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Journal of Molecular Modeling|January 9, 2017
Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targetsEduardo Habib Bechelane Maia, Vinícius Alves Campos, Bianca Dos Reis Santos, et al.Journal of Molecular Modeling|December 31, 2016
How do halogen bonds (S-O⋯I, N-O⋯I and C-O⋯I) and halogen-halogen contacts (C-I⋯I-C, C-F⋯F-C) subsist in crystal structures? A quantum chemical insightB Vijaya Pandiyan, P Deepa, P KolandaivelJournal of Molecular Modeling|December 31, 2016
DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharinNursel Acar, Cenk Selçuki, Emine CoşkunJournal of Molecular Modeling|April 17, 2014
Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic studyAna E Torres, Patricia Guadarrama, Serguei FomineJournal of Molecular Modeling|April 18, 2014
Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent modelsAnne-Marie Kelterer, Georg Uray, Walter M F FabianJournal of Molecular Modeling|April 3, 2014
Theoretical studies on benzo[1,2,4]triazine-based high-energy materialsHari Ji Singh, Manish Kumar Upadhyay, Soumitra Kumar SenguptaJournal of Molecular Modeling|April 4, 2014
Molecular dynamics investigation of Helicobacter pylori chemotactic protein CheY1 and two mutantsAhmet Yildirim, Mustafa Tekpinar, Tsjerk A WassenaarJournal of Molecular Modeling|April 8, 2014
DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxalChristian Solís-Calero, Joaquín Ortega-Castro, Alfonso Hernández-Laguna, et al.Journal of Molecular Modeling|April 9, 2014
Computational studies on the energetic properties of polynitroxanthinesMei Li, Hang Xu, Fengmin WuJournal of Molecular Modeling|April 10, 2014
Electronic polarization stabilizes tertiary structure prediction of HP-36Li L Duan, Tong Zhu, Qing G Zhang, et al.Pageof 699