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Journal of Molecular Graphics & Modelling|July 3, 2023
Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO<sub>2</sub> trappingHitler Louis, Kelechi Chukwuemeka, Ernest C Agwamba, et al.ACS Omega|November 29, 2023
Impact of Polythiophene ((C<sub>4</sub>H<sub>4</sub>S)<i></i>; <i>n</i> = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational StudyDaniel C Agurokpon, Hitler Louis, Innocent Benjamin, et al.ACS Omega|June 16, 2023
Gas-Phase Interaction of CO, CO<sub>2</sub>, H<sub>2</sub>S, NH<sub>3</sub>, NO, NO<sub>2</sub>, and SO<sub>2</sub> with Zn<sub>12</sub>O<sub>12</sub> and Zn<sub>24</sub> Atomic ClustersMohsen Doust Mohammadi, Hitler Louis, Udochukwu G Chukwu, et al.Heliyon|October 23, 2023
Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al<sub>12</sub>N<sub>12</sub> nanostructures as sensors for flutamide anticancer drugEmmanuel U Ejiofor, Joyce E Ishebe, Innocent Benjamin, et al.The Journal of Physical Chemistry. B|July 5, 2022
Metal-Doped Al<sub>12</sub>N<sub>12</sub>X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles ComputationHitler Louis, Gideon E Mathias, Onyinye J Ikenyirimba, et al.Journal of Molecular Modeling|October 17, 2023
Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)<sub>3</sub>GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculationsR Rameshbabu Priyadharsan, Rawlings A Timothy, Jisha Mary Thomas, et al.Journal of Molecular Modeling|July 5, 2023
First-principle study of Cu-, Ag-, and Au-decorated Si-doped carbon quantum dots (Si@CQD) for CO<sub>2</sub> gas sensing efficaciesGideon A Okon, Hitler Louis, Ededet A Eno, et al.Journal of Biomolecular Structure & Dynamics|March 19, 2024
Enhanced sensing of bacteria biomarkers by ZnO and graphene oxide decorated PEDOT filmVictor Malachy Udowo, Tomsmith O Unimuke, Hitler Louis, et al.Journal of Molecular Modeling|July 7, 2023
Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based MaterialsMohsen Doust Mohammadi, Faheem Abbas, Muhammad Arshad, et al.Scientific Reports|July 5, 2023
High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid materialTomsmith O Unimuke, Hitler Louis, Onyinye J Ikenyirimba, et al.Pageof 8