José G Solano Canchaya

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We present a molecular dynamics (MD) study on the structure of self-assembled monolayers (SAMs) of alkylthiolates on various metal surfaces, with especial attention to Au(111) and Ag(111). Variations in the structure of these SAMs as a function of temperature and alkyl-chain length are systematically investigated. The MD simulations are performed by using a(More)
A new Bayesian method was recently introduced for developing coarse-grain (CG) force fields for molecular dynamics. The CG models designed for dissipative particle dynamics (DPD) are optimized based on trajectory matching. Here we extend this method to improve transferability across thermodynamic conditions. We demonstrate the capability of the method by(More)
We introduce a new bottom-up method for the optimization of dissipative coarse-grain models. The method is based on Bayesian optimization of the likelihood to reproduce a coarse-grained reference trajectory obtained from analysis of a higher resolution molecular dynamics trajectory. This new method is related to force matching techniques, but using the(More)
We compare the stability of various structures of high coverage self-assembled monolayers (SAMs) of short alkylthiolates, S(CH(2))(n-1)CH(3) (= C(n)), on Ag(111) and Au(111). We employ: (i) the ab initio thermodynamics approach based on density functional theory (DFT) calculations, to compare the stability of SAMs of C(1) (with coverages Θ = 3/7 and 1/3) on(More)
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