Vogiatzis, Konstantinos D. (author), Polynski, Mikhail V. (author), Kirkland, Justin K. (author), Townsend, Jacob (author), Hashemi, A. (author), Liu, C. (author), Pidko, E.A. (author) Computational chemistry provides a versatile toolbox for studying mechanistic details of catalytic reactions and holds promise to deliver practical strategies to enable the rational in silico catalyst design. The versatile reactivity and nontrivial electronic structure effects, common for systems based on 3d transition metals, introduce...
journal article 2018
