| Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives H Louis, IB Onyebuenyi, JO Odey, AT Igbalagh, MJT Mbonu, EA Eno, ... RSC advances 11 (45), 28433-28446, 2021 | 45 | 2021 |
| Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning FS Wanyonyi, TT Fidelis, GK Mutua, F Orata, AMS Pembere Computational Materials Science 195, 110519, 2021 | 22 | 2021 |
| Jones oxidation of glycerol catalysed by small gold clusters AM Pembere, Z Luo Physical Chemistry Chemical Physics 19 (9), 6620-6625, 2017 | 19 | 2017 |
| Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: insight from DFT calculations and MD simulation RA Timothy, H Louis, EA Adindu, TE Gber, EC Agwamba, OE Offiong, ... Journal of Molecular Liquids 390, 122950, 2023 | 18 | 2023 |
| A hexagonal Ni 6 cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde AMS Pembere, C Cui, R Anumula, H Wu, P An, T Liang, Z Luo Physical Chemistry Chemical Physics 21 (32), 17933-17938, 2019 | 18 | 2019 |
| Small gold clusters catalyzing the conversion of glycerol to epichlorohydrin AM Pembere, M Yang, Z Luo Physical Chemistry Chemical Physics 19 (38), 25840-25845, 2017 | 16 | 2017 |
| Small gold clusters catalyzing oxidant-free dehydrogenation of glycerol initiated by methene hydrogen atom transfer AMS Pembere, C Cui, H Wu, Z Luo Chinese Chemical Letters 30 (5), 1000-1004, 2019 | 15 | 2019 |
| How partial atomic charges and bonding orbitals affect the reactivity of aluminum clusters with water? AMS Pembere, X Liu, W Ding, Z Luo The Journal of Physical Chemistry A 122 (12), 3107-3114, 2018 | 15 | 2018 |
| Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling N Alwadai, ZM Elqahtani, SUD Khan, AMS Pembere, A Badshah, ... Journal of Physical Organic Chemistry 35 (8), e4388, 2022 | 14 | 2022 |
| Computational screening of zeolites for the adsorption of selected pharmaceutical pollutants FS Wanyonyi, A Pembere, GK Mutua, F Orata, H Louis SN Applied Sciences 2, 1-9, 2020 | 12 | 2020 |
| Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@ QD) nanostructured as sensors for SO2 trapping H Louis, K Chukwuemeka, EC Agwamba, HY Abdullah, AMS Pembere Journal of Molecular Graphics and Modelling 124, 108551, 2023 | 11 | 2023 |
| The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar … KM Katubi, AMS Pembere, MY Mehboob, MS Al‐Buriahi International Journal of Quantum Chemistry 122 (23), e26998, 2022 | 11 | 2022 |
| Towards estimation and mechanism of Co2 adsorption on zeolite adsorbents using molecular simulations and machine learning FO Okello, TT Fidelis, J Agumba, T Manda, L Ochilo, A Mahmood, ... Materials Today Communications 36, 106594, 2023 | 9 | 2023 |
| Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus … A Imojara, JE Ishegbe, H Abdullah, HO Edet, TE Gber, MBA Eba, ... Chemical Physics Impact 7, 100348, 2023 | 7 | 2023 |
| Simulation guided prediction of zeolites for the sorption of selected anions from water: Machine learning predictors for enhanced loading FS Wanyonyi, TT Fidelis, H Louis, GK Mutua, F Orata, L Rhyman, ... Journal of Molecular Liquids 355, 118913, 2022 | 7 | 2022 |
| Guerbet coupling of methanol catalysed by titanium clusters AMS Pembere, H Wu, P An, D Magero, H Louis, Z Luo Chemical Physics Letters 802, 139719, 2022 | 5 | 2022 |
| Theoretical investigation of the structural, optoelectronic, and the application of waste graphene oxide/polymer nanocomposite as a photosensitizer AU Agobi, H Louis, AJ Ekpunobi, TO Unimuke, AI Ikeuba, AMS Pembere, ... Materials Research Express 9 (6), 065301, 2022 | 5 | 2022 |
| Search of electron-rich and electron-deficient building blocks through data mining and library generation for the designing of polymers for organic solar cells S Naeem, T Mubashir, MH Tahir, J Najeeb, AZ Dewidar, HO El-ansary, ... Journal of Photochemistry and Photobiology A: Chemistry 448, 115348, 2024 | 3 | 2024 |
| Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@ g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from computational … MO Odey, GA Okon, AG Al-Sehemi, EA Adindu, YN Kavil, EC Agwamba, ... Journal of Organometallic Chemistry 1002, 122923, 2023 | 3 | 2023 |
| Understanding the Electronic Interactions, Vertical Excitation Analysis, and the Photovoltaic Properties of 5-(2-ethylhexyl)-1, 3-di (furan-2-yl)-4H-thieno [3, 4-c] pyrrole-4 … OC Enudi, H Louis, GJ Ogunwale, MT Kadiri, PM Okibe, IA Adejoro, ... | 3 | 2021 |
