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Journal of Computational Chemistry|October 21, 2014
Computing pK(A) values of hexa-aqua transition metal complexesGegham Galstyan, Ernst-Walter KnappJournal of Computational Chemistry|November 4, 2014
Development and implementation of (Q)SAR modeling within the CHARMMing web-user interfaceIwona E Weidlich, Yuri Pevzner, Benjamin T Miller, et al.Journal of Computational Chemistry|November 5, 2014
Isolated pentagon rule violating endohedral metallofullerenes explained using the Hückel rule: a statistical mechanical study of the C84 Isomeric SetTimothy J Fuhrer, Angel M LambertJournal of Computational Chemistry|November 14, 2014
Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software libraryIlya A Kaliman, Lyudmila V SlipchenkoJournal of Computational Chemistry|November 18, 2014
Analytical second derivatives of the energy in MNDO methodsS Patchkovskii, W ThielJournal of Computational Chemistry|November 18, 2014
Finite-difference solution of the Poisson-Boltzmann equation: Complete elimination of self-energyZ Zhou, P Payne, M Vasquez, et al.Journal of Computational Chemistry|November 18, 2014
Basis sets for transition metals: Optimized outer p functionsM Couty, M B HallJournal of Computational Chemistry|November 14, 2014
Nature of the water/aromatic parallel alignment interactionsMariusz P Mitoraj, Goran V Janjić, Vesna B Medaković, et al.Journal of Computational Chemistry|November 26, 2013
Structural, spectroscopic aspects, and electronic properties of (TiO2)n clusters: a study based on the use of natural algorithms in association with quantum chemical methodsSoumya Ganguly Neogi, Pinaki ChaudhuryJournal of Computational Chemistry|November 20, 2014
Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluorideAndrii Shyichuk, Marcin Runowski, Stefan Lis, et al.Pageof 598