Krys E. A. Batista

Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+<i>U</i> of 42 Metal Systems

Maurício J. Piotrowski, Crina G. Ungureanu, Polina Tereshchuk et al. · The Journal of Physical Chemistry C · 2016 · 96 citations

Natural Sciences, Chemistry, Physics +15

CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation

Rairisson V. de Amorim, Krys E. A. Batista, Gláucio R. Nagurniak et al. · Dalton Transactions · 2020 · 42 citations

Natural Sciences, Chemistry, Materials Science +17

<i>Ab Initio</i> Insights into the Formation Mechanisms of 55-Atom Pt-Based Core–Shell Nanoalloys

Paulo C. D. Mendes, Stella G. Justo, Johnatan Mucelini et al. · The Journal of Physical Chemistry C · 2019 · 35 citations

Natural Sciences, Materials Science, Physics +17

<i>Ab Initio</i> Investigation of CO₂ Adsorption on 13-Atom 4d Clusters

Krys E. A. Batista, Vivianne K. Ocampo‐Restrepo, Marinalva Dias Soares et al. · Journal of Chemical Information and Modeling · 2020 · 28 citations · Full text

Natural Sciences, Chemistry, Physics +17

Ab Initio Investigation of the Role of Atomic Radius in the Structural Formation of Pt_<i>n</i>TM_{55–<i>n</i>} (TM = Y, Zr, Nb, Mo, and Tc) Nanoclusters

Krys E. A. Batista, Juarez L. F. Da Silva, Maurício J. Piotrowski · The Journal of Physical Chemistry C · 2018 · 23 citations · Full text

Natural Sciences, Materials Science, Physics +17