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Journal of Computational Chemistry|August 20, 2003
A partition function algorithm for nucleic acid secondary structure including pseudoknotsRobert M Dirks, Niles A PierceJournal of Computational Chemistry|August 20, 2003
Network visualization system for computational chemistryMikhail Kozhin, Ilya Yanov, Jerzy LeszczynskiJournal of Computational Chemistry|December 4, 2003
Characterization of dynamics and reactivities of solvated ions by ab initio simulationsThomas S Hofer, Hung T Tran, Christian F Schwenk, et al.Journal of Computational Chemistry|December 4, 2003
A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C2H5O-->CH2O + CH3Yue Zhang, Shaowen Zhang, Qian Shu LiJournal of Computational Chemistry|December 4, 2003
Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2'-azido-2'-deoxyribonucleoside 5'-diphosphatesSusana Pereira, Pedro Alexandrino Fernandes, Maria João RamosJournal of Computational Chemistry|November 25, 2003
Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymersLuc Claes, Jean-Pierre François, Michael S DeleuzeJournal of Computational Chemistry|November 25, 2003
Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: comparison of semiempirical, ab initio, and density functional resultsJuha Linnanto, Jouko Korppi-TommolaJournal of Computational Chemistry|September 30, 2003
Chemical structures from the analysis of domain-averaged Fermi holes: multiple metal-metal bonding in transition metal compoundsRobert Ponec, Gleb Yuzhakov, Ramon Carbó-DorcaJournal of Computational Chemistry|September 30, 2003
Conformational properties of penicillins: quantum chemical calculations and molecular dynamics simulations of benzylpenicillinNatalia Díaz, Dimas Suárez, Tomás L SordoJournal of Computational Chemistry|September 30, 2003
New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid basesFilip Ryjácek, Tomás Kubar, Pavel HobzaPageof 598