Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4)

por Hadi, Hamid, Louis, Hitler, Gber, Terkumbur E., Ogungbemiro, Festus O.
Publicado 2023

The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-C(3)N(4)) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an a...

por Nelson, Favour A., Louis, Hitler, Benjamin, Innocent, A. Timothy, Rawlings
Publicado 2023

Meta-Hybrid Density Functional Theory Prediction of the Reactivity, Stability, and IGM of Azepane, Oxepane, Thiepane, and Halogenated Cycloheptane

por Unimuke, Tomsmith O., Louis, Hitler, Eno, Ededet A., Agwamba, Ernest C., Adeyinka, Adedapo S.
Publicado 2022

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

por Maalaoui, Ahlem, Agwamba, Ernest C., Louis, Hitler, Mathias, Gideon E., Rzaigui, Mohamed, Akriche, Samah
Publicado 2023

Impact of Polythiophene ((C(4)H(4)S)(n); n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@...

por Agurokpon, Daniel C., Louis, Hitler, Benjamin, Innocent, Godfrey, Obinna C., Ghotekar, Suresh, Adeyinka, Adedapo S.
Publicado 2023

Gas-Phase Interaction of CO, CO(2), H(2)S, NH(3), NO, NO(2), and SO(2) with Zn(12)O(12) and Zn(24) Atomic Clusters

por Doust Mohammadi, Mohsen, Louis, Hitler, Chukwu, Udochukwu G., Bhowmick, Somnath, Rasaki, Michael E., Biskos, George
Publicado 2023

High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material

por Unimuke, Tomsmith O., Louis, Hitler, Ikenyirimba, Onyinye J., Mathias, Gideon E., Adeyinka, Adedapo S., Nasr, Chérif Ben
Publicado 2023

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al(12)N(12) nanostructures as sensors for flutamide anticancer drug

por Ejiofor, Emmanuel U., Ishebe, Joyce E., Benjamin, Innocent, Okon, Gideon A., Gber, Terkumbur E., Louis, Hitler
Publicado 2023

Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

por Louis, Hitler, Ikenyirimba, Onyinye J., Unimuke, Tomsmith O., Mathias, Gideon E., Gber, Terkumbur E., Adeyinka, Adedapo S.
Publicado 2022

Heteroatom (B, N, P, and S)-Doped Cyclodextrin as a Hydroxyurea (HU) Drug Nanocarrier: A Computational Approach

por Afahanam, Lucy E., Louis, Hitler, Benjamin, Innocent, Gber, Terkumbur E., Ikot, Immaculata J., Manicum, Amanda-Lee E.
Publicado 2023

Solar energy: A panacea for the electricity generation crisis in Nigeria

por Agbo, Emmanuel.P., Edet, Collins.O., Magu, Thomas.O., Njok, Armstrong.O., Ekpo, Chris.M., Louis, Hitler
Publicado 2021

Ti(3)C(2)T(x)-Modified PEDOT:PSS Hole-Transport Layer for Inverted Perovskite Solar Cells

por Ali, Israt, Faraz Ud Din, Muhammad, Cuzzupè, Daniele T., Fakharuddin, Azhar, Louis, Hitler, Nabi, Ghulam, Gu, Zhi-Gang
Publicado 2022

Probing the Reactions of Thiourea (CH(4)N(2)S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C(59)X)

por Louis, Hitler, Charlie, Destiny E., Amodu, Ismail O., Benjamin, Innocent, Gber, Terkumbur E., Agwamba, Ernest C., Adeyinka, Adedapo S.
Publicado 2022

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH(3), PH(3) and NH(3) gases

por Agwamba, Ernest C., Louis, Hitler, Olagoke, Praise O., Gber, Terkumbur E., Okon, Gideon A., Fidelis, Chidera F., Adeyinka, Adedapo S.
Publicado 2023

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H(2)S gas applications: intuition from computational study

por Benjamin, Innocent, Louis, Hitler, Ogungbemiro, Festus O., Agurokpon, Daniel C., Ekpong, Bassey O., Gber, Terkumbur E., Pembere, Anthony M. S.
Publicado 2023

Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

por Mujafarkani, N., Bassey, Victoria, Tokono, Jumbo J., Ahamed, A. Jafar, Benjamin, Innocent, Agurokpon, Daniel C., Waliya, Yohanna J., Louis, Hitler
Publicado 2023

Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study

por Enudi, Obieze C., Louis, Hitler, Edim, Moses M., Agwupuye, John A., Ekpen, Francis O., Bisong, Emmanuel A., Utsu, Patrick M.
Publicado 2021

Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach

por Matlou, Mabu L., Louis, Hitler, Charlie, Destiny E., Agwamba, Ernest C., Amodu, Ismail O., Tembu, Vuyelwa J., Manicum, Amanda-Lee E.
Publicado 2023

Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

por Akpe, Michael A., Okon, Gideon A., Louis, Hitler, Benjamin, Innocent, Akem, Martilda U., Brown, Onyebuenyi I., Adalikwu, Stephen A., Adeyinka, Adedapo S.
Publicado 2023

Yttrium- and zirconium-decorated Mg(12)O(12)–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH(2)N(2)) gas

por Gber, Terkumbur E., Louis, Hitler, Ngana, Obinna C., Amodu, Ismail O., Ekereke, Ernest E., Benjamin, Innocent, Adalikwu, Stephen A., Adeyinka, Adedapo
Publicado 2023