András Perczel, Ödön Farkas, Imre Jákli, Igor A. Topol, Imre G. Csizmadia Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 2003, v:24, n:9, pp:1026-1042 [Journal]
Toshimasa Ishida, George C. Schatz A local interpolation scheme using no derivatives in potential sampling: Application to O(1D) + H2 system. [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 2003, v:24, n:9, pp:1077-1086 [Journal]
Roger A. Klein Hydrogen bonding in diols and binary diol-water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevalu [Citation Graph (0, 0)][DBLP] Journal of Computational Chemistry, 2003, v:24, n:9, pp:1120-1131 [Journal]