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Journal of Computational Chemistry|October 7, 2011
Molecular basis of calcium binding by polyguluronate chains. Revising the egg-box modelWojciech PlazinskiJournal of Computational Chemistry|September 22, 2011
Improving protein structural class prediction using novel combined sequence information and predicted secondary structural featuresQi Dai, Li Wu, Lihua LiJournal of Computational Chemistry|July 28, 2011
Reconsideration on hydrogen bond strengthening or cleavage of photoexcited coumarin 102 in aqueous solvent: a DFT/TDDFT studyChuang Miao, Ying ShiJournal of Computational Chemistry|November 3, 2011
SPINE X: improving protein secondary structure prediction by multistep learning coupled with prediction of solvent accessible surface area and backbone torsion anglesEshel Faraggi, Tuo Zhang, Yuedong Yang, et al.Journal of Computational Chemistry|November 2, 2011
MATCH: an atom-typing toolset for molecular mechanics force fieldsJoseph D Yesselman, Daniel J Price, Jennifer L Knight, et al.Journal of Computational Chemistry|November 2, 2011
Theoretical investigation on redox-switchable second-order nonlinear optical responses of push-pull Cp*CoEt2C2B4H3-expanded (metallo)porphyrinsNana Ma, Chunguang Liu, Yongqing Qiu, et al.Journal of Computational Chemistry|September 29, 2011
Fast and accurate computation schemes for evaluating vibrational entropy of proteinsBeisi Xu, Hujun Shen, Xiao Zhu, et al.Journal of Computational Chemistry|September 29, 2011
Interactions between free radicals and a graphene fragment: physical versus chemical bonding, charge transfer, and deformationFengting T Wang, Lei Chen, Chuanjin J Tian, et al.Journal of Computational Chemistry|September 29, 2011
A theoretical study of CO adsorption on gold by Hückel theory and density functional theory calculationsKeju Sun, Masanori Kohyama, Shingo Tanaka, et al.Journal of Computational Chemistry|September 29, 2011
An efficient parallel algorithm for the calculation of unrestricted canonical MP2 energiesJon Baker, Krzysztof WolinskiPageof 598