| 1 |
Crystal and molecular structures of trifluoroacrylonitrile, F2C=CF-CN, and trifluorovinyl isocyanide, F2C=CF-NC, by low-temperature X-ray crystallography and ab initio calculations
Buschmann J, Kleinhenz S, Lentz D, Luger P, Madappat KV, Preugschat D, Thrasher JS
Inorganic Chemistry, 39(13), 2807, 2000 |
| 2 |
The use of locally dense basis sets in the calculation of indirect nuclear spin-spin coupling constants: The vicinal coupling constants in H3C-CH2X (X=H, F, Cl, Br, I)
Provasi PF, Aucar GA, Sauer SPA
Journal of Chemical Physics, 112(14), 6201, 2000 |
| 3 |
Coupled-cluster studies of the hyperfine splitting constants of the thioformyl radical
Petraco NDK, Wesolowski SS, Leininger ML, Schaefer HF
Journal of Chemical Physics, 112(14), 6245, 2000 |
| 4 |
Raman and infrared spectra, conformational stability, barriers to internal rotation, normal coordinate analysis, vibrational assignment, and ab initio calculations of 3,3-difluoropropene
Durig JR, Yu ZH, Guirgis GA
Journal of Physical Chemistry A, 104(4), 741, 2000 |
| 5 |
Initio investigation of XCH2CH2 and XCHCH3 radicals (X = F, Cl, Br)
Zheng XM, Phillips DL
Journal of Physical Chemistry A, 104(5), 1030, 2000 |
| 6 |
Intra- and intermolecular pi-type hydrogen bonding in aryl alcohols: UV and IR-UV ion dip spectroscopy
Mons M, Robertson EG, Simons JP
Journal of Physical Chemistry A, 104(7), 1430, 2000 |
| 7 |
Ab initio characterization of the HCOx (x = -1, 0, +1) species: Structures, vibrational frequencies, CH pond dissociation energies, and HCO ionization potential and electron affinity
van Mourik T, Dunning TH, Peterson KA
Journal of Physical Chemistry A, 104(11), 2287, 2000 |
| 8 |
Molecular modeling of energetic materials: The parameterization and validation of nitrate esters in the COMPASS force field
Bunte SW, Sun H
Journal of Physical Chemistry B, 104(11), 2477, 2000 |
| 9 |
Theoretical studies of NMR chemical shifts and vibrational frequencies in lambda(3)-phosphaalkynes P C-R
Hubler K, Schwerdtfeger P
Inorganic Chemistry, 38(1), 157, 1999 |
| 10 |
Cyclopropane center dot center dot center dot sulfur dioxide and ethylene center dot center dot center dot sulfur dioxide van der Waals complexes: A theoretical study
Rayon VM, Sordo JA
Journal of Chemical Physics, 110(1), 377, 1999 |
