Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394522 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠Vibrational properties of adenine adsorbed on Au(1 0 0) were simulated. ⺠Different computational approaches were used to calculate the Hessian matrix. ⺠Differences between frequencies on three computational models are less than 30 cmâ1. ⺠Periodic boundary conditions lead to significant changes at low frequencies. ⺠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
Authors
Adrian Calborean, Luiza Buimaga-Iarinca,