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Journal of Computational Chemistry|October 8, 2003
Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LFJean-Philip Piquemal, Ben Williams-Hubbard, Natalie Fey, et al.Journal of Computational Chemistry|October 8, 2003
Intraprotein electrostatics derived from first principles: divide-and-conquer approaches for QM/MM calculationsPablo A Molina, Hui Li, Jan H JensenJournal of Computational Chemistry|October 8, 2003
Ab initio quality properties for macromolecules using the ADMA approachThomas E Exner, Paul G MezeyJournal of Computational Chemistry|October 30, 2007
Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionalsDenis Jacquemin, Eric A Perpéte, Ilaria Ciofini, et al.Journal of Computational Chemistry|October 30, 2007
Determination of spin-orbit coupling contributions in the framework of density functional theorySandro Chiodo, Nino RussoJournal of Computational Chemistry|October 30, 2007
Improved efficiency of focal point conformational analysis with truncated correlation consistent basis setsKalju Kahn, Iiris KahnJournal of Computational Chemistry|October 30, 2007
Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptideHaydée Valdés, Vojtech Klusák, Michal Pitonák, et al.Journal of Computational Chemistry|October 30, 2007
Toward robust QSPR models: Synergistic utilization of robust regression and variable eliminationRainer Grohmann, Torsten SchindlerJournal of Computational Chemistry|June 15, 2007
Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio studyMilan Oncák, Martin SrnecJournal of Computational Chemistry|June 16, 2007
On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A reviewMarkus Christen, Wilfred F van GunsterenPageof 598