Article ID Journal Published Year Pages File Type
5394522 Computational and Theoretical Chemistry 2012 7 Pages PDF
Abstract
► Vibrational properties of adenine adsorbed on Au(1 0 0) were simulated. ► Different computational approaches were used to calculate the Hessian matrix. ► Differences between frequencies on three computational models are less than 30 cm−1. ► Periodic boundary conditions lead to significant changes at low frequencies. ► The point-like defect on the surface leads to important modification at low frequencies.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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