Relevant bibliographies by topics / B3LYP method

Contents

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

Academic literature on the topic 'B3LYP method'

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

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the lists of relevant articles, books, theses, conference reports, and other scholarly sources on the topic 'B3LYP method.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Journal articles on the topic "B3LYP method"

1

Bhattarai, Shambhu, Pradeep Mareta, Philip W. Crawford, Jonathan M. Kessler, and Christina M. Ragain. "Improved Computational Prediction of the Electrochemical Reduction Potential of Twenty 3-Aryl-Quinoxaline-2-Carbonitrile 1,4-Di-N-Oxide Derivatives." Computation 11, no. 1 (2023): 9. http://dx.doi.org/10.3390/computation11010009.

Full text
Abstract:
The ability of density functional theory (DFT) using the functional B3LYP with the cc-pVTZ basis set to accurately predict the electrochemical properties of 20 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives in dimethylformamide (DMF) was investigated and compared to previous predictions from B3LYP/6-31G and B3LYP/lanl2dz. The B3LYP/cc-pVTZ method was an improvement over the B3LYP/6-31G and B3LYP/lanl2dz methods as it was able to predict the first reduction potential of the diazine ring (wave 1) for all of the 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives accurately
APA, Harvard, Vancouver, ISO, and other styles
2

LI, JINSHAN. "AN AB INITIO STUDY OF INTERMOLECULAR INTERACTION OF HYDROGEN FLUORIDE TETRAMER." Journal of Theoretical and Computational Chemistry 05, no. 02 (2006): 187–96. http://dx.doi.org/10.1142/s0219633606002131.

Full text
Abstract:
Possible HF tetramer geometries have been optimized employing the density functional B3LYP method and the aug-cc-pVQZ basis set. Deformation energy has been calculated at the B3LYP/aug-cc-pVQZ level. After the BSSE correction with the CP method, two-body intermolecular interaction energy, three-body nonadditive intermolecular interaction energy, and four-body nonadditive intermolecular interaction energy (Δ E c[4]) have been obtained at the levels of B3LYP/aug-cc–pVQZ, B3LYP/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ, and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVQZ. Calculated results show that the three-body nona
APA, Harvard, Vancouver, ISO, and other styles
3

Larsen, Gustavo. "A performance comparison between the CEP effective core potential/triple-split basis set approach and an all-electron computational method with emphasis on small Ti and V alkoxide complexes." Canadian Journal of Chemistry 78, no. 2 (2000): 206–11. http://dx.doi.org/10.1139/v99-225.

Full text
Abstract:
The structures of 30 neutral and positively charged small clusters were optimized and a number of hypothetical reaction pathways were investigated to compare the performance of the B3LYP/CEP-121G(d) Effective Core Potential/triple-split basis set method (ECP, method 1) and the B3LYP/6-311G(d) approach (method 2) for geometry optimizations. In addition, single point calculations at the B3LYP/CEP-121+G(d,p) (on geometries optimized by method 1) and at the B3LYP/6-311+G(d,p) (on optimized structures from methods 1 and 2) levels were also carried out. The augmented CEP-121G scheme is roughly 1.4 t
APA, Harvard, Vancouver, ISO, and other styles
4

Ruizhou, Zhang, Fu Zhumu, Li Xiaohong, and Zhang Xianzhou. "Polarized continuum model study of bond dissociation energies of the O–NO2 bond — A density functional theory study and natural bond order analysis." Canadian Journal of Chemistry 90, no. 5 (2012): 433–40. http://dx.doi.org/10.1139/v2012-015.

Full text
Abstract:
Density functional methods (B3LYP, B3PW91, B3P86, and MPWB95) with 6–31G** basis sets and complete basis methods are employed to investigate the bond dissociation energies (BDEs) of the O–NO2 bond for seven O-nitroalcohol compounds in acetonitrile solution. B3LYP/6–31+G**, (RO)B3LYP/6–311++G(2df,2p), and B3LYP/6–311G(d,p) methods are also used. By comparing the calculated results with the experimental values, B3LYP/6–31+G** is the most accurate method to compute the reliable BDEs for the studied compounds. The substituent effects on the O–NO2 BDEs are analyzed. It is found that electron-withdr
APA, Harvard, Vancouver, ISO, and other styles
5

Li, Xiaohong, Huixian Wang, Zhumu Fu, and Xianzhou Zhang. "Density functional theory for N–NO2 bond dissociation energies of N-nitroacylamide compounds in acetonitrile — Theoretical method assessment and prediction." Canadian Journal of Chemistry 90, no. 6 (2012): 526–33. http://dx.doi.org/10.1139/v2012-024.

Full text
Abstract:
The performance of various density functional theories (B3LYP, B3PW91, B3P86, B1LYP, BMK, MPWB1K, PBE0, and MPWB95) was examined for calculating N–NO2 bond dissociation energies (BDEs) of 10 N-nitroacylamide compounds. The CBS-4M method was also used. By comparing the calculated results with the experimental values, it was observed that B1LYP/6–31G** and B3LYP/6–31+G** provided accurate BDEs. Especially, B3LYP/6–31+G** was recommended because of its smaller maximum absolute deviation. Further, substituent effects based on the B3LYP/6–31+G** method were analyzed. The result shows that an electr
APA, Harvard, Vancouver, ISO, and other styles
6

Jayyinunnisya, H., L. S. Solihat, K. Sugimori, K. Kawaguchi та H. Nagao. "Theoretical Study of Complex Aspirin and Hydroxypropyl-β-cyclodextrin in Solvent Phase". Journal of Physics: Conference Series 2207, № 1 (2022): 012022. http://dx.doi.org/10.1088/1742-6596/2207/1/012022.

Full text
Abstract:
Abstract We estimate the configuration of complex ASA/HPCD in the gas phase by using PM3 and B3LYP methods. Some physical properties in the gas phase, such as complexation energy, deformation energy, dipole moment, etc., are calculated by using PM3 and B3LYP methods. We investigate the dependence of physical properties such as complexation energy, etc., on solvation by using PM3 and B3LYP methods with the PCM method. Complex ASA/HPCD becomes more stable than the dissociation state. The present results suggest that the effect of solvent can be increasing the energy complexation, LUMO energy, HO
APA, Harvard, Vancouver, ISO, and other styles
7

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
8

Li, Xiao-Hong, and Xian-Zhou Zhang. "The spectroscopic NMR analysis of 2-dicyanovinyl-5-phenylthiophene by the density functional method." Canadian Journal of Chemistry 91, no. 6 (2013): 375–81. http://dx.doi.org/10.1139/cjc-2012-0482.

Full text
Abstract:
Quantum chemistry calculations have been performed by using the Gaussian03 program to compute the optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-phenylthiophene (C14H8N2S) in the ground state. Atomic charges at B3LYP/6-311++G(d,p) level are also calculated. Potential energy distributions (PEDs) using MOLVIB program are also used to interpret the theoretical vibrational spectra of the title compound. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for the IR spectra of the title compound have been const
APA, Harvard, Vancouver, ISO, and other styles
9

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
10

Larkin, Susan M., Thom Vreven, Michael J. Bearpark, and Keiji Morokuma. "The application of the ONIOM hybrid method to the cycloaddition reactions of bromo-substituted 2(H)-pyran-2-ones." Canadian Journal of Chemistry 87, no. 7 (2009): 872–79. http://dx.doi.org/10.1139/v09-027.

Full text
Abstract:
We investigate the performance of Our own N-layered Integrated molecular Orbital and molecular Mechanics (ONIOM) hybrid computational method applied to Diels–Alder reactions of bromo-2(H)-pyran-2-ones, combining the B3LYP/6–31G(d) method with a variety of low-level methods. We show that ONIOM is able to reproduce full B3LYP calculations, including the prediction of the stereoselectivity, which requires accurate potentials. We focus on the various ways in which the performance and potential errors of ONIOM can be analyzed, and show that the best method combination depends on the property one is
APA, Harvard, Vancouver, ISO, and other styles
More sources

Dissertations / Theses on the topic "B3LYP method"

1

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

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
2

Grossman, Esther Florence. "Comparing B3LYP and its dispersion-corrected form to B97-D3 for studying adsorption and vibrational spectra in nitrogen reduction." Ohio University Honors Tutorial College / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=ouhonors155628790845.

Full text
APA, Harvard, Vancouver, ISO, and other styles
3

Bartošková, Monika. "Termochemie polydusíkatých heterocyklických sloučenin." Master's thesis, Vysoké učení technické v Brně. Fakulta chemická, 2011. http://www.nusl.cz/ntk/nusl-216757.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
4

Liao, Rongzhen. "Quantum Chemical Cluster Modeling of Enzymatic Reactions." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-43026.

Full text
Abstract:
The Quantum chemical cluster approach has been shown to be quite powerful and efficient in the modeling of enzyme active sites and reaction mechanisms. In this thesis, the reaction mechanisms of several enzymes have been investigated using the hybrid density functional B3LYP. The enzymes studied include four dinuclear zinc enzymes, namely dihydroorotase, N-acyl-homoserine lactone hydrolase, RNase Z, and human renal dipeptidase, two trinuclear zinc enzymes, namely phospholipase C and nuclease P1, two tungstoenzymes, namely formaldehyde ferredoxin oxidoreductase and acetylene hydratase, aspartat
APA, Harvard, Vancouver, ISO, and other styles

Book chapters on the topic "B3LYP method"

1

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
2

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.

Full text
Abstract:
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–Singh–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
APA, Harvard, Vancouver, ISO, and other styles
3

Grossman, J. C., w. A. Lester, and S. G. Louie. "Quantum Monte Carlo density functional theory characterization of 2-cyclopentenone and 3-cyclopentenone formation from 0(3 P) + cyclopentadiene." In Quantum Monte Carlo. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00130.

Full text
Abstract:
Abstract One of the myriad reactions of interest in the combustion of motor fuels is the addition of an oxygen atom in the 3 P state to cyclopentadiene. The generally accepted mechanism for the reaction begins with addition of the atom to a double bond, and formation of one or the other of two triplet diradicals depending on the point of addition. These can both undergo intersystem crossing to form singlet diradicals which pass through different transition states to the product, 2- or 3-cyclopentenone. In this study possible reaction pathways were investigated using a variety of electronic str
APA, Harvard, Vancouver, ISO, and other styles
4

Moussi Sofiane and Ouamerali Ourida. "Comparative study between ONIOM, ab initio and DFT methods, application: α and β 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.

Full text
Abstract:
The ONIOM method was used to reproduce geometrical parameters, atomic charges, dipole moment for α and β 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.
APA, Harvard, Vancouver, ISO, and other styles
5

Regulska E., Samsonowicz M., Świsłocka R., and Lewandowski W. "Theoretical and experimental studies on alkali metal phenoxyacetates." In Advances in Biomedical Spectroscopy. IOS Press, 2013. https://doi.org/10.3233/978-1-61499-184-7-227.

Full text
Abstract:
Optimized geometrical structures of alkali metal phenoxyacetates were obtained using B3LYP/6-311++G**method. Geometric and magnetic aromaticity indices, dipole moments and energies were calculated. Atomic charges on the atoms of phenoxyacetic acid molecule and its alkali metal salts were calculated by Mulliken, APT (Atomic Polar Tensor), NPA (Natural Population Analysis), MK (Merz–Singh–Kollman method) and ChelpG (Charges from electrostatic potentials using Grid based method) methods. The theoretical wavenumbers and intensities of IR as well as chemical shifts in NMR spectr
APA, Harvard, Vancouver, ISO, and other styles
6

Gupta, Sakshi, and Seema Joshi. "Toxicology Studies of Anisole and Glyoxylic Acid Derivatives by Computational Methods." In Computational Toxicology for Drug Safety and a Sustainable Environment. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815196986123010010.

Full text
Abstract:
Toxicology is a domain imbricating biology, chemistry, pharmacology, and medicine that involves observing and analyzing inauspicious consequences of chemical exposure on living beings thus identifying and manifesting toxins and toxicants. Progress in computer sciences and hardware in combination with equally remarkable growth in molecular biology and chemistry are providing toxicology with a reigning new tool case. This tool case of computational models assures to enhance the efficacy by which the hazards and risks of environmental chemicals are driven. In this study, we investigated two compo
APA, Harvard, Vancouver, ISO, and other styles
7

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
8

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
9

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
10

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.

Full text
Abstract:
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.
APA, Harvard, Vancouver, ISO, and other styles

Conference papers on the topic "B3LYP method"

1

Vijayalakshmi, P. R., and R. Rajalakshmi. "Inhibition of Mild Steel Corrosion Using Aqueous Extract of COcos Nucifera L. Peduncle in Acidic Solutions and Their Adsorption Characteristics." In CORROSION 2013. NACE International, 2013. https://doi.org/10.5006/c2013-02303.

Full text
Abstract:
Abstract Cocos nucifera L. peduncle (CNP) extract, obtained from destructive distillation, as a possible source of green inhibitor, for the corrosion of mild steel in 1 M HCl was evaluated using mass loss method, potentiodynamic polarization technique, and electrochemical impedance spectroscopy (EIS). The inhibition efficiency was found to change with variation in concentration of the inhibitor, time of immersion, and temperature. The adsorption of the inhibitor molecule onto the metal surface was found to obey El-Awady kinetic thermodynamic and Frumkin adsorption isotherm. The activation ener
APA, Harvard, Vancouver, ISO, and other styles
2

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
3

Başoǧlu, Adil, Davut Avci, and Yusuf Atalay. "Determination of The Optical Constants of Ethene-1,1,2,2-Tetrayltetramethylene Tetrahiocyanate By Hartree-Fock And Density Functional Method (B3LYP)." In SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP, 2007. http://dx.doi.org/10.1063/1.2733418.

Full text
APA, Harvard, Vancouver, ISO, and other styles
4

Babkov, Lev M., Jan Baran, Nadejda A. Davydova, A. Pietraszko, and Kirill E. Uspenskiy. "Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method." In SPIE Proceedings, edited by Vladimir L. Derbov, Leonid A. Melnikov, and Lev M. Babkov. SPIE, 2006. http://dx.doi.org/10.1117/12.696914.

Full text
APA, Harvard, Vancouver, ISO, and other styles
5

Yoshioka, Yasunori, George Maroulis, and Theodore E. Simos. "Applications of B3LYP Method for Enzyme Reactions: O[sub 2] Reduction by Cytochrome c Oxidase and Ubiquinol Oxidation by Cytochrome bc[sub 1] Complex." In Computational Methods in Science and Engineering. AIP, 2007. http://dx.doi.org/10.1063/1.2827025.

Full text
APA, Harvard, Vancouver, ISO, and other styles
6

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
7

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.

Full text
APA, Harvard, Vancouver, ISO, and other styles
8

Cangussu, Arthur Henrique Magela, and Leonardo Baptista. "Estudo teórico da nitração de anéis aromáticos em fase gasosa." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2002. http://dx.doi.org/10.21826/viiiseedmol202013.

Full text
Abstract:
Nitro-aromatics compounds are more toxic and cancerous than their aromatics parents. Unfortunately, these compounds were identified in Diesel engines emissions and in particulate matter collected in urban areas. By these reasons, the present project aims to investigate the gas phase mechanism of the aromatic nitration following two proposals found in the literature. The proposed mechanisms have been studied by methods based on density functional theory: M06-2X, B3LYP and B2PLYP. Further, the electronic energy of all molecules that take part in the mechanism has been corrected by CCSD(T) method
APA, Harvard, Vancouver, ISO, and other styles
9

Quattrociocchi, Daniel Garcez Santos, Antonio Rafael de Oliveira, Douglas da Motta Pio, and Vinicius Rangel Campos. "Estudo teórico da formação da isatina e de seus derivados dimetoxilados pelo método Sandmeyer." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020109.

Full text
Abstract:
Isatin has been attracted the researchers attention due the structural versatility and can be used to synthesized other molecules with pharmacological activities. The Sandmeyer method is one of the most common methods for the synthesis of this molecule. Where the reaction with from aniline with chloral hydrate and hydroxyl amine occurs with good yield. When the same reaction is performed with dimethoxylated aniline show low yield or is not observed experimentally. These observations motivate this work and the justification for these facts are given in terms of thermodynamic parameters and by t
APA, Harvard, Vancouver, ISO, and other styles
10

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles

Reports on the topic "B3LYP method"

1

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.

Full text
Abstract:
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 > 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–
APA, Harvard, Vancouver, ISO, and other styles
2

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.

Full text
Abstract:
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
APA, Harvard, Vancouver, ISO, and other styles
You might also be interested in the extended bibliographies on the topic 'B3LYP method' for particular source types:
Journal articles
We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!

To the bibliography