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Journal of Computational Chemistry|April 15, 2003
Structures and energies of D-galactose and galabiose conformers as calculated by ab initio and semiempirical methodsMajda Rahal-Sekkal, Nezha Sekkal, Dirk C Kleb, et al.Journal of Computational Chemistry|May 22, 2003
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 theoryAndrás Perczel, Odön Farkas, Imre Jákli, et al.Journal of Computational Chemistry|February 21, 2003
Comparison of electron density properties in frozen and relaxed electronic distributionsIbon Alkorta, Jose Elguero, Enrique Espinosa, et al.Journal of Computational Chemistry|February 21, 2003
Hirshfeld partitioning of the electron density: atomic dipoles and their relation with functional group propertiesF De Proft, R Vivas-Reyes, A Peeters, et al.Journal of Computational Chemistry|February 21, 2003
Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approachK Babu, Shridhar R GadreJournal of Computational Chemistry|January 28, 2003
An ab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimerJinshan Li, Feng Zhao, Fuqian JingJournal of Computational Chemistry|December 17, 2002
Motifs in nucleic acids: molecular mechanics restraints for base pairing and base stackingStephen C Harvey, Chunlin Wang, Stephane Teletchea, et al.Journal of Computational Chemistry|December 17, 2002
Using PC clusters to evaluate the transferability of molecular mechanics force fields for proteinsAsim Okur, Bentley Strockbine, Viktor Hornak, et al.Journal of Computational Chemistry|December 17, 2002
Transferability of fragmental contributions to the octanol/water partition coefficient: an NDDO-based MST studyC Curutchet, A Salichs, X Barril, et al.Journal of Computational Chemistry|October 9, 2002
Analysis of the intermolecular interaction between CH(3)OCH(3), CF(3)OCH(3), CF(3)OCF(3), and CH(4): high level ab initio calculationsShingo Urata, Seiji Tsuzuki, Masuhiro Mikami, et al.Pageof 598