P
Patrick M. Utsu
Researcher at University of Calabar
Publications - 7
Citations - 77
Patrick M. Utsu is an academic researcher from University of Calabar. The author has contributed to research in topics: Natural bond orbital & Density functional theory. The author has an hindex of 1, co-authored 4 publications receiving 13 citations.
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Journal ArticleDOI
Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study
Emmanuel A. Bisong,Hitler Louis,Tomsmith O. Unimuke,Joseph O. Odey,Emmanuel I. Ubana,Moses M. Edim,Fidelis Timothy Tizhe,John A. Agwupuye,Patrick M. Utsu +8 more
TL;DR: In this article, the vibration and interaction of p-xylene and effect of three elements (fluorine, chlorine and bromine) of the halogen family substitution on it has been explained extensively using theoretical approach.
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Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor.
John A. Agwupuye,Peter A. Neji,Hitler Louis,Joseph O. Odey,Tomsmith O. Unimuke,Emmanuel A. Bisiong,Ededet A. Eno,Patrick M. Utsu,Tabe N. Ntui +8 more
TL;DR: In this paper, the geometry, frontier molecular orbitals (FMOs), vibrational, NBO analysis, and molecular docking simulations of aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) emodin (EMO), alternariol (AOH), alternateariol monoethyl ether (AMME), and tenuazonic acid (TeA) mycotoxins have been extensively theoretically studied and discussed based on quantum density functional theory calculations using Gaussian 16
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Experimental and density functional theory studies on the adsorption behavior of selected gas molecules on Mg(II) coordination polymer constructed with 1,3,5-benzenetricarboxylates
Esther Edison Ekpenyong,Hitler Louis,Chinyere A. Anyama,Joseph O. Ogar,Joseph O. Ogar,Patrick M. Utsu,Ayi A. Ayi +6 more
TL;DR: In this paper, an optimized structure of Mg(H2BTC)2(H 2O)2, 2 derived from MgII)-1,3,5-benzenetricarboxylates with the composition Mg (H2 BTC)2 (H 2 O)4, 1 (CCDC 1998471) by elimination of two coordinated aqua ligand, was used to adsorbed selected gas molecules.
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Understanding the aqueous chemistry of quinoline and the diazanaphthalenes: insight from DFT study.
Obieze C. Enudi,Hitler Louis,Moses M. Edim,John A. Agwupuye,Francis O. Ekpen,Emmanuel A. Bisong,Patrick M. Utsu +6 more
TL;DR: In this article, the inter-fragment interactions at various binding sites and the overall cluster stability of quinolone (QNOL), cinnoline (CNOL), quinazoline (QNAZ), and quinoxaline (QNOX) complexes with H2O were studied using the density functional theory (DFT) approach.
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Modeling of transition metals coordination polymers of benzene tricarboxylate and pyridyl oxime-based ligands for application as antibacterial agents
TL;DR: Theoretical simulation involving density functional theory (DFT) computation and molecular docking has been utilized to investigate in detailed the reactivity, stability, bond interactions, and the antibacterial potential of coordination polymers constructed with pyridyl oxime and benzene tricarboxylate linkers as mentioned in this paper .