Relevant bibliographies by topics / DFT-Computational study

Contents

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

Academic literature on the topic 'DFT-Computational study'

Author: Grafiati
Published: 4 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "DFT-Computational study"

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Niskanen, Mika, Pipsa Hirva, and Matti Haukka. "Computational DFT Study of Ruthenium Tetracarbonyl Polymer." Journal of Chemical Theory and Computation 5, no. 4 (2009): 1084–90. http://dx.doi.org/10.1021/ct800407h.

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Pavelka, Matěj, and Jaroslav V. Burda. "Computational study of redox active centres of blue copper proteins: a computational DFT study." Molecular Physics 106, no. 24 (2008): 2733–48. http://dx.doi.org/10.1080/00268970802672684.

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Demirtaş, G., N. Dege, H. İçbudak, Ö. Yurdakul, and O. Büyükgüngör. "Experimental and DFT computational study on hexaaquamagnesium(II) acesulfamate." Acta Crystallographica Section A Foundations of Crystallography 67, a1 (2011): C684. http://dx.doi.org/10.1107/s0108767311082675.

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Pejov, Ljupčo, Viktor Stefov, and Bojan Šoptrajanov. "DFT computational and experimental study of indole continuum solvation." Vibrational Spectroscopy 19, no. 2 (1999): 435–39. http://dx.doi.org/10.1016/s0924-2031(98)00089-7.

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De Proft, Frank, and Paul Geerlings. "Conceptual and Computational DFT in the Study of Aromaticity." Chemical Reviews 101, no. 5 (2001): 1451–64. http://dx.doi.org/10.1021/cr9903205.

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Vianello, Robert, and Zvonimir B. Maksić. "Aromaticity of Rees-type hydrocarbons—a DFT computational study." Structural Chemistry 18, no. 6 (2007): 821–26. http://dx.doi.org/10.1007/s11224-007-9233-3.

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Dai, Bai-Qing, Gui-Ling Zhang, and Jing-Xiang Zhao. "A DFT/B3LYP Computational Study of Boron-Nitride Nanotubes." Journal of the Chinese Chemical Society 50, no. 3B (2003): 525–28. http://dx.doi.org/10.1002/jccs.200300077.

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Schirowski, Milan, Christoph Tyborski, Janina Maultzsch, Frank Hauke, Andreas Hirsch, and Jakub Goclon. "Reductive diazotation of carbon nanotubes: an experimental and theoretical selectivity study." Chemical Science 10, no. 3 (2019): 706–17. http://dx.doi.org/10.1039/c8sc03737j.

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Cardia, R., G. Cappellini, E. Pinna, M. V. Tiddia, and G. Mula. "Optical and Electronic Properties of Monomers of Eumelanin: A DFT and TD-DFT Computational Study." Optics and Photonics Journal 06, no. 08 (2016): 41–47. http://dx.doi.org/10.4236/opj.2016.68b008.

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Pati, Avik Kumar, Santosh J. Gharpure, and Ashok K. Mishra. "Substituted diphenyl butadiynes: a computational study of geometries and electronic transitions using DFT/TD-DFT." Physical Chemistry Chemical Physics 16, no. 27 (2014): 14015. http://dx.doi.org/10.1039/c4cp00580e.

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Dissertations / Theses on the topic "DFT-Computational study"

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Yu, Liwen. "A Computational Study on 18+δ Organometallics". Thesis, University of North Texas, 2002. https://digital.library.unt.edu/ark:/67531/metadc3101/.

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The B3LYP density functional has been used to calculate properties of organometallic complexes of Co(CO)3 and ReBr(CO)3, with the chelating ligand 2,3-bisphosphinomaleic anhydride, in 19- and 18-electron forms. The SBKJC-21G effective core potential and associated basis set was used for metals (Co/Re) and the 6-31G* basis set was used for all other elements. The differences of bond angles, bond distances, natural atomic charges and IR vibrational frequencies were compared with the available experimental parameters. The differences between the 19- and 18-electron systems have been analyzed.
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Cui, Zhihao. "Experimental and DFT Computational Study of the Electroreduction of Acetaldehyde on Copper and Gold." The Ohio State University, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu1618311775442498.

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Silvestrini, Filippo. "A DFT study on chemodivergent preparation of piperidinic and morpholinic heterocycles." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2020. http://amslaurea.unibo.it/20660/.

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The topic of this thesis is the DFT computational study of the mechanisms for the synthesis of chiral 3,4,5-trisubstituted piperidines and 2,6-disubstituted morpholines. The goal of this synthesis is to use, the same substrate containing two electrophilic sites: an α,β-unsaturated ester and a ketone, which evolve according to the nucleophile used (cyanide, phenyl sulfide) through different addition and cyclization reactions. A quaternary ammonium salt is used as a catalyst for these reactions, which leads to a diastereoisomeric excess both for the reactions of morpholine and piperidine product
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Liu, Cong. "Transition Metal Mediated C-o Bond Cleavage: From Co2 Activation to Lignin Degradation." Thesis, University of North Texas, 2013. https://digital.library.unt.edu/ark:/67531/metadc283790/.

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CO2 activation and conversion mediated by transition metal (TM) catalysts were investigated. Homogeneous catalysis of the reverse water gas shift reaction CO2+H2→H2O+CO was studied as a means to reduce CO2.  β-diketiminato metal models L'MI ( L' =C3N2H5-; M = first-row TMs) were considered as potential catalysts. The thermodynamics of prototypical reaction pathways were simulated using B3LYP/aug-cc-pVTZ. Results show that middle series metal complexes result in more thermodynamically favorable properties; therefore, more detailed thermodynamic and kinetic studies were carried out for Mn, Fe, a
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Arumugam, Krishnamoorthy. "Redox chemistry of actinyl complexes in solution : a DFT study." Thesis, University of Manchester, 2012. https://www.research.manchester.ac.uk/portal/en/theses/redox-chemistry-of-actinyl-complexes-in-solution-a-dft-study(ff09f316-847e-498e-a046-1db7bb4c6758).html.

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The chemistry of actinides in solution is a very important aspect of the nuclear fuel cycle, especially as the energy needs of the world continue to increase. However, the radio-active nature of the actinides makes experimentation very difficult and dedicated expensive instruments are required. In addition, the disposal of radio-active waste materials requires a proper understanding of their chemistry at a molecular level. To tackle the problem, and to underpin the experimental studies, in this thesis we have studied the redox chemistry and disproportionation mechanism of actinyl complexes in
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Cases, Amat Montserrat. "Single and multiple addition to C60. A computational chemistry study." Doctoral thesis, Universitat de Girona, 2003. http://hdl.handle.net/10803/8025.

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Des del seu descobriment, a la molècula C60 se li coneixen una varietat de derivats segons el tipus de funcionalització amb propietats fisicoquímiques específiques de gran interès científic. Una sel·lecció de derivats corresponents a addicions simple o múltiple al C60 s'ha considerat en aquest treball d'investigació. L'estudi a nivell de química computacional de diversos tipus d'addició al C60 s'han portat a terme per tal de poder donar resposta a aspectes que experimentalment no s'entenen o són poc clars.<br/>Els sistemes estudiats en referència a l'addició simple al C60 han estat en primer l
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Ullah, Habib. "First-principles density functional theory study of novel materials for solar energy conversion and environment applications." Thesis, University of Exeter, 2018. http://hdl.handle.net/10871/32949.

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To design an efficient solar energy conversion device, theoretical input is extremely important to provide the basic guideline for experimental scientists, to fabricate the most efficient, cheap, and stable device with less efforts. This desire can be made possible if computational scientist use a proper theoretical protocol, design an energy material, then the experimentalist will only invest weeks or months on the synthetic effort. This thesis highlights my recent efforts in this direction. Monoclinic BiVO4 is has been using as a photocatalyst due to its stability, cheap, easily synthesizabl
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Presti, Davide. "Quantum computational methodologies for the study of molecular crystals." Thesis, Paris 6, 2015. http://www.theses.fr/2015PA066101/document.

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Les cristaux moléculaires présentent des applications importantes dans l'électronique/l'optoélectronique, les systèmes 'host-guest', ou encore pour des systèmes mécaniques photo-actifs.Les propriétés mentionnées ci-dessus sont sensiblement affectées par le polymorphisme, qui influence le comportement de chaque composé présent dans une forme cristalline définie. Ce phénomène est rendu difficile à étudier de par la présence d'interactions de dispersion et/ou liaisons hydrogène.Avec l'objectif de décrire précisément ces interactions, et pour prédire des propriétés électroniques, une approche de m
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Fernández, Villanueva Estefanía. "Theoretical Study of the Geometrical, Electronic and Catalytic properties of Metal Clusters and Nanoparticles." Doctoral thesis, Universitat Politècnica de València, 2020. http://hdl.handle.net/10251/135277.

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[ES] Dado su tamaño subnanométrico, los clusters metálicos están regidos por el confinamiento cuántico, lo que les hace más "moleculares" y menos "metálicos". En consecuencia, manifiestan propiedades que difieren con respecto a las de partículas más grandes del mismo elemento, y que a menudo son ventajosas para la catálisis de reacciones específicas. Además, su menor tamaño los hace más económicos, con una mayor superficie expuesta. Todo ello hace que los clusters sean opciones muy interesantes en catálisis, y su estudio, síntesis y aplicación ha crecido continuamente desde su descubrimiento e
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Ozbek, Murat Olus. "Computational Study Of Ethylene Epoxidation." Phd thesis, METU, 2011. http://etd.lib.metu.edu.tr/upload/12613856/index.pdf.

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This work computationally investigates the partial oxidation of ethylene (i.e. ethylene epoxidation) using periodic Density Functional Theory (DFT) on slab models that represent the catalyst surfaces. The mechanical aspects of the reaction were investigated on silver surfaces, which are industrially applied catalysts, for a wide range of surface models varying from metallic surfaces with low oxygen coverage to oxide surfaces. For comparison, the metallic and oxide phases of copper and gold were also studied. On these surfaces, the reaction paths and the transition states along these paths for
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Book chapters on the topic "DFT-Computational study"

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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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Ranjan, Prabhat, and Preeti Nanda. "Computational Study of Small Germanium Clusters Gen (n = 1–6): a DFT Approach." In Lecture Notes in Electrical Engineering. Springer Nature Singapore, 2024. http://dx.doi.org/10.1007/978-981-97-5866-1_24.

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Tshilande, Neani, and Liliana Mammino. "Ab Initio and DFT Computational Study of Myristinin A and a Structurally Related Molecule." In Advances in Quantum Systems in Chemistry, Physics, and Biology. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-34941-7_11.

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Thanmayalaxmi, D., A. Suvitha, P. Sakthivel, et al. "Quantum Computational and Spectroscopic Investigation (UV), MEP, HOMO-LUMO, Pharmacokinetic Studies of Meloxicam: A DFT Study." In Springer Proceedings in Physics. Springer Nature Switzerland, 2024. https://doi.org/10.1007/978-3-031-69970-2_8.

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Fiuza, Sónia, Ana M. Amado, Luis A. E. Batista de Carvalho, and M. Paula M. Marques. "Performance of Different DFT/ECP Combinations in the Study of Platinum Anticancer Drugs." In Advances in Computational Methods in Sciences and Engineering 2005 (2 vols). CRC Press, 2022. http://dx.doi.org/10.1201/9780429077166-45.

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Jameh-Bozorghi, Saeed, Davood Nori-Shargh, Romina Shakibazadeh, and Farzad Deyhimi. "DFT Study and NBO (Natural Bond Orbital) Analysis of the Mutual Interconversion of Cumulene Compounds." In Advances in Computational Methods in Sciences and Engineering 2005 (2 vols). CRC Press, 2022. http://dx.doi.org/10.1201/9780429077166-61.

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Enrique-Romero, Joan, Albert Rimola, and Cecilia Ceccarelli. "A Combined DFT and RRKM-Based Study on the Reactivity of HCO + NH$$_2$$ on Amorphous Water Ice Surface." In Computational Science and Its Applications – ICCSA 2020. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-58814-4_42.

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Germain, Aurèle, Marta Corno, and Piero Ugliengo. "Computing Binding Energies of Interstellar Molecules by Semiempirical Quantum Methods: Comparison Between DFT and GFN2 on Crystalline Ice." In Computational Science and Its Applications – ICCSA 2021. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-86976-2_43.

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AbstractInterstellar Grains (IGs) spread in the Interstellar Medium (ISM) host a multitude of chemical reactions that could lead to the production of interstellar Complex Organic Molecules (iCOMs), relevant in the context of prebiotic chemistry. These IGs are composed of a silicate-based core covered by several layers of amorphous water ice, known as a grain mantle. Molecules from the ISM gas-phase can be adsorbed at the grain surfaces, diffuse and react to give iCOMs and ultimately desorbed back to the gas phase. Thus, the study of the Binding Energy (BE) of these molecules at the water ice g
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El-Hendawy, Morad. "A Computational Protocol for the Study and Design of Effective Organic Corrosion Inhibitors." In Handbook of Research on Corrosion Sciences and Engineering. IGI Global, 2023. http://dx.doi.org/10.4018/978-1-6684-7689-5.ch002.

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While traditional corrosion scientists design new corrosion inhibitors through structural modification and testing hundreds of compounds in the lab with practical means that are costly in terms of time and materials, successive and continuous developments in hardware and software make the design process faster and cheaper. This chapter introduces a computational protocol to differentiate the performance of organic corrosion inhibitors. On the other hand, it can be used to design new anticorrosive inhibitors. Another aim of this chapter is to correct common mistakes in conducting computational
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Tiwari, Nikita, Dinesh Kumar Mishra, and Anil Mishra. "Computational Aspects of Organochlorine Compounds: DFT Study and Molecular Docking Calculations." In Computational Toxicology for Drug Safety and a Sustainable Environment. BENTHAM SCIENCE PUBLISHERS, 2023. http://dx.doi.org/10.2174/9789815196986123010009.

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The paper and pulp industry generates enormous amounts of wastewater containing high quantities of chlorinated toxicants. These volatile organochlorine compounds are widespread toxic chemicals that may cause harmful effects on humans via interaction with human α-amino-β-carboxymuconate-ε-semialdehyde decarboxylase (hACMSD) which is a vital enzyme of the kynurenine pathway in tryptophan metabolism. It averts the accumulation of quinolinic acid (QA) and supports the maintenance of the basal Trp-niacin ratio. Herein, we report the optimization of organochlorine compounds employing density functio
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Conference papers on the topic "DFT-Computational study"

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Yun, Jun Tae, Taek Kyu Kwon, Tae Sung Kang, Kyung Lae Kim, Tae kyu Kim, and Jong Man Han. "A Critical Study on Edge Retention of Protective Coatings for a Ship Hull." In CORROSION 2005. NACE International, 2005. https://doi.org/10.5006/c2005-05016.

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Abstract The problems of early coating failure, mechanical damages, and the subsequent corrosion at and around edge areas, are a major concern of the ship’s ballast tank. These problems result directly from: exposure to very corrosive conditions, the deficient edge retention caused by surface tension, surface tension gradient, gravity-driven gradients, and coating’s shrinkage during application and the curing. During recent years, there has been an industrial trend towards the development of edge retention ability such as, using high solid or solvent-free coating materials and applying stripe
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Mubarak, Ghadeer, Chandrabhan Verma, Imad Barsoum, and Akram Al Fantazi. "Exploring the Hydrophobic Effects of Quaternary Ammonium Copolymers on Corrosion of Casing and Tubing Steel in Acidic Solution." In CONFERENCE 2025. NACE International, 2025. https://doi.org/10.5006/c2025-00015.

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Abstract The hydrophobic characteristic of corrosion inhibitors increases inhibition efficiency and lowers corrosion rates by promoting better adsorption onto metal surfaces and forming a more effective barrier against corrosive substances. In this study, three AMCs with varying hydrophobic properties were tested to examine their capacity to suppress P110 CS corrosion in 15% HCl is studied. The electrochemical studies demonstrated that AMCs with hydrophilic and hydrophobic ratios of 100, 90:10, and 80:20 showed the %IE of 87.74%, 92.12%, and 93.53%, respectively. The OCP and PDP studies demons
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Ranjan, Prabhat, Ajay Kumar, and Tanmoy Chakraborty. "Computational study of AuSin (n=1-9) nanoalloy clusters invoking DFT based descriptors." In 5TH NATIONAL CONFERENCE ON THERMOPHYSICAL PROPERTIES: (NCTP‐09). American Institute of Physics, 2016. http://dx.doi.org/10.1063/1.4945192.

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Rahimi, Rahmatollah, Morteza Moghimi, Rahim Rahimi, and Mahboube Rabbani. "DFT-TDDFT Computational Study of Three Different Chlorophyllous as Dye sensitized solar cells (DSSCs)." In The 14th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2010. http://dx.doi.org/10.3390/ecsoc-14-00436.

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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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Male, Yusthinus T., I. Wayan Sutapa, Mirella Fonda Maahury, and Fredellia Kailola. "Computational study antioxidant properties of xanthone-derivatives from mangosteen (Garcinia mangostana L.) pericarp using density functional theory (DFT)." In THE 7TH INTERNATIONAL CONFERENCE ON BASIC SCIENCES 2021 (ICBS 2021). AIP Publishing, 2023. http://dx.doi.org/10.1063/5.0113990.

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Rodrigues, Maurício Gustavo, Leonardo Talavera Campos, and Gabriel Soares Campos. "Benchmarking on H2S and SO2 molecules using the software ORCA." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202061.

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Choosing the best quantum method and basis function is sometimes difficult. It is necessary to take into account the computational costs in the same time of accuracy of the combination of quantum method and basis function. DFT methods and Pople basis set are the most common choices on molecular quantum calculation. This study makes a benchmark of DFT methods and different combinations of Pople basis sets on H2S and SO2 molecules. This choice aims decide this combination to explain better the formation on acid rain in environment, specially to high school Brazilian students. After the analysis
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Chi, Zhongran, Haiqing Liu, Shusheng Zang, Chengxiong Pan, and Meibao Zhang. "Full-Annulus URANS Study of Inlet Hot-Streak Transportation in a Four-Stage Gas Turbine." In ASME Turbo Expo 2018: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/gt2018-75596.

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Nonuniformity of combustor-exit-flow temperature, also named hot-streak, could strongly increase the complexity in unsteady flow and heat transfer of gas turbine cascades. Detailed investigation into the hot-streak transportation in multi-stage gas turbine should provide a valuable reference to both fault diagnosis of combustors based on the distribution of turbine exhaust temperature. In this study, transportation of hot-streaks inside a four-stage gas turbine was numerically investigated using three-dimensional (3D), Unsteady Reynolds Averaged Navier-Stokes equations (URANS) Computational Fl
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G, Sivaranjani, Shilpa D, and Sadasivam K. "Evaluating the Reactive Sites, Topological Analysis of the Flavone and Isoflavone Compound – A DFT Study." In The Second National Conference on Emerging Materials for Sustainable Future. Asian Research Association, 2024. http://dx.doi.org/10.54392/ara24119.

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The rapid increase of free radicals (solitary pairs of the electron) population in the human system leads to the production of oxidative stress OS, it is the foremost initiator in simulating the infinite number of diseases in the human system, such as Parkinson’s disease, Alzheimer’s disease AD, amyotrophic lateral sclerosis ALS, multiple sclerosis, depression and memory loss as well as it disturbs the cellular arrangements like lipids, proteins, lipoproteins and deoxyribonucleic acid DNA. The generation of free radical population is terminated by donating an electron to it, these electrons ar
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Onawole, Abdulmujeeb T., Ibnelwaleed A. Hussein, Musa E. M. Ahmed, Mohammed A. Saad, and Santiago Aparicio. "DFT-MD Dissolution of Oilfield Pyrite Scale using Borax." In Qatar University Annual Research Forum & Exhibition. Qatar University Press, 2020. http://dx.doi.org/10.29117/quarfe.2020.0017.

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Introduction: Oilfield scales including pyrite form in oil and gas pipelines, underground tubing, and surface equipment thus blocking the flow of fluids and hindering production. Hence, the need for the development of effective chemicals in scale dissolution and removal. Materials and methods: A computational technique known as Density Functional Theory- Molecular Dynamics (DFT-MD) was employed to investigate the use of borax in scale dissolution. This method aids the understanding at the atomic level of scale dissolution by using Quantum ATK’s virtual Nano lab and VASP for model building and
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