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Journal of Computational Chemistry|September 19, 2006
Analysis of the segmented contraction of basis functions using density matrix theoryRogério Custodio, André Severo Pereira Gomes, Fabrício Ronil Sensato, et al.Journal of Computational Chemistry|May 11, 2006
Definition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulationPablo Echenique, J L AlonsoJournal of Computational Chemistry|April 28, 2006
Ab initio potential energy surface and predicted microwave spectra for Ar--OCS dimer and structures of Arn--OCS (n = 2-14) clustersHua Zhu, Yong Guo, Ying Xue, et al.Journal of Computational Chemistry|March 22, 2006
Linear-scaling molecular orbital calculations for the pKa values of ionizable residues in proteinsKazuki Ohno, Minoru SakuraiJournal of Computational Chemistry|January 27, 2007
On the molecular electron structure of three phosphinine-containing macrocyclesV R Ferro, R López, S Omar, et al.Journal of Computational Chemistry|November 30, 2007
The hardness kernel as the basis for global and local reactivity indicesMiquel Torrent-Sucarrat, Pedro Salvador, Miquel Solà, et al.Journal of Computational Chemistry|March 10, 2006
Stereospecific assignments of protein NMR resonances based on the tertiary structure and 2D/3D NOE dataPrimoz Pristovsek, Lorella FranzoniJournal of Computational Chemistry|March 25, 2006
Starting SCF calculations by superposition of atomic densitiesJ H Van Lenthe, R Zwaans, H J J Van Dam, et al.Journal of Computational Chemistry|March 17, 2006
Computational study of ground-state chiral induction in small peptides: comparison of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinationsYu Zhou, Chris Oostenbrink, Aldo Jongejan, et al.Journal of Computational Chemistry|December 12, 2007
Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theoryWoo Youn Kim, Kwang S KimPageof 593