Relevant bibliographies by topics / DFT/B3LYP method

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers
  5. Reports

Academic literature on the topic 'DFT/B3LYP method'

Author: Grafiati
Published: 5 June 2025
Last updated: 2 August 2025

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Journal articles on the topic "DFT/B3LYP method"

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Manisha, Vijay Dangi, and Brahamdutt Arya. "Theoretical Studies on Reactivity Indices, Electronic, Optical and Thermodynamics Properties of Pentacene-Tetrapyrrole Derivatives using DFT Method." Asian Journal of Chemistry 36, no. 9 (2024): 1988–2000. http://dx.doi.org/10.14233/ajchem.2024.31686.

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A detailed theoretical analysis of the electronic properties, reactivity indices, optical and thermodynamic properties of pentacene-tetrapyrrole (PTP) molecules utilizing the DFT and TD-DFT methods at 6-311(d,p) basis set is conducted. The thermodynamic properties and molecule electrostatic potential were computed using the DFT/B3LYP/6-311(d,p) technique. The electronic properties, reactivity indices and optical properties were determined using the TD-DFT/6-311(d,p) at several functionals: B3LYP, CAM-B3LYP, B3PW91, PBEPBE and WB97XD. The change in electronic properties, reactivity indices, opt
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AYTEMIZ, Fevzi, Murat BEYTUR, and Haydar YUKSEK. "Experimentical and Gaussian Calculations of 3-Ethyl-4-(2-Benzenesulfonyloxy)-Benzylideneamino-4,5-Dihydro-1H-1,2,4-Triazol-5-One." Eurasia Proceedings of Science Technology Engineering and Mathematics 20 (December 21, 2022): 103–11. http://dx.doi.org/10.55549/epstem.1222658.

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3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorptio
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Adole, Vishnu A., Tejendra R. Rajput, and Bapu S. Jagdale. "Synthesis, Molecular Structure, HOMO-LUMO, Chemical, Spectroscopic (UV-Vis and IR), Thermochemical Study of Ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate: A DFT Exploration." Material Science Research India 18, no. 2 (2021): 179–89. http://dx.doi.org/10.13005/msri/180206.

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The ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate (ACNPPC) was synthesized using an environmentally friendly method and looked into in terms ofstructural, UV-visible, vibrational, and computational analysis. In the gaseous phase, calculations of the density functional theory (DFT) with B3LYP/6-311G(d,p) level were performed. Using Time-dependent density functional theory (TD-DFT) with the B3LYP/6-311G(d,p) basis set method, the HOMO and LUMO energies are calculated. For assessing electrophilic and nucleophilic reactive sites, the molecular electrostatic surface potent
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Ridha, Salah M. A., Zahraa Talib Ghaleb, and Abdulhadi Mirdan Ghaleb. "The Computational Investigation of IR and UV-Vis Spectra of 2-isopropyl-5-methyl-1,4-benzoquinone Using DFT and HF Methods." East European Journal of Physics, no. 1 (March 2, 2023): 197–204. http://dx.doi.org/10.26565/2312-4334-2023-1-26.

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A theoretical study on the thymoquinone compound has been performed through two theoretical methods, DFT/B3LYP and HF with 6-31G, 6-31G(d, p) and 6-31++G(d, p) basis sets using Gaussian 09 program. Some theoretical properties, like vibrational and electronic properties especially UV-Vis and FT-IR spectra, of the title compound were analyzed and then compared with available experimental data. The calculated harmonic vibrational frequencies have been scaled with standard scaling factors 0.9 and 0.965 for HF and DFT/B3LYP, respectively and then compared with available experimental FT-IR spectrum.
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Fatema, Kaniz. "Detection of Tetrachlorobutadiene Isomers Using Density Functional Theory Methods." Journal of Modeling and Simulation of Materials 7, no. 1 (2025): 1–17. https://doi.org/10.21467/jmsm.7.1.1-17.

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The study aims to build upon previous research by incorporating Density Functional Theory (DFT), specifically using the B3LYP functional, to improve the computational methodology for analyzing chlorobutadiene (TCBD) compounds. DFT is chosen for its ability to account for electron correlation effects beyond the mean-field approximation, a limitation found in earlier approaches such as the Hartree-Fock (HF) method. By incorporating electron correlation, DFT provides a more accurate description of molecular properties, making it highly suitable for analyzing complex molecular structures like thos
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Toh, Pek Lan, Montha Meepripruk, and Rosfayanti Rasmidi. "A Computational Study on Structural and Electronic Properties of 1-(4-Chlorophenyl)-2-{[5-(4-Chlorophenyl)-1,2,3-Oxadiazol-2-Yl]Sulfanyl}Ethanone." Applied Mechanics and Materials 892 (June 2019): 1–7. http://dx.doi.org/10.4028/www.scientific.net/amm.892.1.

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In this paper, a first principle Density Functional Theory (DFT) method was conducted to study the geometric and electronic structures of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl) -1,3,4-oxadiazol-2-yl] sulfanyl} ethanone, C16H10Cl2N2O2S. Using B3LYP level of theory with four basis sets of 6-31G**, 6-31++G**, 6-311G**, and 6-311++G**, the equilibrium structure of the title molecule was used to determine the total energies, Frontier molecular orbital’s energies, Mulliken atomic charges, and others. The computed findings present that four total energies obtained are close to each other, with the
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Avci, Davut, and Semiha Bahceli. "Quantum chemical insight into molecular structure, spectroscopic and nonlinear optical studies on methylene bis(dithiobenzoate)-=SUP=-*-=/SUP=-." Оптика и спектроскопия 129, no. 9 (2021): 1136. http://dx.doi.org/10.21883/os.2021.09.51338.1060-21.

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In this study, the methylene bis(dithiobenzoate) molecule, (C15H12S4), as a bioactive molecule has been subjected to quantum chemical computations using density functional theory (DFT) in order to investigate the molecular geometry, IR, UV-visible and NMR spectral studies. The title molecule has been optimized at the B3LYP, B3PW91 and PBE11PBE levels of DFT and 6-311G(d,p) basis set. Furthermore, the vibrational frequencies, the HOMO-LUMO energy levels, the 1H and 13C NMR chemical shifts (ppm), nonlinear optical properties calculations of the title compound were obtained by B3LYP, B3PW91 and P
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Beytur, Murat, and Ihsan Avinca. "Molecular, Electronic, Nonlinear Optical and Spectroscopic Analysis of Heterocyclic 3-Substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones: Experiment and DFT Calculations." Heterocyclic Communications 27, no. 1 (2021): 1–16. http://dx.doi.org/10.1515/hc-2020-0118.

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Abstract In the present study, 3-p-methoxybenzyl/m-chlorobenzyl/phenyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones were obtained from the reaction between 3-methylthiophene-2-carbaldehyde and three different 4-amino-(3-p-methoxybenzyl/m-chlorobenzyl/phenyl)-4,5-dihydro-1H-1,2,4-triazole-5-ones. In order to compare experimental and theoretical values, the geometric parameter, electronic, nonlinear optical properties, molecular electrostatic potentials and spectroscopic properties of 3-substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1H-1,2,4-triazol-5-on
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Ramlath, K. T. "THEORETICAL AND EXPERIMENTAL FT-IR , OPTIMISED MOLECULAR GEOMETRY, HOMO–LUMO,MULLIKEN CHARGES AND NBO ANALYSIS OF SOME SUBSTITUTED TRIAZOLES." International Journal of Advances in Engineering & Scientific Research 1, no. 2 (2014): 56–79. https://doi.org/10.5281/zenodo.10720144.

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<strong>ABSTRACT</strong> &nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;<em>&nbsp;Quantum chemical calculations have been widely used to monitor reaction mechanisms, to study inhibition of the corrosion of metals. DFT is considered as a very useful technique to probe as well as to analyze the experimental data. </em> <em>This study proposes a joint experimental and theoretical investigation of FTIR and vibrational characteristics of Triazoles (4-amino- 4H-1, 2, 4-triazole-3, 5-dimethanol(ATD ) and 3-amino-5-methy
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Анатолий Анатольевич, Крылов,, Алексеев, Владимир Георгиевич, and Феофанова, Мариана Александровна. "COMPUTER SIMULATION OF THE STRUCTURE OF THE DIPHENYLCYCLOHEXADIENEDIIMINE MOLECULE." Вестник Тверского государственного университета. Серия: Химия, no. 4(50) (January 18, 2023): 56–61. http://dx.doi.org/10.26456/vtchem2022.4.7.

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Молекулу N,N-дифенилциклогекса-2,5-диен-1,4-диимина можно рассматривать как структурный фрагмент макромолекулы полианилина в окисленном состоянии. Сравнительный расчѐт структуры этой молекулы проведѐн методами молекулярной механики, полуэмпирической квантовой механики и ab initio (HF и DFT). При расчѐте методом DFT использованы функционалы ωB97X-D3, ωB97M-V, ωPBE-D3, M11, M06HF-D3, BLYP-D3, M05-2X-D3, M06-D3, M06-2X-D3, PW6B95-D3, TPSSh, PBE-D3(BJ), B97-D3(BJ), B3LYP-D3, PBE0-D3, TPSS и базис 6-31G**++. Показано, что все методы хорошо воспроизводят значения длин связей и валентных углов. Однак
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Dissertations / Theses on the topic "DFT/B3LYP method"

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Bartošková, Monika. "Termochemické vlastnosti vysokodusíkatých energetických materiálů." Doctoral thesis, Vysoké učení technické v Brně. Fakulta chemická, 2015. http://www.nusl.cz/ntk/nusl-234452.

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The main goal of the presented thesis is a theoretical study of heat of formation for high-nitrogen energetic materials. A modification of the classical approach to the isodesmic reactions is realized with the intent that molecules on both sides of the corresponding equation have not only the same number of atoms but also approximately the same size and skeletal similarity. This approach is designated as a method "Alternative Isodesmic Reaction (AIR method)". At its base, using the DFT B3LYP / cc-pVTZ and B3PW91 / cc-pVTZ, for the high nitrogen heterocycles, which are selected from the group o
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Bartošková, Monika. "Termochemie polydusíkatých heterocyklických sloučenin." Master's thesis, Vysoké učení technické v Brně. Fakulta chemická, 2011. http://www.nusl.cz/ntk/nusl-216757.

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The prediction of detonation properties of the new generation of high-nitrogen energetic materials (HNEM) is based on knowledge of their heats of formation, which are sum of values of particular nitrogen heterocyclic fragments. The diploma thesis describes theoretical calculations of heats of formation in gas phase ?f H°(298,g) for series of azines (number of N atoms 2-6) and azoles (number of N atoms 2-5) by means of quantum chemical methods. The semiempirical methods as PM3, DFT methods utilizing isodesmic approach and finally thermochemical G-recipes were used. All calculated values of heat
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Book chapters on the topic "DFT/B3LYP method"

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Kakkar, Harjasnoor, Berta Martínez-Bachs, and Albert Rimola. "An Ab Initio Computational Study of Binding Energies of Interstellar Complex Organic Molecules on Crystalline Water Ice Surface Models." In Computational Science and Its Applications – ICCSA 2022 Workshops. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-10562-3_21.

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AbstractThe interstellar medium is extremely heterogeneous in terms of physical environments and chemical composition. Spectroscopic observations in the recent decades have revealed the presence of gaseous material and dust grains covered in ices predominantly of water in interstellar clouds, the interplay of which may elucidate the existence of more than 250 molecular species. Of these species of varied complexity, several terrestrial carbon-containing compounds have been discovered, known as interstellar complex organic molecules (iCOMs) in the astrochemical argot. In order to investigate th
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Moussi Sofiane and Ouamerali Ourida. "Comparative study between ONIOM, ab initio and DFT methods, application: &alpha; and &beta; L-fucopyranose." In Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation. IOS Press, 2011. https://doi.org/10.3233/978-1-60750-742-0-393.

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The ONIOM method was used to reproduce geometrical parameters, atomic charges, dipole moment for &amp;alpha; and &amp;beta; L-Fucopyranose which are biological interest molecules. The results of ONIOM(MP2/HF) and ONIOM(B3LYP/HF) calculations were compared to the values obtained by means of its corresponding theoretical levels MP2, DFT and RHF with 6-31G* bases set, using GAUSSIAN 98 software.
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Samsonowicz M., Regulska E., and Lewandowski W. "Spectroscopic (FT-IR, Raman, NMR) and DFT quantum chemical studies on phenoxyacetic acid and its sodium salt." In Advances in Biomedical Spectroscopy. IOS Press, 2013. https://doi.org/10.3233/978-1-61499-184-7-235.

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FT-IR, Raman and NMR spectra of phenoxyacetic acid and its sodium salt were recorded and analyzed. Optimized geometrical structures of studied compounds were calculated by B3LYP/6-311++G**method. The atomic charges were calculated by Mulliken, NPA (Natural Population Analysis), APT (Atomic Polar Tensor), MK (Merz&amp;ndash;Singh&amp;ndash;Kollman method) and ChelpG (Charges from electrostatic potentials using Grid based method) methods. Geometric as well as magnetic aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR spectra
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Jabha, Mohamed, Abdellah El Alaoui, Abdellah Jarid, and El Houssine Mabrouk. "The Effect of Polymerization of 2.7-Divinylcarbazole-Benzo-Bis-Thiadiazole on Optical Fiber Properties." In Optical Fiber and Applications. IntechOpen, 2023. http://dx.doi.org/10.5772/intechopen.109250.

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The interest of polymer optical fibers (POF) lies in their low cost compared to silica fibers and in their ease of implementation, i.e. robustness, flexibility, low weight and easier connectivity. The first generation of polymer fibers are of the index jump type and are composed of polymethyl methacrylate (PMMA) for the core and a fluorinated polymer for the cladding. The significant attenuation of OPFs in the red and near IR is due to the harmonics of the different vibrational modes of the C–H bonds. The improvement of this parameter requires a shift in the transmission of the polymer towards
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Grossman, J. C. "Benchmark quantum Monte Carlo calculations." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00137.

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Abstract In this paper Grossman reported pseudopotential fixed-node diffusion QMC calculations of atomization energies for the Gl set of 55 small molecules,0 a standard benchmark set for testing methods in quantum chemistry. To maintain the uniformity in the calculations, they were carried out with the same basis sets and orbital types for single-determinant trial functions and effective core potentials (with a few exceptions). Variational QMC was used to optimize the determinan Jastrow trial functions. The mean absolute deviation EMAD in atomization energy from the experimental values was fou
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Srivastava, Ambrish Kumar, and Ruby Srivastava. "Molecular Clusters and Hydrogen Storage by Clusters of Alkaline Earth Metal Oxides." In DFT-Based Studies On Atomic Clusters. BENTHAM SCIENCE PUBLISHERS, 2024. http://dx.doi.org/10.2174/9789815274042124010008.

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This chapter is exclusively devoted to molecular clusters. Molecular clusters refer to finite aggregates of molecules or compounds. In such clusters, molecules are usually bound by hydrogen bonding, van der Waals, or similar weak interactions. We have shown some examples of molecular clusters, such as the clusters of H2O and LiF molecules. Alkaline-earth metal oxide clusters such as (BeO)N , (MgO)N , and (CaO)N have specifically been discussed, and their hydrogen storage behavior have been explored using various DFT methods such as B3LYP, PBE-D3, M06-2X, etc. B3LYP is a hybrid functional. PBE-
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Soscún Humberto. "Ab initio and DFT study of the static dipole (hyper)polarizabilities of benzaldehyde and thio-benzaldehyde molecules in gas phase." In Atomic and Molecular Nonlinear Optics: Theory, Experiment and Computation. IOS Press, 2011. https://doi.org/10.3233/978-1-60750-742-0-463.

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The results of ab initio and density functional theory DFT calculations of dipole moments and electronic contributions to static dipole (hyper)polarizabilities of benzaldehyde and thiobenzaldehyde molecules in gas phase are presented. These properties were evaluated at the SCF, MP2, MP4 and DFT (B3LYP) levels of theory with a selection of basis sets that include polarization and diffuse functions on the C, O, S and H atoms: 6-31+G(d,p) (A), 6-311++G(3d,3p) (B), 6-31+G(d*,p) (C) and the Sadlej (D) basis sets, using HF/A, MP2/A and B3LYP/A optimized geometries under the Cs symmetry restriction.
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Thomas, Renjith, and T. Pooventhiran. "Comprehensive Quantum Mechanical Study of Structural Features, Reactivity, Molecular Properties and Wave Function-Based Characteristics of Capmatinib." In Advanced Materials and Nano Systems: Theory and Experiment - Part 2. BENTHAM SCIENCE PUBLISHERS, 2022. http://dx.doi.org/10.2174/9789815049961122020016.

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Lung cancer is one of the major classes of cancer affecting men. Capmatinib is developed and approved as a medicine to fight non-small lung cancer. Even though the compound is developed for the management of cancer, it may be of several other applications. To tune the property of molecules to fit diverse functions, the study of the electronic structure and other quantum mechanical properties is very important. Literature survey indicates that the detailed structure and reactivity profile of this compound was not reported. We use molecular modeling using DFT and TD-DFT methods using B3LYP/CAM-B
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Díaz, Mario G., Esteban G. Vega-Hissi, Matias F. Andrada, and Juan C. Garro Martinez. "Computer-assisted Study of Garlic Organosulfur as Antioxidant Agents." In Advanced Pharmacy. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815049428123010006.

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Although many sulfur-containing garlic compounds exhibit antioxidant activity, little is known about the molecular mechanisms through which these compounds react with reactive oxygen species. For this reason, in this chapter, we present a summary of various papers in which, the scavenging of hydrogen peroxide and hydroxyl radical by garlic compounds allyl methyl disulfide, allyl methyl sulfide, and diallyl sulfide is analyzed from a theoretical-quantum outlook. Different computational methods and methodologies were analyzed. The DFT functional B3LYP, CAM-B3LYP, BKM, M05-2X, and M06-2X and even
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"Electrochemical studies on the reduction of nitro-containing imidazole and benzimidazole compounds as antiparasitic agents." In Book of Abstracts - RAD 2025 Conference. RAD Centre, Niš, Serbia, 2025. https://doi.org/10.21175/rad.abstr.book.2025.29.3.

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Imidazole compounds are widely used in therapy against parasitic and bacterial diseases. Very important representatives are nitro group-containing drugs such as tinidazole, metronidazole, etc. It is known that the nitro group can undergo bioreduction through transformation in radical anion, radical dianion, nitroso- and hydroxylamino derivative in hypoxic conditions becoming toxic because of the connection to the DNA with covalent bonds. Tinidazole was developed as an analogue of metronidazole and has been in use in Europe since 1969. It is used against protozoal parasites and a great number o
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Conference papers on the topic "DFT/B3LYP method"

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Oliveira, Ector Vantwyly Sales de, Keyla Mirelly Nunes de Souza, Juliana Angeiras Batista da Silva, and Ana Elizabete de Araújo Machado. "ESTUDO DO EFEITO SOLVENTE NAS PROPRIEDADES ÓPTICAS NÃO LINEARES DE DERIVADOS POLIÊNICOS." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020133.

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The study of the properties of nonlinear optics (ONL) has been highlighted as a line of research of great importance for the nanotechnology, and the magnitude of the first hyperpolarizability (ꞵ) is strongly related to properties of interest for this area. Molecular modeling has shown a useful tool to assist in the design of materials with ONL applications. Thus, we have calculated using computational chemistry methods (DFT - through the functionals B3LYP and CAM-B3LYP - and MP2) electrical properties, such as the first hyperpolarisability (ꞵ), as well as evaluating the inclusion of the solven
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ARSENE, Ion, and Viorica PURCEL. "Theoretical study of the anti-radical activity of 3,4,4΄- trihydroxy-trans-stilbene." In Învățământul superior: tradiţii, valori, perspective. "Ion Creanga" State Pedagogical University, 2023. http://dx.doi.org/10.46727/c.29-30-09-2023.p383-389.

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In this paper, the antioxidant capacity of the polyphenol 3,4,4΄-trihydroxy-trans-stilbene (3,4,4΄-TSH) was theoretically determined, using the GAUSSIAN 09 software package, applying the DFT method with the hybrid exchange-correlation functional B3LYP and the standard 6-31G basic sets. The mechanism of neutralization of the free radical DPPH• (2,2-diphenyl-1-picrylhydrazyl) with 3,4,4΄-TSH, through the direct transfer of hydrogen in the gas phase, was described. The complete neutralization process takes place in 3 consecutive stages and from a thermodynamic point of view the reaction is exothe
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Shaikhullina, Raviya M. "Correlation analysis of the vibrational spectra and the structure of β-D-glucopyranose nitrates obtained by the DFT B3LYP quantum chemical method". У INTERNATIONAL CONFERENCE ON CONTEMPORARY CHALLENGES IN SCIENCE, ENGINEERING AND ITS APPLICATIONS – Part II: IC3SEA 2023. AIP Publishing, 2024. http://dx.doi.org/10.1063/5.0225587.

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Moneteringtyas, Prisca Caesa, Agus Kuncaka, Dadan Hermawan, and Mudasir Mudasir. "Molecular Docking Study for Prediction of Chiral HPLC Separation of Hydroxychloroquine as an Alternative Antiviral of SARS-CoV-2." In Life Science, Materials and Applied Chemistry. Trans Tech Publications Ltd, 2022. http://dx.doi.org/10.4028/p-r9unm9.

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The HPLC chiral separation of hydroxychloroquine (HCQ) using chiral α-1-acid glycoprotein (AGP) column has been predicted based on a molecular docking approach. The research begins with the geometrical optimization of the HCQ compound using the quantum calculation method of semiempirical (SE) of PM6, AM1, and PM3, and Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with the basis set of 3-21G, 6-31G, and 6-311G. Molecular docking was performed with AutoDock Vina and PyRx applications on exhaustiveness of 264. Redocking with AutoDock Vina was done using coordinates of X = 13.584; Y
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Queiroz, Nayhara B. D. F., and M. S. Amaral. "EFEITOS DE MICRO-HIDRATAÇÃO EM PROPRIEDADES CONFORMACIONAIS E ESPECTROSCÓPICAS DO ANTIBIÓTICO MARBOFLOXACINO." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020177.

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Marbofloxacin (MRB) is a fluoroquinolone used as a veterinary antibiotic. Some analytical methods of optical absorption are used for their determination in pharmaceutical formulations. Thus, we decided to study the electronic absorption spectrum of MRB in the UV-Vis region. For this, we use the TD-DFT, COSMO methods - based on the solvation continuum model - and micro-hydration. The interactions of MRB in both water and vacuum were simulated using computational modeling techniques. Ab initio quantum calculations were used to optimize the geometry of the isolated molecule and in the optical tra
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Morais, Jefferson Lorençoni de, Yago Francisco Lopes, Poliana Maia da Silva, Clodoaldo Valverde, and Vikas Mahendra Sharma. "Estudo do Espectro de Absorção do Vermelho de Metila." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020158.

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Methyl red or known as methyl red, also called C.I.Acid Red 2, C.I. 13020, is a Ph indicator dye that turns red in acidic solutions. It is an azo dye and appears as a dark red crystalline powder. Its molecular formula is C15H15N3O2, which has a molar mass of 269,299 g / mol and a melting point of 179-182oC. The objective of this work is to verify the molecular geometry, and the electronic absorption behavior of this compound, mainly how it behaves in the state of water, acetone, ethanol and methanol. The methodology used is the calculation of the absorption spectrum in the visible ultraviolet
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Cvijetić, Ilija, Miljan Bigović, Petar Ristivojević, Maja Vitorović-Todorović, Mire Zloh, and Dušanka Milojković-Opsenica. "THERMODYNAMICS OF THE ANTIOXIDANT ACTIVITY OF HUMULONES AND OTHER ANTIOXIDANTS FROM BEER – A MOLECULAR MODELING APPROACH." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac, 2021. http://dx.doi.org/10.46793/iccbi21.408c.

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Recent experimental study identified eight potent antioxidants in German beers, including isoxanthohumol, (R)- and (S)-adhumulone, cis– and trans-iso-adhumulone, cis– and trans-iso- n-humulone, and desdimetyhyl-octahydro-iso-cohumulone. To provide insights into the structural basis of their radical scavenging activity, we calculated the thermodynamic feasibility of two common antioxidant mechanisms, hydrogen atom transfer (HAT) and single electron transfer followed by proton transfer (SET-PT), using the density functional theory (DFT) with B3LYP/6-311g++(2d,2p) method in the gas phase and impl
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Kazemiabnavi, Saeed, Prashanta Dutta, and Soumik Banerjee. "Ab Initio Modeling of the Electron Transfer Reaction Rate at the Electrode-Electrolyte Interface in Lithium-Air Batteries." In ASME 2014 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/imece2014-40239.

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Lithium-air batteries are very promising energy storage systems for meeting current demands in electric vehicles. However, the performance of these batteries is highly dependent on the electrochemical stability and physicochemical properties of the electrolyte such as ionic conductivity, vapor pressure, static and optical dielectric constant, and ability to dissolve oxygen and lithium peroxide. Room temperature ionic liquids, which have high electrical conductivity, wide electrochemical stability window and also low vapor pressure, are considered potential electrolytes for these batteries. Mor
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Nastas, Raisa, and Iolanta Balan. "Experimental and DFT study of metal ion adsorption on activated carbon surface via carboxylic groups." In Conferința științifică națională cu participare internațională "Integrare prin cercetare și inovare", dedicată Zilei Internaționale a Științei pentru Pace și Dezvoltare. Moldova State University, 2025. https://doi.org/10.59295/spd2024n.89.

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In this work, the influence of solution pH, the nature of activated carbons surface chemistry and contribution of carboxylic functional groups on the adsorption of metal ions from solution have been analyzed via experimental and computational methods. The main purpose of this work was to use the computational methods to study the adsorption of hydrated metal ions on the surface of activated carbons containing carboxylic groups. The DFT/B3LYP/3-21G calculations confirm the experimental results that the acidic functional groups from the activated carbons surface play an important role in the ads
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Ristivojević, Nikola, Dušan Dimić, Marko Đošić, et al. "SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF TESTOSTERONE PROPIONATE, A COMMONLY MISUSED ANABOLIC STEROID." In 1st INTERNATIONAL Conference on Chemo and BioInformatics. Institute for Information Technologies, University of Kragujevac,, 2021. http://dx.doi.org/10.46793/iccbi21.450r.

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Anabolic steroids are a group of commonly counterfeit substances used by individuals who want to gain weight and muscles. Testosterone propionate (TP), an ester analog of testosterone, belongs to this group and its spectroscopic analysis is important especially when it is improperly labeled and misused. In this contribution quantum chemical methods, at the B3LYP/6- 311++G(d,p) level of theory, were applied for the prediction of the vibrational (IR and Raman) and UV-VIS spectra of TP. The applicability of the chosen level of theory was proven based on the comparison between experimental and the
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Reports on the topic "DFT/B3LYP method"

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Ruangpornvisuti, Vithaya. Surfaces properties of Zirconia and its adsorption of gases : Research report. Chulalongkorn University, 2015. https://doi.org/10.58837/chula.res.2015.36.

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The adsorption of CO and NH₃ gases on the cubic ZrO2 (110) surface was investigated by two–dimensionally periodic slab model DFT method. The relative adsorption energies of these gases on the cubic ZrO₂ (110) surface is in order: NH₃ &gt; CO. The adsorption energies of NH3 on the cubic ZrO₂ (110) surface are –27.62 and –25.51 kcal/mol, obtained using the PBE0 and B3LYP methods, respectively. The CO adsorption on the cubic ZrO2 (110) surface –11.39 and –9.81 kcal/mol, obtained using the PBE0 with rigid and flexible models, respectively. The geometry optimizations of zirconia nanoparticle (ZrO₂–
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Ruangpornvisuti, Vithaya. A Study of conformational equilibrium of semicarbazone derivatives and their complexes with cations : research report. Chulalongkorn University, 2006. https://doi.org/10.58837/chula.res.2006.36.

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The structure optimizations of picolinaldehyde N-oxide thiosemicarbazone (Hpiotsc), 2-benzoylpyridine semicarbazone (H2BzPS), their imino tautomers and their complexes with Ni(II), Cu(II) and Zn(II) were carried out using DFT calculations at the B3LYP/LANL2DZ level of theory. Thermodynamic properties of tautomerizations of Hpiotsc and H2BzPS and complexations of their complexes derived from the frequency calculations at the same level were obtained. The B3LYP/LANL2DZ-optimized geometry parameters for the complexes of [[Ni(Hpiotsc)[subscript 2]][superscript 2+]], [Cu(Hpiotsc).Cl[subscript 2]] a
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