Lee Sin Ang
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View article: DFT Investigation of the Electronic Structure, Non-Covalent Interactions, and Muon Hyperfine Interactions in Short Adenine–Thymine Double-Strand DNA
DFT Investigation of the Electronic Structure, Non-Covalent Interactions, and Muon Hyperfine Interactions in Short Adenine–Thymine Double-Strand DNA Open
Muonium (Mu) trapping sites and the associated hyperfine interactions in 1, 2, 3, and 4 base-pair adenine-thymine double-strand DNA molecules were investigated using the density functional theory method. Based on relative energy analysis, …
View article: INTERACTIONS OF UREASE WITH FLAVONE: A THEORETICAL PERSPECTIVE
INTERACTIONS OF UREASE WITH FLAVONE: A THEORETICAL PERSPECTIVE Open
This research investigates the molecular level interactions between jack bean urease enzyme and flavone as an inhibitor.It is important to understand how flavone interacts with the active site of urease to inhibit the enzyme's activity.In …
View article: Basis Set Effects on the Stabilities and Interaction Energies of Small Amide Molecules Adsorbed on Kaolinite Surface
Basis Set Effects on the Stabilities and Interaction Energies of Small Amide Molecules Adsorbed on Kaolinite Surface Open
Adsorptions of small amide molecules, acetamide (AA) and N-methyl-acetamide (NMA) on the surface of kaolinite are investigated in this study. The focus is on the basis set effects towards the stabilities and the interaction energies of the…
View article: Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface
Theoretical Investigations on the Interactions of Urea with Hydroxyl and Non-Hydroxyl Hydroxyapatite Surface Open
We performed an investigation on urea interacting with hydroxyapatite (HA). The oxygen atoms on HA are either left alone or added with hydrogen to create hydroxyl to resemble the HA surface. Using B3LYP and 3 different basis sets, it was f…
View article: MORE THAN FIVE DECADES OF RESEARCH ON UREASE INHIBITORS: A BIBLIOMETRIC STUDY
MORE THAN FIVE DECADES OF RESEARCH ON UREASE INHIBITORS: A BIBLIOMETRIC STUDY Open
This study focuses on works related to urease inhibitors published from 1970 to 2021, gathered from the Web of Science database. This paper aims to examine the trends of research involving urease inhibitors, as there have been no centralis…
View article: SIMULATION OF UREA−HYDROXYAPATITE BY USING DENSITY FUNCTIONAL THEORY (DFT)
SIMULATION OF UREA−HYDROXYAPATITE BY USING DENSITY FUNCTIONAL THEORY (DFT) Open
Nitrogen and phosphorus are the main macronutrients needed by crops.Due to environmental factors, these nutrients can be easily washed off before reaching the crops.Slow-release fertilisers have been introduced to solve these problems as i…
View article: Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method
Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method Open
Kaolinite is an essential mineral with numerous applications across many sectors. One of them is in the agricultural industry, in which it is a crucial component in the method of controlled-release fertilizer. This manuscript reports the u…
View article: Density Functional Theory Study of 12mer Single-Strand Guanine Oligomer and Associated Muon Hyperfine Interaction
Density Functional Theory Study of 12mer Single-Strand Guanine Oligomer and Associated Muon Hyperfine Interaction Open
Density functional theory method at the B3LYP/6-31G level was used to determine the structure of 12mer single-strand guanine oligomers. The length and width of the optimized structure are 38.7 and 18.2 Å, respectively, and the observed hig…
View article: Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.]
Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.] Open
The quasi-ring C–H…π interactions have been reported to be responsible for the stability of crystalline materials. The statistical analysis, together with electronic structure calculations in the framework of density functional theory and …
View article: Density Functional Theory Studies of the Electronic Structure and Muon Hyperfine Interaction in [Au<sub>25</sub>(SR)<sub>18</sub>]<sup>0</sup> and [Au<sub>25</sub>(SeR)<sub>18</sub>]<sup>0</sup> Nanoclusters
Density Functional Theory Studies of the Electronic Structure and Muon Hyperfine Interaction in [Au<sub>25</sub>(SR)<sub>18</sub>]<sup>0</sup> and [Au<sub>25</sub>(SeR)<sub>18</sub>]<sup>0</sup> Nanoclusters Open
Density functional theory computational investigation was performed to study the electronic structures, muon sites, and the associated hyperfine interactions in [Au25(SR)18]0 and [Au25(SeR)18]0 where R is phenylethane. The calculated elect…
View article: Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT
Conformational and Topology Analysis of Diphenylthiourea and Diarylhalidethiourea Compounds Using DFT Open
The disubstituted thiourea compounds have shown its reliability on their usages in various industries compared to the thiourea compounds. However, they also show capability to exist in different configurations, which would render them to p…
View article: M-Learning: Atomic Orbitals of Elements in Periodic Table using SPATO
M-Learning: Atomic Orbitals of Elements in Periodic Table using SPATO Open
Recently, student's enrolment in science and health studies has shown a downward trend. This may jeopardise the successful implementation of government's agenda in alleviating Malaysia's performance in the world stage. In this report, the …
View article: M-LEARNING OF ATOMIC ORBITAL OF ELEMENTS IN PERIODIC TABLE FOR STEM
M-LEARNING OF ATOMIC ORBITAL OF ELEMENTS IN PERIODIC TABLE FOR STEM Open
SPATO mobile application, a teaching aid in the learning of atomic orbitals of elements in the Periodic Table was developed to spur the interest of community in studying the science-related subjects in the guise as a mobile-learning tool. …
View article: Binding Sites of Deprotonated Citric Acid and Ethylenediaminetetraacetic Acid in the Chelation with Ba2+, Y3+, and Zr4+ and Their Electronic Properties: a Density Functional Theory Study
Binding Sites of Deprotonated Citric Acid and Ethylenediaminetetraacetic Acid in the Chelation with Ba2+, Y3+, and Zr4+ and Their Electronic Properties: a Density Functional Theory Study Open
Density functional calculations were performed on the metal complexes formed during the synthesis of barium zirconate (BZY). This compound has been synthesized previously, but the molecular interactions present during the formation of the …
View article: Stability Analysis on the Polymorphic Compound of Thiourea Derivatives: 1,3-Bis(1-(4-Methylphenyl)Ethyl)Thiourea
Stability Analysis on the Polymorphic Compound of Thiourea Derivatives: 1,3-Bis(1-(4-Methylphenyl)Ethyl)Thiourea Open
Polymorphism is the ability of a compound to form more than one crystalline form in the solid state.Compounds having this ability would display different stabilities for different forms, hence affecting its applicability.Symmetrically subs…
View article: Theoretical investigation of the lattice energy of urea: Insight from DFT using systematic cluster method
Theoretical investigation of the lattice energy of urea: Insight from DFT using systematic cluster method Open
Lattice energy is the energy needed to form crystals of a compound from the individual molecules. It is related to the stability of a compound in the solid state. In this study, systematic cluster method has been applied to obtain the latt…
View article: First Principles Study on the Stability and Electronic Structures of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde
First Principles Study on the Stability and Electronic Structures of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde Open
The molecular structures and electronic properties of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde, C 10 H 4 Cl 2 O 3 have been studied using Density Functional Theory (DFT) method. The calculation of geometry optimization was conducted t…
View article: Polymorphs of Tolfenamic Acids: Stability Analysis Using Cluster Method
Polymorphs of Tolfenamic Acids: Stability Analysis Using Cluster Method Open
We report results of the relative stability between form I and form II of tolfenamic acid. By performing systematic cluster calculations at the B3LYP/6-31 level of theory and including the corrections to the dispersion and basis set superp…