Douglas J. Doren

TL;DR: In this article, the authors used feed-forward neural networks to model global properties of potential energy surfaces from information available at a limited number of configurations, and several fits are made to data derived from an empirical potential model of CO adsorbed on Ni(111).

TL;DR: In this article, the authors investigated the adsorption of water on the Si(100)-(2×1) surface using density functional theory and cluster models of the surface and analyzed the orbital and electrostatic interactions that determine the adsorbate and transition state geometries.

TL;DR: The ReaxFF potential developed in this work provides an accurate description of proton transfer in glycine and thus provides a useful methodology for simulating protonTransfer reactions in organic molecules in the aqueous environment.

TL;DR: In this article, Nd3+-doped TiO2 nanoparticles were synthesized by chemical vapor deposition in order to tailor the band gap of the nanoparticles, which was measured by ultraviolet-visible light absorption experiments.

TL;DR: The ReaxFF reactive force field framework is extended to Cu/O/H interactions and it is believed that this force field provides a computationally convenient method for studying the solution and surface chemistry of metal cations and metal oxides and, as such, has applications for studying protein/metal cation complexes, pH-dependent crystal growth/dissolution, and surface catalysis.