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Blue‐shifting hydrogen bond in the benzene–benzene and benzene–naphthalene complexes
Journal of Computational Chemistry, 2006AbstractAb initiocomplete optimizations at MP2/6‐31++G** level have been performed in the T‐shaped geometry of the benzene–benzene and benzene–naphthalene complexes. To check the effect of the basis set superposition error (BSSE), optimizations have been done in the BSSE corrected and BSSE uncorrected potential energy surfaces.
Jose M, Hermida-Ramón, Ana M, Graña
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