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Journal of Computational Chemistry|October 1, 2015
Low-energy structures of benzene clusters with a novel accurate potential surfaceM Bartolomei, F Pirani, J M C MarquesJournal of Computational Chemistry|August 11, 2015
Modeling exact exchange potential in spherically confined atomsSergei F VyboishchikovJournal of Computational Chemistry|September 28, 2015
Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?Krishnakanta Mondal, Arup Banerjee, Alessandro Fortunelli, et al.Journal of Computational Chemistry|August 27, 2015
Computational assessment of electron density in metallo-organic nickel pincer complexes for formation of PC bondsJoshua J Eller, Karen DowneyJournal of Computational Chemistry|October 8, 2015
Ab initio spectroscopic characterization of borane, BH, in its X1Σ+ electronic stateJacek KoputJournal of Computational Chemistry|October 14, 2015
DOX: A new computational protocol for accurate prediction of the protein-ligand binding structuresLi Rao, Bo Chi, Yanliang Ren, et al.Journal of Computational Chemistry|July 25, 2017
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic moleculesMaja Gruden, Ljubica Andjeklović, Akkarapattiakal Kuriappan Jissy, et al.Journal of Computational Chemistry|July 28, 2017
Dynamic covalent bond from first principles: Diarylbibenzofuranone structural, electronic, and oxidation studiesGabriel R Schleder, Adalberto Fazzio, Jeverson T ArantesJournal of Computational Chemistry|July 28, 2017
Comparing pairwise-additive and many-body generalized Born models for acid/base calculations and protein designFrancesco Villa, David Mignon, Savvas Polydorides, et al.Journal of Computational Chemistry|July 28, 2017
A Structural Model of Nitro-Porphyrin Dyes Based on Spectroscopy and Density Functional TheoryChristopher Farley, Amit Aggarwal, Sunaina Singh, et al.Pageof 594