Publications with the keyword "trajectory calculations"

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G. Seminara, I. Peludhero, W. Dong, A. Martínez, and H. Busnengo
Molecular Dynamics Study of Molecular and Dissociative Adsorption Using System-Specific Force Fields Based on Ab Initio Calculations: CO/Cu(110) and CH 4/ Pt(110)
Topics in Catalysis (cited By 0), 62(1216), 1044-1052, 2019
calculations chemisorption copper compounds dissociation molecular dynamics platinum compounds reaction kinetics surface reactions ab initio calculations molecular dissociative adsorption quasiclassical trajectories reactive force field selected examples sticking probability system specific trajectory calculations density functional theory