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Journal of Molecular Modeling|September 25, 2017
Discovering protein-ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsetsMiguel O MitchellJournal of Molecular Modeling|September 27, 2017
Carbon dioxide capture by planar (AlN)n clusters (n=3-5)Chen Guo, Chong WangJournal of Molecular Modeling|September 28, 2017
An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytesHasnain Sajid, Tariq Mahmood, Khurshid AyubJournal of Molecular Modeling|September 28, 2017
N⁻₃ azide anion confined inside finite-size carbon nanotubesStefano Battaglia, Stefano Evangelisti, Noelia Faginas-Lago, et al.Journal of Molecular Modeling|September 28, 2017
Calculating the geometry and Raman spectrum of physiological bis(L-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systemsJasmina Sabolović, Michael Ramek, Marijana MarkovićJournal of Molecular Modeling|September 28, 2017
DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy centerJesús Ramírez Solano, Alejandro Trejo Baños, Álvaro Miranda Durán, et al.Journal of Molecular Modeling|September 16, 2017
The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation studyHuanjie Wang, Fancui MengJournal of Molecular Modeling|June 26, 2016
Effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfacesZhengyang Gao, Weijie YangJournal of Molecular Modeling|July 8, 2016
Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitutionJianzhong Fan, Xin Wang, Lili Lin, et al.Journal of Molecular Modeling|July 8, 2016
Van der Waals molecular interactions in the organic functionalization of graphane, silicane, and germanane with alkene and alkyne molecules: a DFT-D2 studyPamela Rubio-Pereda, Noboru TakeuchiPageof 695