Relevant bibliographies by topics / DFT; Density Functional Theory; heterocycles

Contents

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

Academic literature on the topic 'DFT; Density Functional Theory; heterocycles'

Author: Grafiati
Published: 20 February 2023
Last updated: 31 July 2025

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Journal articles on the topic "DFT; Density Functional Theory; heterocycles"

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Shigemitsu, Yasuhiro, Kaori Komiya, Naoko Mizuyama, Masayori Hagimori, and Yoshinori Tominaga. "Synthesis and TDDFT Investigation of New Maleimide Derivatives Bearing Pyrrole and Indole Ring." Research Letters in Organic Chemistry 2009 (February 12, 2009): 1–5. http://dx.doi.org/10.1155/2009/413219.

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A novel series of heterocycles were obtained through the condensation reaction of 4-methylthiomaleimides with pyrroles and indoles. The newly synthesized compounds exhibit their major electronic absorption peaks ranging 435–504 nm in solution at room temperature. Time-dependent density-functional theory (TDDFT) calculations were systematically performed in order to elucidate their structure-color relationships, using a set of exchange-correlation (XC) functionals. The TDDFT computational scheme employing PCM-TDDFT/6-31+G(d,p)//DFT/6-311G(d,p) level of theory gave qualitatively satisfactory res
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LI, YUANZUO, CHAOFAN SUN, and LINPO YANG. "STRUCTURES AND SPECTROSCOPIC PROPERTIES OF THREE AROMATIC HETEROCYCLIC DYE PHOTOSENSITIZERS." Journal of Theoretical and Computational Chemistry 12, no. 06 (2013): 1350055. http://dx.doi.org/10.1142/s0219633613500557.

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The ground-state structures and absorption spectra of three dyes, carbazole, phenothiazine and diphenylamine, were studied by the density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The strong absorption peak, electron transition as well as the energy levels of molecular orbitals were obtained and compared in the gas and solvent phase. Furthermore, we further calculated the effect of the expanding conjugated bridge on the absorption spectra and the energy levels of molecular orbitals. Visualized method of charge difference density (CDD) was used to show the d
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Fernandes, Sara, João Aires-de-Sousa, Michael Belsley, and M. Raposo. "Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies." Molecules 23, no. 11 (2018): 3014. http://dx.doi.org/10.3390/molecules23113014.

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A series of π-conjugated molecules, based on pyridazine and thiophene heterocycles 3a–e, were synthesized using commercially, or readily available, coupling components, through a palladium catalyzed Suzuki-Miyaura cross-coupling reaction. The electron-deficient pyridazine heterocycle was functionalized by a thiophene electron-rich heterocycle at position six, and different (hetero)aromatic moieties (phenyl, thienyl, furanyl) were functionalized with electron acceptor groups at position three. Density Functional Theory (DFT) calculations were carried out to obtain information on the conformatio
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Kaneti, Jose, Vanya Kurteva, Milena Georgieva, et al. "Small Heterocyclic Ligands as Anticancer Agents: QSAR with a Model G-Quadruplex." Molecules 27, no. 21 (2022): 7577. http://dx.doi.org/10.3390/molecules27217577.

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G-quadruplexes (GQs) have become valid targets for anticancer studies in recent decades due to their multifaceted biological function. Herewith, we aim to quantify interactions of potential heterocyclic ligands (Ls) with model GQs. For seven 4-aminoquinazolines and three 2-heteroaryl perimidines, seven of this ten-membered group so far unknown, we use routine quantum chemical modeling. As shown in the literature, a preferred mode of interaction of heterocycles with cellular structures is stacking to exposable faces of G-quadruplexes. To exploit the energy of this interaction as a molecular des
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Ma, Yumiao, Hafiz Saqib Ali, and Aqeel A. Hussein. "A mechanistic study on the gold(i)-catalyzed cyclization of propargylic amide: revealing the impact of expanded-ring N-heterocyclic carbenes." Catalysis Science & Technology 12, no. 2 (2022): 674–85. http://dx.doi.org/10.1039/d1cy01617b.

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Density functional theory (DFT) was applied to understand the mechanistic pathway of the gold(i)-catalyzed cyclization of propargylic amide, and to reveal the impact of expanded-ring N-heterocyclic carbenes.
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Younas, Sobia, Aqdas Riaz, Haq Nawaz, et al. "Characterization of three different benzimidazolium ligands and their organo-selenium complexes by using density functional theory and Raman spectroscopy." RSC Advances 13, no. 50 (2023): 35292–304. http://dx.doi.org/10.1039/d3ra04931k.

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In this study, Raman spectroscopy along with density functional theory (DFT) calculations have been performed for characterization of three different selenium-based N-heterocyclic carbene (NHC) complexes synthesized from their respective salts.
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Velihina, Yevheniia, Nataliya Obernikhina, Stepan Pilyo, Maryna Kachaeva, Oleksiy Kachkovsky, and Volodymyr Brovarets. "In silico study of binding affinity of nitrogenous bicyclic heterocycles: fragment-to-fragment approach." Ukr. Bioorg. Acta 2020, Vol. 15, N2 15, no. 2 (2020): 49–59. http://dx.doi.org/10.15407/bioorganica2020.02.049.

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The binding affinity of model aromatic amino acids and heterocycles and their derivatives condensed with pyridine were investigated in silico and are presented in the framework of fragment-to-fragment approach. The presented model describes interaction between pharmacophores and biomolecules. Scrupulous data analysis shows that expansion of the π-electron system by heterocycles annelation causes the shifting up of high energy levels, while the appearance of new the dicoordinated nitrogen atom is accompanied by decreasing of the donor-acceptor properties. Density Functional Theory (DFT) wB97XD/
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Rifaat Taher, Sardasht, and Wali Mahood Hamad. "Synthesis, characterization, density functional theory (DFT) analysis, and mesomorphic study of new thiazole derivatives." Bulletin of the Chemical Society of Ethiopia 38, no. 6 (2024): 1827–42. http://dx.doi.org/10.4314/bcse.v38i6.25.

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This study focuses on synthesizing and characterizing a new series of organic compounds with a heterocyclic core based on sulfur (thiazole). These compounds, labeled as N-(4-(4-alkoxyphenyl) thiazol-2-yl)-1-(naphthalen-2-yl) methanimine (ATNM)n, incorporate alkoxy chains of varying lengths (CnH2n+1O, n = 2, 3, 4, 5, 6, 7, 8, 9, 10, and 12) through a multi-step process. Structural analysis using FT-IR, 1H-NMR, and 13C-NMR confirmed the composition of these compounds. Theoretical calculations using density functional theory (DFT) were carried out with the B3LYP 6-311G (d,p) basis set for the ent
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Lalanne-Tisné, Michael, Audrey Favrelle-Huret, Wim Thielemans, João P. Prates Ramalho, and Philippe Zinck. "DFT Investigations on the Ring-Opening Polymerization of Trimethylene Carbonate Catalysed by Heterocyclic Nitrogen Bases." Catalysts 12, no. 10 (2022): 1280. http://dx.doi.org/10.3390/catal12101280.

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Organocatalysts for polymerization have known a huge interest over the last two decades. Among them, heterocyclic nitrogen bases are widely used to catalyse the ring-opening polymerization (ROP) of heterocycles such as cyclic carbonates. We have investigated the ring-opening polymerization of trimethylene carbonate (TMC) catalysed by DMAP (4-dimethylaminopyridine) and TBD (1,5,7-triazabicyclo[4.4.0]dec-5-ene) as case studies in the presence of methanol as co-initiator by Density Functional Theory (DFT). A dual mechanism based on H-bond activation of the carbonyl moieties of the monomer and a b
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Li, Yan, та Zhiqiang Zhang. "Mechanism and stereoselectivity in NHC-catalyzed β-functionalization of saturated carboxylic ester". RSC Advances 9, № 14 (2019): 7635–44. http://dx.doi.org/10.1039/c8ra10262g.

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To understand the mechanism and origin of stereoselectivity of [3 + 2] annulation reaction between a carboxylic ester and an isatin catalyzed by N-heterocyclic carbene (NHC), density functional theory (DFT) calculations have been carried out.
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Dissertations / Theses on the topic "DFT; Density Functional Theory; heterocycles"

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Pearson, Stephen. "High oxidation state carbene complexes for C-H bond activation catalysis." Thesis, University of Edinburgh, 2010. http://hdl.handle.net/1842/7570.

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Chapter one is an introduction to the less common coordination and oxidation chemistry of palladium; complexes containing Pd-OR, Pd-NR2 and those in the oxidation states of +IV. An outline of PdII/IV catalysed ligand-directed oxidative functionalisation is also included. Chapter two covers the design and synthesis of a range of tethered N-heterocyclic carbene (NHC) complexes of Pd. In addition, the syntheses of a number of new tethered NHC ligands are described. The use of Density Functional Theory (DFT) to model the complexes in this thesis was explored. Chapter three describes the synthesis
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Zurek, Eva D. "Density functional theory (DFT) studies of solids and molecules." [S.l. : s.n.], 2006. http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-27968.

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Brincat, Nick. "Density functional theory investigation of the uranium oxides." Thesis, University of Bath, 2015. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.665418.

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The aim of this thesis is to provide insight into the structures and properties of the uranium oxides. As UO2 is easily oxidised during the nuclear fuel cycle it is important to have a detailed understanding of the structures and properties of the oxidation products. Experimental work over the years has revealed many stable oxides including UO2, U4O9, U3O7, U2O5, U3O8 and UO3, all with a number of different polymorphs. The oxides are broadly split into two categories, fluorite-based structures with stoichiometries in the range of UO2 to U2O5 and less dense layered-type structures with stoichio
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Reinhold, Meike. "A DFT study of organometallic reaction mechanisms." Thesis, University of York, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.247161.

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Tang, Miru. "DENSITY FUNCTIONAL THEORY STUDIES ON THE STRUCTURE AND CATALYTIC ACTIVITY OF METAL OXIDES." OpenSIUC, 2018. https://opensiuc.lib.siu.edu/dissertations/1602.

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In this dissertation, I present four projects on the fundamental study of the surface configurations and reactivity of the metal oxides using density functional theory computational method. In the first project, we studied the formaldehyde adsorption and diffusion on rutile TiO2 (110) surface. By comparing the adsorption of formaldehyde on stoichiometric and defective TiO2 surfaces under the same condition, we evaluated the effect of surface oxygen vacancy on their interaction with formaldehyde. The project involved close collaboration with Dr. Zhenrong Zhang’s group of Baylor University who s
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Jirlén, Johan, and Emil Kauppi. "Carbon Nanotube Raman Spectra Calculations using Density Functional Theory." Thesis, Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-62169.

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Utilizing density functional theory (DFT) the Vienna Ab initio Simulation Package (VASP) was used to calculate the Raman spectra for five single-walled carbon nanotubes (SWCNTs) with chiralities (4,4), (6,6), (8,0), (12,0) and (7,1). The radial breathing mode (RBM), when compared with experimental frequencies, shows good correlation. When compared to RBM:s calculated with tight binding the frequencies calculated with DFT displayed higher accuracy. The precision of G-band frequencies were inconclusive due to lack of experimental data. The frequencies did not agree well with the results from tig
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Elgammal, Karim. "Density Functional Theory Calculations of Graphene based Humidity and Carbon Dioxide Sensors." Licentiate thesis, KTH, Materialfysik, MF, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-180761.

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Graphene has many interesting physical properties which makes it useful for plenty of applications. In this work we investigate the possibility of using graphene as a carbon dioxide and humidity sensor. Carbon dioxide and water adsorbates are modeled on top of the surface of a graphene sheet, which themselves lie on one of two types of silica substrates or sapphire substrate. We evaluate the changes in the electronic and structural properties of the graphene sheet in the presence of the described adsorbates as well as the accompanying substrate. We perform the study using ab-initio calculation
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Beal, Nathan James. "Broken symmetry density functional theory studies of multinuclear manganese metalloproteins." Thesis, University of Manchester, 2017. https://www.research.manchester.ac.uk/portal/en/theses/broken-symmetry-density-functional-theory-studies-of-multinuclear-manganese-metalloproteins(37a587b1-0e91-4d9d-af74-95dd57573476).html.

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The photosynthetic water splitting reaction performed in green plants, algae and cyanobacteria is perhaps one of the most important reactions on the planet. The reaction is catalysed by a tetranuclear manganese cluster that is driven by sunlight and as such has received a high degree of interest in the context of solar fuels research. Due to the intricacy of the bioinorganic systems, the molecular mechanisms of the reactions are unknown and structural elucidation of the active sites is complicated. Computational techniques can provide considerable support in the analysis and interpretation of
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Dogaru, Daniela. "Hydrogenase Inhibition by O2: Density Functional Theory/Molecular Mechanics Investigation." Cleveland State University / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=csu1231721611.

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GRECO, CLAUDIO. "A DFT and QM/MM Investigation on Models Related to the [FeFe]-Hydrogenase Active Site." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2007. http://hdl.handle.net/10281/45775.

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In the present thesis, a theoretical investigation is described regarding hydroge- nases - enzymes that are able to catalyze the reversible oxidation of molecular hydrogen: H2 2H+ + 2e− . Such a very simple reaction could have fundamen- tal importance for the possible future development of a hydrogen-based econ- omy. However, the current approaches for molecular hydrogen oxidation imply the use of very expensive platinum-containing catalysts, while H2 production at industrial level still depends on hydrocarbons. In this framework, hydrogenases represent a model for the development of n
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Books on the topic "DFT; Density Functional Theory; heterocycles"

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Eriksson, Olle, Anders Bergman, Lars Bergqvist, and Johan Hellsvik. Density Functional Theory. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0001.

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Density functional theory (DFT) has established itself as a very capable platform for modelling from first principles electronic, optical, mechanical and structural properties of materials. Starting out from the Dirac equation for the many-body system of electrons and nuclei, an effective theory has been developed allowing for materials specific and parameter free simulations of non-magnetic and magnetic solid matter. In this Chapter an introduction will be given to DFT, the Hohenberg-Kohn theorems, the Kohn-Sham equation, and the formalism for how to deal with non-collinear magnetism.
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Michael. Schiff Base and Density Functional Theory DFT: Determining the Properties of Schiff Base Prior to Its Antimicrobial Activity Using DFT. Independently Published, 2022.

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Launay, Jean-Pierre, and Michel Verdaguer. Basic concepts. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198814597.003.0001.

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The electronic structure of molecules is described, starting from qualitative Molecular Orbital (MO) theory. After the case of simple atoms and molecules, one treats molecular solids and develops the relation between Molecular Orbital theory and band theory. In both cases, one shows that the electronic structure can influence the geometrical structure, through Jahn–Teller effects or Peierls distortion. The effect of interelectronic repulsion, the central problem of Quantum Chemistry, is put in perspective by a synthetic presentation of different approaches: Hartree–Fock Self-Consistent Field w
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Book chapters on the topic "DFT; Density Functional Theory; heterocycles"

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Elstner, Marcus, Qiang Cui, and Maja Gruden. "Density Functional Theory (DFT)." In Introduction to Statistical Thermodynamics. Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-54994-6_21.

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Kvaal, Simen. "Moreau–Yosida Regularization in DFT." In Density Functional Theory. Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-22340-2_5.

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Colò, Gianluca. "Nuclear Density Functional Theory (DFT)." In Handbook of Nuclear Physics. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-19-6345-2_14.

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Gulati, Archa, and Rita Kakkar. "6. DFT studies on storage and adsorption capacities of gases on MOFs." In Density Functional Theory, edited by Ponnadurai Ramasami. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-006.

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Palafox, M. Alcolea. "10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers." In Density Functional Theory, edited by Ponnadurai Ramasami. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-010.

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Dhar, Namrata, and Debnarayan Jana. "5. A DFT perspective analysis of optical properties of defected germanene mono-layer." In Density Functional Theory, edited by Ponnadurai Ramasami. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-005.

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de Boeij, P. L. "Solids from Time-Dependent Current DFT." In Time-Dependent Density Functional Theory. Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/3-540-35426-3_19.

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Chowdhury, Suman, and Debnarayan Jana. "1. Optical properties of monolayer BeC under an external electric field: A DFT approach." In Density Functional Theory, edited by Ponnadurai Ramasami. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-001.

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Sahni, Viraht. "Application of Q-DFT to Atoms in Excited States." In Quantal Density Functional Theory II. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-92229-2_13.

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Sahni, Viraht. "Application of Q-DFT to the Metal–Vacuum Interface." In Quantal Density Functional Theory II. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-92229-2_17.

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Conference papers on the topic "DFT; Density Functional Theory; heterocycles"

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Ramkumar, Sowmya, and D. Nalini. "Corrosion Abatement in Acid Pickling Industries by Effective N-Heterocyclic Compounds: Dry and Wet Lab Studies." In CORROSION 2016. NACE International, 2016. https://doi.org/10.5006/c2016-07431.

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Abstract During the chemical cleaning process using acids, in many electroplating and other descaling industries, there exists the problem of heavy metal loss. Hence there is always a need for abatement of this metal loss. A critical (steady state) value of the resistivity to corrosion of two organic compounds, 5-[2-(4-methoxyphenyl)-vinyl]-3-phenyl isoxazole (MVI) and 5-[2-(4-methoxyphenyl)-vinyl]-1,3,8-triaza-cyclopenta[a]indene (MCI) were determined by a combination of non-electrochemical and electrochemical monitoring techniques. The behavior of organic compound, on a metallic alloy, i.e.,
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Colo, Gianluca, Francesco Marino, Carlo Barbieri, Alessandro Lovato, and Francesco Pederiva. "Nuclear Density Functional Theory (DFT): perspectives and ab initio-based functionals." In 10th International Conference on Quarks and Nuclear Physics. Sissa Medialab, 2025. https://doi.org/10.22323/1.465.0200.

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K, Venkata Muralidhar, Vinay Jain, and Beena Rai. "Thiourea Derivatives as Steel Corrosion Inhibitors: Density Functional Theory and Experimental Studies." In CORROSION 2019. NACE International, 2019. https://doi.org/10.5006/c2019-13317.

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Abstract Thiourea and its derivatives have been studied for several decades, for their corrosion inhibition characteristics with steels. However, their interaction mechanisms with steel are not well understood. Such an understanding may be vital for design of novel thiourea derivatives as corrosion inhibitors for steels. We have carried out state of the art density functional theory (DFT) computations and experiments (weightloss, polarization and electrochemical impedance) to understand the effect of thioureas on corrosion of steel. The interactions of thiourea and dibutyl thiourea separately
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Kumar, Dharmendr, Vinay Jain, and Beena Rai. "Understanding the Role of Various Functional Groups in a Molecule on Its Corrosion Inhibition Performance Using Density Functional Theory - the Case of trans-Cinnamaldehyde as an Excellent Inhibitor for Steels." In CONFERENCE 2023. AMPP, 2023. https://doi.org/10.5006/c2023-19538.

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Abstract We have investigated the role of various structural fragments, viz. C=C, C=O and the aromatic benzene ring present in trans-cinnamaldehyde (TCA) on its inhibition performance using density functional theory (DFT). For this purpose, the adsorption behavior of 2-methylbutanal (2MB), benzene (BZ), crotonaldehyde (CA), and trans-cinnamaldehyde (TCA) on Fe (001) surface were investigated. The quantum chemical descriptors and computed adsorption energies indicate that the inhibition efficiencies vary in the following order: 2MB< CA <TCA. Additionally, a deeper analysis of adso
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Nematulloev, Sarvarkhodzha, Razan O. Nughays, Saidkhodzha Nematulloev, et al. "The nature of the carrier dynamics and contrast formation on the photoactive material surfaces: insights from ultrafast imaging to density functional theory (DFT)." In Ultrafast Phenomena and Nanophotonics XXIX, edited by Markus Betz and Abdulhakem Y. Elezzabi. SPIE, 2025. https://doi.org/10.1117/12.3040225.

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Bharti, Neetu Raj, Aditya Kushwaha, and Neeraj Goel. "Pt Nanocluster Decoration on WSe2 for Enhanced NO2 Sensing: A DFT Investigation." In JSAP-Optica Joint Symposia. Optica Publishing Group, 2024. https://doi.org/10.1364/jsapo.2024.18a_a35_7.

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Gas sensors play a crucial role in various aspects, from ensuring safety to environmental conditions. NO2 is indeed a harmful gas, primarily emitted from the combustion of fossil fuels and industrial activities, causing health problems and contributing to pollution [1]. Decorating noble metals on 2D transition metal dichalcogenide (TMD) nanomaterial may benefits like enhanced sensitivity, selectivity, fast response and so on [2]. In this work, a density functional theory (DFT) study compared NO2 sensing in pristine WSe2, one Pt atom decorated at the hollow site (WSe2-1Pt), two Pt atoms decorat
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Kushwaha, Aditya, Shalini Vardhan, and Neeraj Goel. "Engineering MoSe2 Defects via SHI Irradiation for Improved NH3 Gas Sensing: A DFT Study." In JSAP-Optica Joint Symposia. Optica Publishing Group, 2024. https://doi.org/10.1364/jsapo.2024.18a_a35_6.

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Ammonia (NH3) gas, common in agriculture and industry, is toxic and necessitates real-time monitoring due to unreliable odour detection[1]. While two-dimensional (2D) transition metal dichalcogenides (TMDs) offer promising NH3 gas sensor properties due to improved sensitivity, selectivity, and fast response [2]. However, their dense stacking structure limits gas interaction, reducing sensitivity at room temperature. To overcome this, our study presents theoretical findings on utilizing swift heavy ions (SHI) irradiation to induce targeted defects in the MoSe2 lattice [3], thereby enhancing NH3
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Kumar, Dharmendr, Venkata Muralidhar K., Vinay Jain, Beena Rai, and Jeremy Moloney. "Mechanistic Insights into 2-Mercaptoethanol and Thioglycolic Acid Corrosion Inhibitor Chemistries for Mild Steel: DFT and Experimental Investigations." In CONFERENCE 2025. AMPP, 2025. https://doi.org/10.5006/c2025-00518.

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Abstract Sulfur-containing corrosion inhibitors (CIs), such as 2-mercaptoethanol (2ME), thioglycolic acid (TGA), and sodium thiosulfate (STS), are extensively used in oilfield formulations, often in conjunction with other chemistries like quaternary ammonium compounds, imidazolines, and aromatic amines, to mitigate steel corrosion in carbon dioxide environments. These sulfur-based CIs are favored for their effectiveness, low cost, and synergy with other chemistries. To optimize these formulations—by improving performance, reducing costs, and enhancing sustainability—there is a need to better u
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Obot, Ime. "New Benzimidazole Derivatives as Corrosion Inhibitors for Carbon Steel in HCl Solution." In CORROSION 2015. NACE International, 2015. https://doi.org/10.5006/c2015-05941.

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Abstract The corrosion inhibtion behaviour of two new benzimidazole derivatives namely 2-(2-Bromophenyl)-1H-benzimidazole (BPBA) and 2-(2-Bromophenyl)-1-methyl-1H-benzimidazole (BPMA) on carbon steel in 0.5 M HCl solution was investigated using electrochemical methods such as potentiodynamic polarization sweeps (Tafel plots) and electrochemical impedance spectroscopy (EIS). Scanning electron microscopy (SEM), attenuated total reflectance Fourier transformed infrared spectroscopy (ATR-FTIR), X-ray photoelectron spectroscopy (XPS) and contact angle techniques were carried out to established the
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Lauvstad, Gro Østensen, Roy Johnsen, Øyvind Borck, Eirik Falck da Silva, and John Walmsley. "Breakdown in Passivity of Austenitic Stainless Steels in Cl- and H2S – Modelling and Characterization of the Pit Initiation Process." In CORROSION 2007. NACE International, 2007. https://doi.org/10.5006/c2007-07660.

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Abstract AISI 316L stainless steel is extensively used in the oil and gas industry, partly due to the alloy’s low cost and good availability. The applicability of 316L in wet CO2 or sour environments is due to the protective passive oxide film formed on the surface. The corrosion risk for 316L in sour service environments containing chloride is due to localized forms of corrosion. The role of H2S has been attributed to its ability to depassivate materials. Results from electrochemical impedance spectroscopy (EIS) and DC polarization measurements in Cl-/CO2/H2S environments are reported and ass
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Reports on the topic "DFT; Density Functional Theory; heterocycles"

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Lutz, Jesse, Mi'Kayla Word, Daniel Jensen, et al. Density functional theory (DFT) study of UF6 hydrolysis: reaction pathways, spectroscopy, and chemical kinetics. Office of Scientific and Technical Information (OSTI), 2024. http://dx.doi.org/10.2172/2462977.

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Root, Seth, John H. Carpenter, Kyle Robert Cochrane, and Thomas Kjell Rene Mattsson. Equation of state of CO2 : experiments on Z, density functional theory (DFT) simulations, and tabular models. Office of Scientific and Technical Information (OSTI), 2012. http://dx.doi.org/10.2172/1055894.

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Carpenter, John H., Seth Root, Kyle Robert Cochrane, Dawn G. Flicker, and Thomas Kjell Rene Mattsson. Equation of state of argon : experiments on Z, density functional theory (DFT) simulations, and wide-range model. Office of Scientific and Technical Information (OSTI), 2012. http://dx.doi.org/10.2172/1055655.

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Miller, Michael E. A Density Functional Theory (DFT) Study of the Proposed Insensitive High Energy Density Material (IHEDM) 2-(Nitroaminomethylene)-4,5-Dinitrocyclopenta-3,5-Di-Nitroamine (NDDN). Defense Technical Information Center, 2011. http://dx.doi.org/10.21236/ada551809.

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Weinlandt, Thomas, Dan Kaplan, and Venkataraman Swaminathan. A Method to Formulate the Unit Cell for Density Functional Theory (DFT) Calculations of the Electronic Band Structure of Heterostructures of Two-dimensional Nanosheets. Defense Technical Information Center, 2015. http://dx.doi.org/10.21236/ada623945.

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Hill, C. Summary Report of the 7th Biennial Technical Meeting of the Code Centres Network of the International Atomic and Molecular Code Centres Network: Database Services for Radiation Damage in Nuclear Materials. IAEA Nuclear Data Section, 2021. http://dx.doi.org/10.61092/iaea.25ex-cn8n.

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The International Code Centres Network (CCN) is a group of experts developing codes and models for atomic, molecular and plasma-surface interaction data relevant to fusion applications. Variable subsets of the group are brought together by the IAEA Atomic and Molecular Data (AMD) Unit in order to discuss computational and scientific issues associated with code developments. At the 7th Technical Meeting described in this report, which was held virtually from 18 – 20 October 2021, 18 experts in the field of Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations of radiation dama
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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 > 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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