, de Jong WA
Journal of Chemical Physics, 110(3), 1475, 1999 |
