DFT studies
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In this research paper we report the detailed synthesis, spectral (1H-NMR, FT-IR, and UV-Vis), crystal structure determination, DFT studies, and molecular modeling of 4-amino-3-mercapto-5-methyl-1,2,4-triazole (L2) Schiff base ligand and its complexes of cadmium as suitable bioactive agents for the treatment of malaria. From the spectroscopic results, the synthesized Schiff base has potentialtridentate coordination with themetal ion via hydroxy naphthalinic-O, azomethine-N and sulphur atom of the thione group.
17p dianmotminh02 03-05-2024 2 1 Download
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In this study, two derivatives of hydrazineylidene-3-oxopropanal: chlorophenyl (CPHO) and Nitrophenyl (NPHO) substituted hydrazineylidene compounds were synthesized, spectroscopically characterized using (FT-IR, UV, and NMR), and theoretically modelled as a potential drug for the treatment of antiviral hepatitis (HBV and HCV) using insillico molecular docking approach.
17p dianmotminh02 03-05-2024 3 1 Download
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Effect of substituent (Y), including halogen (F and Cl), electron donating (ED) and electron withdrawing (EW) group on the thermoparameters and kinetic behavior of reactions between 4Y-ArNH2 and CH3OO was computationally studied using density functional theory (DFT) at M05-2X/6-311++G(d,p) method in combination with the transition state theory (TST) in Eyringpy program.
7p dianmotminh02 03-05-2024 3 1 Download
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The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.
9p dianmotminh02 03-05-2024 4 1 Download
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The melting points of the complexes were >350oC, indicating high thermal stability. Cu-Zn-containing complex showed the least binding energy against the three proteins. The bioactivity scores of the complexes were between -0.50 and 0.0. Against A549 Cu-Zn, Co-Zn and Fe-Zn containing complexes showed potential activity. Against MCF-7, Fe-Cu containing complex had IC50 of 53.5 whereas Co-Zn containing complex was active against HepG2. Three complexes were active against S. aureus in the tested range.
18p dianmotminh02 03-05-2024 2 1 Download
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This study focuses on examining the effect of the π bridge on the properties of the molecule. The structural parameters of the molecular geometry were optimized, the HOMO and LUMO energies were calculated and analyzed in detail. In addition, the absorption wavelength, excitation energy, vibration intensity and electron transfer were calculated through the time-dependent density functional theory (TD-DFT) method.
6p dianmotminh02 03-05-2024 4 2 Download
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Ebook "A structural and vibrational investigation into chromylazide, acetate, perchlorate, and thiocyanate compounds" reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental.
91p coduathanh1122 27-03-2024 1 1 Download
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Ebook "Computational organometallic chemistry" addressed include: DFT studies on zirconium-mediated reactions, force field methods in organometallic chemistry, hydrogenation of π-systems, oxidative functionalization of unactivated C-H bonds and olefins, the osmylation reaction, and cobalt carbonyl clusters.
262p coduathanh1122 27-03-2024 2 1 Download
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Ebook "Catalytic and process study of the selective hydrogenation of acetylene and 1,3-butadiene" offers novel methods for catalyst and process design for the selective hydrogenation of acetylene and 1,3-butadiene. The author predicts the properties of supported Pd–Ni bimetallic catalysts using density functional theory (DFT) calculations and temperature-programmed desorption (TPD). The excellent correlation between model surfaces and supported catalysts demonstrates the feasibility of designing effective bimetallic catalysts for selective hydrogenation reactions.
151p coduathanh1122 27-03-2024 1 1 Download
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Hydrogen bonding on two-dimensional silicon carbide (2D SiC) was studied using molecular dynamics and ab initio calculations. By investigating a converged density functional theory (DFT) calculation, the stable bonding sites of a hydrogen atom on the 2D SiC were found at the top sites (TSi and TC, of which TSi is a more stable adsorption site).
8p vijeff 30-11-2023 3 2 Download
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The adsorption of toxic gas molecules on Xenes (X = Si, Ge, Sn) has been studied by density functional theory (DFT). The optimized adsorption site of the adsorbates (CO, CO2, NO2) on Xenes (X = Si, Ge, Sn), the corresponding adsorption energies, band gap, band structure, and density of states of silicene, germanene, and stanene are discussed.
15p visharma 20-10-2023 6 2 Download
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In this study, two transition-metal perovskites SrMO3 (M = Mn and Co) of interest were studied. Their structural, electronic and magnetic properties were investigated via the full-potential linear muffin-tin orbital (FP-LMTO) method within a generalized gradient approximation (GGA) and GGA + U in the framework of the density functional theory (DFT).
8p viberbers 09-08-2023 4 3 Download
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In this study, phenol was adsorbed by commercial coconut shell charcoal (CSC), which is inexpensive, commercially available, non-toxic, and environmentally friendly. The measurements, namely the density functional theory (DFT) calculation, the energy-dispersive X-ray spectroscopy (EDS), and Fourier-transform infrared spectroscopy (FTIR), were conducted to characterize the features of the CSC.
13p viberbers 09-08-2023 4 1 Download
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The study explores the mechanical, optoelectrical and photocatalytic properties of GeS and SnS structures by Density Function Theory (DFT) through Quantum Espresso software. The results show that the GeS and SnS structures are the semiconductor materials at equilibrium with band gaps of 1.75 eV and 1.4 eV, respectively.
8p vihawkeye 26-05-2023 8 2 Download
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In this study, the first-principle calculations using Density Functional Theory are used to evaluate the mechanical, electronic and transport properties of the NiS2 monolayer structure. The obtained results show that the monolayer structure NiS2 is broken at the tensile strain of 18% in the x direction and 14% in the y direction.
8p viblackwidow 07-04-2023 7 4 Download
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Phenolic acids are one of the major fractions identified in the extract of several vegetable seed oils which present interesting antioxidant properties. A density functional theory (DFT) study on the antioxidant potential of eight phenolic acids including gallic, vanillic, isovanillic, ferulic, caffeic, β-coumaric, cinnamic, and chlorogenic acids, is presented in this paper.
12p vidudley 20-02-2023 3 2 Download
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The surface-enhanced Raman scattering (SERS) phenomenon of 2,4,5- trichlorophenoxyacetic acid (2,4,5-T) adsorbed on Au20 pyramidal cluster is studied by Density Functional Theory. All possible adsorption configurations between the adsorbate and the Au20 clusters are evaluated and the vibrational assignments of normal Raman and SERS spectra are analyzed.
11p vidudley 20-02-2023 2 2 Download
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Pristine graphene and graphene derivatives have been investigated with the density functional theory (DFT). The calculations consist of structural optimization, density of states (DOS), projected density of states (PDOS) based on orthorhombic 4-atom unit cell.
9p vidudley 20-02-2023 5 1 Download
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The document will be structured as follows: In Chapter 2 outline the methodology, discussing the computational techniques used to evaluate the interaction energies and evaluating the construction of the TT and D3(BJ) correction terms. Chapter 3 attempts to establish a foundational understanding of how these methods model vdW interactions by evaluating the performance of the corrected and uncorrected HF and DFT methods in comparison with CCSD(T) energies for a selection of inert gas dimers, and simple molecule-molecule interactions.
63p runthenight04 02-02-2023 8 1 Download
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In addition, the superoxo species of AA13 has structural parameters halfway between those in AA9 and AA10 PMOs. The structural relationship between the active site and intermediates of AA13 with AA9 and AA10 PMOs is also consistent with their evolutionary relationship.
4p vimalfoy 08-02-2023 4 2 Download