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Journal of Computational Chemistry|December 5, 2006
Working tools for theoretical chemistry: Polanyi, eyring, and debates over the "semiempirical method"Mary Jo NyeJournal of Computational Chemistry|December 7, 2006
Diffuse functions in natural bond orbital analysisLionel Goodman, Ronald R SauersJournal of Computational Chemistry|July 7, 2007
Two-electron integral evaluation on the graphics processor unitKoji YasudaJournal of Computational Chemistry|August 1, 2007
Theoretical studies on four-membered ring compounds with NF2, ONO2, N3, and NO2 groupsXiao-Wei Fan, Xue-Hai JuJournal of Computational Chemistry|August 1, 2007
An insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM-molecular dynamics (MD) study on cytosine deaminaseToshiaki Matsubara, Michel Dupuis, Misako AidaJournal of Computational Chemistry|July 17, 2007
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbonsStijn Fias, Sofie Van Damme, Patrick BultinckJournal of Computational Chemistry|June 2, 2007
On the structure of the inverse kinematics map of a fragment of protein backboneR J Milgram, Guanfeng Liu, J C LatombeJournal of Computational Chemistry|June 5, 2007
New all-atom force field for molecular dynamics simulation of an AlPO(4)-34 molecular sieveMatej Praprotnik, Stanko Hocevar, Milan Hodoscek, et al.Journal of Computational Chemistry|May 2, 2007
WATGEN: an algorithm for modeling water networks at protein-protein interfacesHuynh-Hoa Bui, Alexandra J Schiewe, Ian S HaworthJournal of Computational Chemistry|May 2, 2007
Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-adenine-cytosine mispairs: an ab initio studyMarko Schreiber, Leticia GonzálezPageof 598