Relevant bibliographies by topics / DFT-HF

Contents

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

Academic literature on the topic 'DFT-HF'

Author: Grafiati
Published: 2 June 2025
Last updated: 31 July 2025

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Journal articles on the topic "DFT-HF"

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Santra, Golokesh, and Jan M. L. Martin. "Pure and Hybrid SCAN, rSCAN, and r2SCAN: Which One Is Preferred in KS- and HF-DFT Calculations, and How Does D4 Dispersion Correction Affect This Ranking?" Molecules 27, no. 1 (2021): 141. http://dx.doi.org/10.3390/molecules27010141.

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Using the large and chemically diverse GMTKN55 dataset, we have tested the performance of pure and hybrid KS-DFT and HF-DFT functionals constructed from three variants of the SCAN meta-GGA exchange-correlation functional: original SCAN, rSCAN, and r2SCAN. Without any dispersion correction involved, HF-SCANn outperforms the two other HF-DFT functionals. In contrast, among the self-consistent variants, SCANn and r2SCANn offer essentially the same performance at lower percentages of HF-exchange, while at higher percentages, SCANn marginally outperforms r2SCANn and rSCANn. However, with D4 dispers
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Masan, Samuel E. P. P., Fitri N. Febriana, Andi H. Zaidan, Ira Puspitasari, and Febdian Rusydi. "Evaluation of the Electronic Structure Resulting from ab-initio Calculations on Simple Molecules Using the Molecular Orbital Theory." Jurnal Penelitian Pendidikan IPA 7, no. 1 (2021): 107. http://dx.doi.org/10.29303/jppipa.v7i1.545.

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Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical problems. This study uses the Molecular Orbital Theory (MOT) to evaluate the electronic structure of five diatomic molecules generated by HF and DFT calculations. The evaluation provides an explanation of how the orbitals of a molecule come to be and how this affects the calculation of the physical quantities of the molecule. The evaluation is obtained after comparing the orbital wave functions calculated by MOT, HF, and DFT. This study found that the nature of the Highest Occupied Molecular Orbital
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Apriliyanto, Yusuf Bramastya, and Naufan Nurrosyid. "Comparative Analysis of Electronic Structures Calculations: A Simple Test Case Set for Kohn-Sham Density Functional Theory and Hartree-Fock Methods." Indonesian Journal of Chemical Studies 2, no. 2 (2023): 54–60. http://dx.doi.org/10.55749/ijcs.v2i2.33.

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A comparative analysis on the performance of Kohn-Sham density functional theory (KS-DFT) and Hartree-Fock (HF) methods to obtain reliable energy and electronic properties has been performed in this study using a simple test case. It is crucial to re-emphasize the key differences between these methods to address common conceptual difficulties that occur among freshmen studying basic computational chemistry. The results suggested that the eigenvalue theorem in determining ionization potential could be well implemented in the HF but not in the KS-DFT method. The total energy difference between i
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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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Avcı, Davut, Adil Başoğlu, and Yusuf Atalay. "Density Functional Theory and ab initio Hartree-Fock Calculations of Molecular Structure and Vibrational Spectra of Anilinium Nitrate." Zeitschrift für Naturforschung A 63, no. 10-11 (2008): 712–20. http://dx.doi.org/10.1515/zna-2008-10-1115.

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The molecular geometry, vibrational frequencies, infrared intensities, Raman scattering activities and several thermodynamic parameters of anilinium nitrate in the ground state have been calculated by both Hartree-Fock (HF) and three density functional theory (DFT) methods (B3LYP, BLYP and B3PW91) using the 6-31G(d) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray structure. The optimized geometric bond lengths are described very well by the HF method while bond angles are reproduced more accurately by the DFT methods. Compariso
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Bailey, William C. "DFT and HF–DFT calculations of quadrupole coupling constants in molecules." Chemical Physics 252, no. 1-2 (2000): 57–66. http://dx.doi.org/10.1016/s0301-0104(99)00342-0.

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Mohandass, P., S. Perumal, S. T. R. Dhanasekaran, P. Padmavathi, and K. K. Mothilal. "Spectroscopic Investigations, Computational Studies and Molecular Properties of Naphthalene Derivatives." Shanlax International Journal of Arts, Science and Humanities 9, S1-May (2022): 47–69. http://dx.doi.org/10.34293/sijash.v9is1-may.5944.

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Theoretical studies have been carried out on bio active molecules such as Naphthalene (npa) and its derivatives naphthalene-2-sulfonic acid (nsa) and 1-nitroso-2-naphthol (nnol) using both Ab initio HF and DFT-B3LYP methods with 6-311++G(d,2p) basis sets. The geometrical parameters, molecular properties and vibrational spectra of nsa, nnol and npa were calculated and analyzed. Geometrical optimizations of the nsa, nnol and npa molecules were done by Density Functional Theory (DFT) using the B3LYP function and Hartree-Fock (HF) level with 6-311++G(d,2p) basis set. The optimized molecular geomet
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Pervaiz, Shamiala, M. Usman Saeed, Hazrat Ali, Y. Saeed, Aamir Khan, and Yousef Mohammed Alanazi. "Monolayer CuBr-based gas sensor to detect habitat and industry-relevant molecules with high sensitivity and selectivity: a first-principles study." RSC Advances 15, no. 20 (2025): 16076–87. https://doi.org/10.1039/d4ra06492e.

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The adsorption characteristics of some environmental gas molecules (HF, CO, CO2, SO2, H2S, NH3, NO and NO2) on the surface of a CuBr monolayer have been studied using DFT+U calculations with Grimme scheme DFT-D2.
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Djemil, Rayenne, Ouassila Attoui-Yahia та Djameleddine Khatmi. "DFT-ONIOM study of the dopamine–β-CD complex: NBO and AIM analysis". Canadian Journal of Chemistry 93, № 10 (2015): 1115–21. http://dx.doi.org/10.1139/cjc-2014-0481.

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In this work, we conducted a systematic search of the minimum energy of a dopamine–β-cyclodextrin complex via different ONIOM approaches using both mixed (DFT-HF) and nonmixed (DFT-DFT) combinations. Different density functionals were employed: B3LYP, MPW1PW91, M05-2X, M06-2X, and ωB97X-D. Two different basis sets were used on the dopamine–β-cyclodextrin complex; a lower basis set (3-21G*) is used on β-cyclodextrin and a higher basis set (6-31G(d)) is used on dopamine. To fulfill this task, complexation and deformation energies were determined. The relative performance of these functionals was
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A. Ibrahim, Ammar, and Mohammed Khahtan Hasan. "Theoretical Calculations of pKa Values for Substituted Carboxylic Acid." NTU Journal of Pure Sciences 1, no. 1 (2021): 19–26. http://dx.doi.org/10.56286/ntujps.v1i1.142.

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Six different methods of determination have been used for studying ten derivatives of carboxylic compounds. Semi-empirical (AM1 and PM3), Hartree Fock (HF/STO-3G and HF/3-21G), and Density Function Theory (DFT/STO-3G and DFT/6-31G) were employed to calculate many physical theoretical parameters. The calculated data were correlated with experimental values of pKa using different regression(enter, stepwise and simple regression). Depending on the Fisher values, (HF/STO-3G) was shown as the best method for predicted of the pKa data compare to the (PM3) method using enter method. While (HF/3-21G)m
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Dissertations / Theses on the topic "DFT-HF"

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Burdakova, Daria. "Algorithm for solving the eigenvalue reponse equation to obtain excitation energies." Thesis, Linköpings universitet, Institutionen för fysik, kemi och biologi, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-127535.

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Light-matter interactions lead to a variety of interesting phenomena, for example photosynthesis which is a process fundamental to life on earth. There exists many different spectroscopic methods to measure light-matter interactions, for example UV/Vis spectroscopy, that can provide information about electronically excited states. However, numerical methods and theory are important to model and gain understanding of these experiments. Quantum chemistry provides that understanding, giving the possibility to numerically calculate molecular properties like excitation energies. The aim of this the
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Sert, Yusuf Ucun Fatih. "Hatree-Fock (HF) ve Yoğunluk Fonksiyon Teori (DFT) metotlarıyla 2-, 3- ve 4- Triflorometilbenzaldehit moleküllerinin titreşimsel analizleri ve moleküler yapıları /." Isparta : SDÜ Fen Bilimleri Enstitüsü, 2008. http://tez.sdu.edu.tr/Tezler/TF01170.pdf.

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Pinto, Melissa Fabíola Siqueira. "Estudo químico-quântico de propriedades estruturais e eletrônicas de oligofluorenos com potenciais aplicações tecnológicas." Universidade de São Paulo, 2007. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-14042008-104809/.

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Nesta tese foi analisada a evolução das propriedades eletrônicas e estruturais de oligômeros do fluoreno e de dois derivados, relacionada com a inserção gradativa de unidades monoméricas, utilizando-se os métodos de química quântica semi-empríricos, ab initio Hartree-Fock e Teoria do Funcional da Densidade (DFT). Para tal finalidade, foram realizadas análises metodológicas assaz detalhadas com os monômeros e dímeros (fluoreno, FF e TFFF), cujos resultados mostraram que os métodos semi-empíricos AM1 e PM3 são inadequados para descrever as distribuições das cargas derivadas do potencial eletrost
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Oladiran, Oladun. "Computational Quantum Study of Intermediates Formed During the Partial Oxidation of Melatonin." Digital Commons @ East Tennessee State University, 2020. https://dc.etsu.edu/etd/3745.

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Melatonin is a neurohormone produced by the pineal gland in the brain. It functions as an antioxidant to scavenge free radicals. Free radicals are reactive species; they often oxidize the cells leading to oxidative stress which may lead to severe health complications. Reaction of melatonin with free radicals is known to be stepwise, as such the stability of the intermediates can be examined. Thus, the possibility of using melatonin as an in vivo spin trap can be determined. Spin traps allow characterization of unstable radical species using electron spin resonance spectroscopy. In this researc
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Warden, Constance E. "Computational Quantum Chemistry Studies of the Stabilities of Radical Intermediates Formed During the Oxidation of Melatonin." Digital Commons @ East Tennessee State University, 2016. https://dc.etsu.edu/etd/3135.

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Melatonin, a nontoxic natural antioxidant, is of interest as a possible spin trap for use in spectroscopic methods to observe and identify short-lived free radicals, which have been linked to oxidative stress that may result in serious health problems. However, the reaction mechanisms for the oxidation of melatonin to form the product N1-acetyl-N2-formyl-5-methoxykynuramine are still not well understood. Computational quantum chemistry studies have been done on four proposed reaction mechanisms, involving the following major intermediate structures: a dioxetane, an epoxide, a melatonin radical
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Vaiss, Viviane da Silva. "Investigação dos mecanismos de reação de H2O, HF e sarin com hidróxidos lamelares por cálculos ab initio." Universidade Federal de Juiz de Fora (UFJF), 2011. https://repositorio.ufjf.br/jspui/handle/ufjf/4469.

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Submitted by Renata Lopes (renatasil82@gmail.com) on 2017-05-10T15:19:03Z No. of bitstreams: 1 vivianedasilvavaiss.pdf: 3626163 bytes, checksum: 3a5c810252b870e4922ae7564819b604 (MD5)<br>Approved for entry into archive by Adriana Oliveira (adriana.oliveira@ufjf.edu.br) on 2017-05-17T15:10:36Z (GMT) No. of bitstreams: 1 vivianedasilvavaiss.pdf: 3626163 bytes, checksum: 3a5c810252b870e4922ae7564819b604 (MD5)<br>Made available in DSpace on 2017-05-17T15:10:36Z (GMT). No. of bitstreams: 1 vivianedasilvavaiss.pdf: 3626163 bytes, checksum: 3a5c810252b870e4922ae7564819b604 (MD5) Previous issue
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Camargo, Ademir João. "Estudo químico-quântico ab initio e semi-empírico de compostos inorgânicos e orgânicos com possíveis aplicações tecnológicas." Universidade de São Paulo, 2001. http://www.teses.usp.br/teses/disponiveis/75/75131/tde-05062002-152354/.

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Longa vida útil, alta densidade de energia, segurança ambiental, baixo custo, por-tabilidade e confiabilidade são requisitos exigidos pela moderna sociedade na produção das baterias. As baterias recarregáveis de lítio usando soluções eletrolíticas com solventes apróticos atendem, em princípio, estes requisitos. Ao se usar uma solução eletrolítica for-mada por LiPF6, etilenocarbonato (EC) e dietilcarbonato (DEC) a separação de fase começa em cerca de –220C. Se o DEC for substituído pelo metiletilcarbonato (MEC) o início da separação de fase cai para –400C. Este é um bom resultado para aplicaçõe
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Bullins, Kenneth Wayne. "Potential Energy Surface around the Tropylium Ion." Digital Commons @ East Tennessee State University, 2005. https://dc.etsu.edu/etd/1044.

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The formation of the tropylium ion, C7H7+, in the mass spectrum of toluene is a chemical process that has been studied extensively in the past. The advances in computational power of personal computers have made the investigation of the pathway to form this ion and its subsequent decomposition feasible at a fairly high level of theory. The calculations that we performed were at the HF/6-31G (d, p) and the B3LYP/6-311++G (2d) levels. This work will show areas of the potential energy surface around the highly symmetric tropylium ion to give a glance of possible mechanisms for its formation and
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MARTINS, L. S. C. "Conjunto de bases Gaussianas aumentado de qualidade quádrupla zeta de valência para os átomos K e Sc-Kr: aplicação em cálculos HF, MP2 e DFT de propriedades elétricas moleculares." Universidade Federal do Espírito Santo, 2013. http://repositorio.ufes.br/handle/10/7450.

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Made available in DSpace on 2018-08-01T22:29:39Z (GMT). No. of bitstreams: 1 tese_6761_Dissertação Mestrado Lucas Sousa.pdf: 547187 bytes, checksum: 967248ba36be2e57c3518286cc6f52d0 (MD5) Previous issue date: 2013-08-06<br>Conjunto de bases Gaussianas aumentado de qualidade quádrupla zeta de valência mais funções de polarização para os átomos de K e de Sc até Kr é apresentado. Ele foi construído a partir do conjunto não aumentado para todos os elétrons pela adição de funções difusas (simetrias s, p, d, f, g e h), que foram otimizadas para o estado fundamental dos ânions. A partir desse conju
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Schultz, Spencer Albert. "An Investigation into the Use of Density Functional Theory (DFT) Calculations for Predicting Vibrational Transitions for Perfluroinated Sulfonic Acid (PFSA) Ionomer Membranes." Thesis, Virginia Tech, 2019. http://hdl.handle.net/10919/87470.

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Perfluorinated sulfonic acid (PFSA) ionomer membranes demonstrate great potential for use in proton exchange membrane fuel cells (PEMFCs) due to their favorable electronic properties and excellent efficiency. However, the assignment of key vibrational transitions such as the symmetric sulfonate and ether stretches is not yet fully understood depriving researchers of a quick and simple technique for analyzing morphological changes. The symmetric sulfonate stretch could be used to track changes in the ionic clusters formed within the membrane while the ether stretch will provide insight into the
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Book chapters on the topic "DFT-HF"

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Helgaker, Trygve, and Magdalena Pecul. "Spin-Spin Coupling Constants with HF and DFT Methods." In Calculation of NMR and EPR Parameters. Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527601678.ch7.

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Mora, M. A., and M. A. Mora-Ramírez. "Small Rhodium Clusters: A HF and DFT Study–III." In Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-74582-4_12.

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Sušnik, Tomaž, and Aleš Zupan. "Pressure-Induced Phase Transitions In Alkali Halides: Hf and Dft Study." In Electron Correlations and Materials Properties. Springer US, 1999. http://dx.doi.org/10.1007/978-1-4615-4715-0_31.

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Takabe, Hideaki. "Theoretical Model of Dense Plasmas." In Springer Series in Plasma Science and Technology. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-45473-8_8.

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AbstractIn the dawn of quantum mechanics, scientists had challenged to formulate the equation of many-electron system, such as atom and solid matter, just after the success of Schrodinger equation to explain a hydrogen atom. It is found, however, that a system of multi-electron requires the self-consistent treatment of exchange interaction stemming from Pauli exclusive principle.In 1930s, Hartree and Fock has derived the equation with use of Slater determinant. It is called Hartree-Fock (HF) equation. This is the equation for many-electron system and if we can solve it, almost exact solution i
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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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Bespalov, Dmitry V., Olga A. Golovanova, and Dmitry N. Kugaevskikh. "Calcium and Magnesium Glutamates: Structure Calculations and IR Spectra by HF and DFT Methods." In Springer Proceedings in Earth and Environmental Sciences. Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-40470-2_7.

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Kavitha, Helen P., Lydia Rhyman, and Ponnadurai Ramasami. "8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods." In Density Functional Theory, edited by Ponnadurai Ramasami. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-008.

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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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Autschbach, Jochen. "Self-consistent Field Orbital Methods." In Quantum Theory for Chemical Applications. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780190920807.003.0008.

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This chapter discusses the concepts underlying the Hartree-Fock (HF) electronic structure method. First, it is shown how the energy expectation value is calculated for a Slater determinant (SD) wavefunction in the case of orthonormal orbitals. This leads to the definition of the electron repulsion integrals (ERIs). Next, the energy is minimized subject to the orthonormality constraints. This leads to the HF equation for the orbitals. The HF orbital energies are Langrange multipliers representing the constraints. An unknown set of orbitals can be determined from an initial guess via a self-cons
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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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Conference papers on the topic "DFT-HF"

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Kumar, Sarvendra, and M. Yadav. "Uv-Vis studies and quantum analysis of 2,3,5,6-Tetramethyl-1, 4-Benzoquinone using HF and DFT method." In The International Conference on Communication and Computing Systems (ICCCS-2016). CRC Press, 2016. http://dx.doi.org/10.1201/9781315364094-128.

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Andreu, R., M. J. Blesa, S. Franco, et al. "Ab Initio HF and DFT Calculation of the Second Order NLO Response of Tetrathiafulvalene and 1,3-Dithiole Derivatives." In COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1. AIP, 2007. http://dx.doi.org/10.1063/1.2836075.

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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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Bolognani, S., S. Calligaro, R. Petrella, and M. Tursini. "Sensorless control of IPM motors in the low-speed range and at stand-still by HF-injection and DFT processing." In 2009 IEEE International Electric Machines and Drives Conference (IEMDC). IEEE, 2009. http://dx.doi.org/10.1109/iemdc.2009.5075411.

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