Thematische Bibliographien / Density functional theory (DFT)

Inhaltsverzeichnis

  1. Zeitschriftenartikel
  2. Dissertationen
  3. Bücher
  4. Buchteile
  5. Konferenzberichte
  6. Berichte der Organisationen

Auswahl der wissenschaftlichen Literatur zum Thema „Density functional theory (DFT)“

Autor: Grafiati
Veröffentlicht am 4. Juni 2021
Zuletzt aktualisiert am 19. April 2025

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Zeitschriftenartikel zum Thema "Density functional theory (DFT)"

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Ramos, Pablo, und Michele Pavanello. „Constrained subsystem density functional theory“. Physical Chemistry Chemical Physics 18, Nr. 31 (2016): 21172–78. http://dx.doi.org/10.1039/c6cp00528d.

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Constrained Subsystem Density Fucntional Theory (CSDFT) allows to compute diabatic states for charge transfer reactions using the machinery of the constrained DFT method, and at the same time is able to embed such diabatic states in a molecular environment via a subsystem DFT scheme.
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Yousefi, Ahmad, und Ariel Caticha. „Entropic Density Functional Theory“. Entropy 26, Nr. 1 (21.12.2023): 10. http://dx.doi.org/10.3390/e26010010.

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A formulation of density functional theory (DFT) is constructed as an application of the method of maximum entropy for an inhomogeneous fluid in thermal equilibrium. The use of entropy as a systematic method to generate optimal approximations is extended from the classical to the quantum domain. This process introduces a family of trial density operators that are parameterized by the particle density. The optimal density operator is that which maximizes the quantum entropy relative to the exact canonical density operator. This approach reproduces the variational principle of DFT and allows a simple proof of the Hohenberg–Kohn theorem at finite temperature. Finally, as an illustration, we discuss the Kohn–Sham approximation scheme at finite temperature.
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Jiang, Jian, Valeriy V. Ginzburg und Zhen-Gang Wang. „Density functional theory for charged fluids“. Soft Matter 14, Nr. 28 (2018): 5878–87. http://dx.doi.org/10.1039/c8sm00595h.

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Chen, Jien-Lian, Yi-Lun Sun, Kuo-Jui Wu und Wei-Ping Hu. „Multicoefficient Density Functional Theory (MC−DFT)“. Journal of Physical Chemistry A 112, Nr. 5 (Februar 2008): 1064–70. http://dx.doi.org/10.1021/jp0758871.

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Geerlings, Paul. „From Density Functional Theory to Conceptual Density Functional Theory and Biosystems“. Pharmaceuticals 15, Nr. 9 (06.09.2022): 1112. http://dx.doi.org/10.3390/ph15091112.

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The position of conceptual density functional theory (CDFT) in the history of density functional theory (DFT) is sketched followed by a chronological report on the introduction of the various DFT descriptors such as the electronegativity, hardness, softness, Fukui function, local version of softness and hardness, dual descriptor, linear response function, and softness kernel. Through a perturbational approach they can all be characterized as response functions, reflecting the intrinsic reactivity of an atom or molecule upon perturbation by a different system, including recent extensions by external fields. Derived descriptors such as the electrophilicity or generalized philicity, derived from the nature of the energy vs. N behavior, complete this picture. These descriptors can be used as such or in the context of principles such as Sanderson’s electronegativity equalization principle, Pearson’s hard and soft acids and bases principle, the maximum hardness, and more recently, the minimum electrophilicity principle. CDFT has known an ever-growing use in various subdisciplines of chemistry: from organic to inorganic chemistry, from polymer to materials chemistry, and from catalysis to nanotechnology. The increasing size of the systems under study has been coped with thanks to methodological evolutions but also through the impressive evolution in software and hardware. In this flow, biosystems entered the application portfolio in the past twenty years with studies varying (among others) from enzymatic catalysis to biological activity and/or the toxicity of organic molecules and to computational peptidology. On the basis of this evolution, one can expect that “the best is yet to come”.
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van Mourik, Tanja, Michael Bühl und Marie-Pierre Gaigeot. „Density functional theory across chemistry, physics and biology“. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, Nr. 2011 (13.03.2014): 20120488. http://dx.doi.org/10.1098/rsta.2012.0488.

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The past decades have seen density functional theory (DFT) evolve from a rising star in computational quantum chemistry to one of its major players. This Theme Issue, which comes half a century after the publication of the Hohenberg–Kohn theorems that laid the foundations of modern DFT, reviews progress and challenges in present-day DFT research. Rather than trying to be comprehensive, this Theme Issue attempts to give a flavour of selected aspects of DFT.
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Chan, Shun-Chiao, Yu-Lin Cheng, Bor Kae Chang und Che-Wun Hong. „DFT calculation in design of near-infrared absorbing nitrogen-doped graphene quantum dots“. Physical Chemistry Chemical Physics 24, Nr. 3 (2022): 1580–89. http://dx.doi.org/10.1039/d1cp04572e.

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The near-infrared (NIR) absorption of nitrogen-doped graphene quantum dots (NGQDs) containing different N-doping sites is systematically investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with PBE functionals.
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Medvedev, Michael G., Ivan S. Bushmarinov, Jianwei Sun, John P. Perdew und Konstantin A. Lyssenko. „Density functional theory is straying from the path toward the exact functional“. Science 355, Nr. 6320 (05.01.2017): 49–52. http://dx.doi.org/10.1126/science.aah5975.

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The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly assuming that functionals producing better energies become better approximations of the exact functional. We examined the other side of the coin: the energy-minimizing electron densities for atomic species, as produced by 128 historical and modern DFT functionals. We found that these densities became closer to the exact ones, reflecting theoretical advances, until the early 2000s, when this trend was reversed by unconstrained functionals sacrificing physical rigor for the flexibility of empirical fitting.
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Demir, Hakan, Jeffery A. Greathouse, Chad L. Staiger, John J. Perry IV, Mark D. Allendorf und David S. Sholl. „DFT-based force field development for noble gas adsorption in metal organic frameworks“. Journal of Materials Chemistry A 3, Nr. 46 (2015): 23539–48. http://dx.doi.org/10.1039/c5ta06201b.

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Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.
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Lin, Lin, Jianfeng Lu und Lexing Ying. „Numerical methods for Kohn–Sham density functional theory“. Acta Numerica 28 (01.05.2019): 405–539. http://dx.doi.org/10.1017/s0962492919000047.

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Kohn–Sham density functional theory (DFT) is the most widely used electronic structure theory. Despite significant progress in the past few decades, the numerical solution of Kohn–Sham DFT problems remains challenging, especially for large-scale systems. In this paper we review the basics as well as state-of-the-art numerical methods, and focus on the unique numerical challenges of DFT.
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Dissertationen zum Thema "Density functional theory (DFT)"

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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 stoichiometries in the range of U2O5 to UO3. While UO2 is well characterised, both experimentally and computationally, there is a paucity of data concerning higher stoichiometry oxides in the literature. Experiments and simulations are emerging that deal with individual phases, however a comprehensive study that assesses the properties of all polymorphs and provides comparison over the full range of stoichiometries has been lacking from the literature First the nuclear fuel cycle is introduced, as well as UO2 as a nuclear fuel (Chapter 1), before the quantum mechanical methodology used throughout is explained (Chapter 2). Applying a number of different density functionals (including GGAs, meta-GGAs and hybrids) to UO2 in Chapter 3 it emerges that the PBE + U formalism reproduces the experimentally observed properties to a good degree of accuracy, and so is selected for the rest of the simulations. Following this Chapter 4 examines defect clusters in UO2, finding split interstitials to dominate at low stoichiometry (UO2 – UO2.0625), chains of 2:2:2 Willis clusters at higher stoichiometry (UO2.125 – UO2.25 (U4O9)) and split quad interstitials at higher stoichiometry (UO2.33 (U3O7)). Chapter 5 is an investigation of layered U2O5, where it emerges that the Np2O5 structure is more stable than δ-U2O5 and all uranium ions are in the U5+ oxidation state. Next Chapter 6 considers layered U3O8, which is structurally oxygen rich U2O5, where it is found that U5+ and U6+ ions exist in pentagonal bipyramidal and octahedral coordination respectively. The final set of results in Chapter 7 concern the polymorphs of UO3, where it is found that U6+ adopts a range of coordination environments and the predicted relative stability of each modification matches well with experiment. Finally the conclusions are presented in Chapter 8 along with plans for future work.
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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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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 studied the formaldehyde chemistry on rutile TiO2(110) surface using a combination of STM and other surface science techniques. In the second project, we compared the surface chemistries of formaldehyde and formic acid on rutile TiO2 and SnO2, two structurally similar but chemically different oxides. We analyzed the oxidation of formaldehyde to formic acid on two oxides and assessed the role of surface oxygen in the oxidation. In the third project, we studied the oxygen evolution reaction (OER) catalyzed by γ-FeOOH (010) under the alkaline condition. The OER process was divided into four elementary steps and the potential energy profiles of these steps on three terminations of the γ-FeOOH (010) surface were mapped out. Based on the computed reaction energies, we determined the most probable OER reaction pathway on each surface termination. We found that partially exposed surface Fe sites were the active sites for the OER process. In the fourth project, we studied the potential of iron oxides (FeOx) and iron-titanium mixed oxides (FeTiOx) as solid oxygen carriers for the chemical looping combustion (CLC) process. As oxygen carriers for CLC, FeOx and FeTiOx in fully oxidized forms went through a series of reduction steps by reacting with the fuel molecules. The reduced oxides were then re-oxidized in an air reactor to restore their oxygen. By studying the surface oxygen vacancy formation and oxygen diffusion, we gained insights into the initial stage of reduction process and activities of FeOx and FeTiOx as well as the effect of Ti on oxygen carrying properties of FeTiOx for CLC.
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Jirlén, Johan, und 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 tight-binding theory. The correctness of the Raman activity estimations using results from DFT calculations was found to be questionable. An unknown mode, which was found to be highly Raman active in the calculated spectra of (4,4), (6,6), and possibly (8,0), and (12,0), is also discussed. It was concluded that further calculations on larger tubes, especially armchair tubes are relevant for future studies. Further verification of the determination of Raman activity is also needed.

Supervisors: Daniel Hedman, Andreas Larsson and Sven Öberg


F7042T - Project in Engineering Physics
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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 calculations based on density functional theory (DFT), that allows fast, accurate and efficient investigations. In particular, we focus our attention on investigating the effects of defects in the substrate and how it influences the properties of the graphene sheet. The defects of the substrate contribute with impurity bands leading to doping effects on the graphene sheet, which in turn together with the presence of the adsorbates result in changes of the electronic charge distribution in the system. We provide charge density difference plots to visualize these changes and also determine the relaxed minimum distances of the adsorbates from the graphene sheet together with the respective minimum energy configurations. We also include the density of states, Löwdin charges and work functions for further investigations.
Grafen har många intressanta fysikaliska egenskaper, vilket gör det användbart för många  tillämpningar. I detta arbete har vi teoretiskt undersökt möjligheten att använda grafen som gassensor för koldioxid och fukt. Adsorberade koldioxid- och vattenmolekyler modelleras ovanför ytan av ett lager grafen, som i sig ligger ovanpå en av två typer av kiseldioxidsubstrat eller ett aluminiumoxidsubstrat. Vi har utvärderat förändringar i de elektroniska och strukturella egenskaperna hos grafenlagret i närvaro av de beskrivna molekylerna samt åtföljande substrat. Vi utför studien med ab-initio beräkningar baserade på täthetsfunktionalteori (DFT), som möjliggör snabba, korrekta och effektiva elektronstruktursberäkningar. Framför allt fokuserar vi på effekten av defekter i underlaget, och hur dessa påverkar egenskaperna hos grafenlagret. Defekter i underlaget bidrar genom att införa elektroniska band som leder till dopningseffekter i grafenlagret, vilket i sin tur tillsammans med närvaron av adsorbatmolekylerna leder till förändringar av den elektroniska laddningsfördelningen i systemet. Vi tillhandahåller s.k. laddningsdensitet-skillnadsfigurer som visualiserar dessa förändringar. Vi har även beräknat jämviktsavståndet mellan adsorbatmolekylerna och grafenlagret  tillsammans med respektive minimienergikonfigurationer för molekylerna, Vi åksa tillhandahåller täthet av stater, Löwdin laddningar och arbetsfunktion för fortsatta undersökningar.

QC 20160218

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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 the complex EPR spectra of such biological systems. In this work, the molecular and electronic structures of several multinuclear manganese containing bioinorganic systems are investigated using BS-DFT. A particular focus of this work is the provision of high quality calculated EPR parameters yielding structural and mechanistic insight. In the first results chapter, the MnIIIMnIV superoxidised state of manganese catalase as well as azide inhibited manganese catalase is studied. Several variants are proposed and analysed on the basis of their calculated EPR parameters. The results presented in this chapter offer a new interpretation of previous experimental assignments. Chapter 6 features investigations on the S2 state of the Oxygen Evolving Complex of Photosystem II. In this chapter both the native OEC as well as the strontium substituted OEC are studied, in order to investigate how replacement of the calcium ion affects the structure of the OEC. The final results chapter presents calculations on the split signal S2Yz dot radical formed on the transition from the S2 to S3 state, as well as studying the S3 state. The calculation of various EPR hyperfine couplings and their comparison with available experimental data has provided key insights into the electronic structure of the OEC.
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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 new-generation catalysts, as they con- tain only inexpensive transition metal cofactors (iron and/or nickel ions) and are able to evolve hydrogen directly from acidic aqueous solutions supplied with a convenient source of electrons. The present work deals with the characterization of a specific class of hydro- genases, termed [FeFe]-hydrogenases. These enzymes contain in their active site a peculiar Fe6 S6 cluster - the so-called H-cluster - which can be ideally subdi- vided in two distinct portions: a classical Fe4 S4 moiety, and a Fe2 S2 subcluster (commonly termed [2Fe]H ) bearing CO and CN− ligands; these subclusters are linked to each other through the sulphur atom of a cysteine residue. The two iron atoms of the binuclear sub-site are termed proximal (Fep ) or distal (Fed ), de- pending on their positions with respect to the Fe4 S4 moiety. Notably one of the carbonyl groups included in the [2Fe]H subsite bridges the Fep and Fed centers, and it moves to a semibridging position when the enzyme is in its completely reduced form. The coordination environment of the iron ions included in the binuclear cluster is completed by a bidentate ligand which has been proposed to correspond either to a di(thiomethyl)amine (DTMA) or to a propanedithiolate (PDT) residue. Direct metal-hydrogen interaction at the binuclear sub-site is required for the enzymatic activity of [FeFe]-hydrogenases; however, there is still some debate about the way in which the interaction takes place, and about the catalytic mechanism leading to H2 splitting/formation. In fact, despite the large number of theoretical and experimental investigations carried out to clarify the catalytic mechanism of [FeFe]-hydrogenases, a direct comparison between the two more plausible routes for dihydrogen evolution/oxidation - i.e. a path involving the formation of metal-bound terminal hydrides, as opposed to a route that implies the presence of a hydride bridging Fep and Fed - was still lacking. Such study has then been carried out in our laboratories, using computational models of the H-cluster binuclear subsite in the context of a Density Functional Theory (DFT) representation; this work is presented in Chapter 2. It turns out that H2 formation can take place according to reaction pathways that imply initial protonation of the Fe(I)-Fe(I) form of [2Fe]H , leading to a formal Fe(II)-Fe(II) hydride species, subsequent monoelectron reduction to an Fe(II)-Fe(I) species, further protonation, and H2 release. A comparison of pathways involving either the initial protonation of Fed or protonation of the Fep -Fed bond shows also that the former pathway is characterized by smaller activation barriers, as well as a downhill free-energy profile, suggesting that it could be the H2 production pathway operative in the enzyme. The next chapter in the present thesis is devoted to the characterization of CO-mediated enzyme inhibition; indeed, the enzyme active site is able to bind exogenous carbon monoxide, and such an interaction impairs the catalytic process of H2 production/oxidation. Experimental and computational studies have converged towards the assignment of a Fe(I)Fe(II) state to the CO-inhibited binuclear sub-cluster, while there is still much debate about the disposition of CO and CN− ligands around Fed in this form. Our analysis is carried out us- ing a hybrid quantum mechanical/molecular mechanical (QM/MM) approach; this means that an all-atom model of the enzyme is used for studying different geometrical configurations of the active site. This allows us to show that the protein environment surrounding the H-cluster plays a crucial role in influenc- ing the mechanism of CO-inhibition; as a result, the CO-inhibited H-cluster is expected to be characterized by a terminal CO ligand trans to the μ-CO group on Fed . A QM/MM approach is also used in order to unravel key issues regarding the activation of the enzyme from its completely oxidized inactive state (Hox inact , an enzyme form in which the [2Fe]H subcluster attains the Fe(II)Fe(II) redox state), and the influence of the protein environment on the structural and cat- alytic properties of the H-cluster (see Chapter 4). Our results show that, in Hox inact , a water molecule is bound to Fed . The computed QM/MM energy values for water binding to the diferrous subsite are in fact over 17 kcal mol−1 ; however, the affinity towards water decreases by one order of magnitude af- ter a one-electron reduction of Hox inact , thus leading to release of coordinated water from the H-cluster. The investigation of a catalytic cycle of the [FeFe]- hydrogenase that implies formation of a terminal hydride ion and a DTMA molecule acting as acid/base catalyst indicates that all steps have reasonable reaction energies, and that the influence of the protein on the thermodynamic profile of H2 production catalysis is not negligible; QM/MM results show that the interactions between the Fe2 S2 subsite and the protein environment could give place to structural rearrangements of the H-cluster functional for catalysis, provided that the bidentate ligand that bridges the iron atoms in the binuclear subsite is actually a DTMA residue. In the last two studies included in the present thesis (Chapter 5 and Chapter 6), DFT investigations are presented regarding the characterization of two syn- thetic model complexes that represent structural and functional model of the [2Fe]H cluster: Fe2 (S2 C3 H6 )(CO)6 and (S2 C3 H6 )[Fe2 (CO)5 P(NC4 H8 )3 ]. Both of them are known to be able to catalyze proton reduction in an electrochemical cell, but the details of the electrocatalytic mechanisms leading to H2 produc- tion needed clarification. As for Fe2 (S2 C3 H6 )(CO)6 (a), it is showed that, in the early stages of the catalytic cycle, a neutral μ-H adduct is formed; mono-electron reduction and subsequent protonation can give rise to a diprotonated neutral species (a-μH-SH), which is characterized by a μ-H group, a protonated sulfur atom and a CO group bridging the two iron centers, in agreement with experi- mental IR data indicating the formation of a long-lived μ-CO species. H2 release from a-μH-SH and its less stable isomer a-H2 is kinetically unfavourable, while the corresponding monoanionic compounds (a-μH-SH− and a-H2 − ) are more reactive in terms of dihydrogen evolution, in agreement with experimental data. As far as (S2 C3 H6 )[Fe2 (CO)5 P(NC4 H8 )3 ] (A) is concerned, experimental results have suggested that the presence of the electron donor P(NC4 H8 )3 ligand in A could favour the formation of a μ-CO species similar to that observed in the enzymatic cluster. However, insight into the structural features of key catalytic intermediates deriving from reduction and protonation of A was still lacking. Thus, in Chapter 6 we present results obtained using Density Functional Theory to evaluate structures, relative stabilities and spectroscopic properties of several species relevant for the electrocatalytic H2 evolving process. The results enable us to unravel the structure of the μ-CO complex ex- perimentally detected after monoelectronic reduction of A. Moreover, we show that the introduction of the large electron-donor ligand P(NC4 H8 )3 in the bio- mimetic complex does not favour the stabilization of terminal-hydride adducts, which are expected to be very reactive in terms of H2 production. The comparison of our findings with previous theoretical and experimental results obtained on similar model complexes suggests that the introduction of an electron donor ligand as good as P(NC4 H8 )3 , but less sterically demanding, could represent a better choice to facilitate the formation of μ-CO complexes more closely resembling the structure of the enzymatic cluster.
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Telyatnyk, Lyudmyla. „Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods“. Licentiate thesis, KTH, Biotechnology, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-1727.

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The recent state of art in the magnetic resonance area putsforward the electron paramagnetic resonance, EPR, and nuclearmagnetic resonance, NMR, experiments on prominent positions forinvestigations of molecular and electronic structure. A mostdifficult aspect of such experiments is usually the properinterpretation of data obtained from high-resolution spectra,that, however, at the same time opens a great challenge forpure theoretical methods to interpret the spectral features.This thesis constitutes an effort in this respect, as itpresents and discusses calculations of EPR and NMR parametersof paramagnetic molecules. The calculations are based on newmethodology for determination of properties of paramagneticmolecules in the framework of the density functional theory,which has been developed in our laboratory.

Paramagnetic molecules are, in some sense, very special. Thepresence of unpaired electrons essentially modifies theirspectra. The experimental determination of the magneticresonance parameters of such molecules is, especially in theNMR case, quite complicated and requires special techniques ofspectral detection. The significant efforts put into suchexperiments are completely justi fied though by the importantroles of paramagnetic species playing in many areas, such as,for example, molecular magnets, active centers in biologicalsystems, and defects in inorganic conductive materials.

The first two papers of this thesis deal with thetheoretical determination of NMR parameters, such as thenuclear shielding tensors and the chemical shifts, inparamagnetic nitroxides that form core units in molecularmagnets. The developed methodology aimed to realize highaccuracy in the calculations in order to achieve successfulapplications for the mentioned systems. Theeffects of hydrogenbonding are also described in that context. Our theory forevaluation of nuclear shielding tensors in paramagneticmolecules is consistent up to the second order in the finestructure constant and considers orbital, fully isotropicdipolar, and isotropic contact contributions to the shieldingtensor.

The next three projects concern electron paramagneticresonance. The wellknown EPR parameters, such as the g-tensorsand the hyperfine coupling constants are explored. Calculationsof electronic g-tensors were carried out in the framework of aspin-restricted open-shell Kohn-Sham method combined with thelinear response theory recently developed in our laboratory.The spincontamination problem is then automatically avoided.The solvent effects, described by the polarizable continuummodel, are also considered. For calculations of the hyperfinecoupling constants a so-called restricted-unrestricted approachhas been developed in the context of density functional theory.Comparison of experimentally and theoretically determinedparameters shows that qualitative mutual agreement of the twosets of data can be easily achieved by employing the proposedformalisms.

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Bücher zum Thema "Density functional theory (DFT)"

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Ramasami, Ponnadurai, Hrsg. Density Functional Theory. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196.

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Dreizler, Reiner M., und Eberhard K. U. Gross. Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-86105-5.

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Gross, Eberhard K. U., und Reiner M. Dreizler, Hrsg. Density Functional Theory. Boston, MA: Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0.

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Engel, Eberhard, und Reiner M. Dreizler. Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-14090-7.

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F, Nalewajski R., Hrsg. Density functional theory. Berlin: Springer, 1996.

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Gross, E. K. U. 1953-, Dreizler Reiner M, North Atlantic Treaty Organization. Scientific Affairs Division. und NATO Advanced Study Institute on Density Functional Theory (1993 : Il Ciocco, Italy), Hrsg. Density functional theory. New York: Plenum Press, 1995.

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Gross, Eberhard K. U. Density Functional Theory. Boston, MA: Springer US, 1995.

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Cancès, Eric, und Gero Friesecke, Hrsg. Density Functional Theory. Cham: Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-22340-2.

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-662-09624-6.

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2016. http://dx.doi.org/10.1007/978-3-662-49842-2.

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Buchteile zum Thema "Density functional theory (DFT)"

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Kvaal, Simen. „Moreau–Yosida Regularization in DFT“. In Density Functional Theory, 267–306. Cham: Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-22340-2_5.

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Elstner, Marcus, Qiang Cui und Maja Gruden. „Density Functional Theory (DFT)“. In Introduction to Statistical Thermodynamics, 515–33. Cham: Springer International Publishing, 2024. http://dx.doi.org/10.1007/978-3-031-54994-6_21.

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Colò, Gianluca. „Nuclear Density Functional Theory (DFT)“. In Handbook of Nuclear Physics, 2081–110. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-19-6345-2_14.

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Gulati, Archa, und Rita Kakkar. „6. DFT studies on storage and adsorption capacities of gases on MOFs“. In Density Functional Theory, herausgegeben von Ponnadurai Ramasami, 83–112. Berlin, Boston: 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, herausgegeben von Ponnadurai Ramasami, 147–92. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-010.

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Dhar, Namrata, und Debnarayan Jana. „5. A DFT perspective analysis of optical properties of defected germanene mono-layer“. In Density Functional Theory, herausgegeben von Ponnadurai Ramasami, 65–82. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-005.

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Chowdhury, Suman, und Debnarayan Jana. „1. Optical properties of monolayer BeC under an external electric field: A DFT approach“. In Density Functional Theory, herausgegeben von Ponnadurai Ramasami, 1–18. Berlin, Boston: De Gruyter, 2018. http://dx.doi.org/10.1515/9783110568196-001.

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de Boeij, P. L. „Solids from Time-Dependent Current DFT“. In Time-Dependent Density Functional Theory, 287–300. Berlin, Heidelberg: Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/3-540-35426-3_19.

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Sahni, Viraht. „Application of Q-DFT to Atoms in Excited States“. In Quantal Density Functional Theory II, 249–62. Berlin, Heidelberg: 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, 303–53. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-92229-2_17.

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Konferenzberichte zum Thema "Density functional theory (DFT)"

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Colo, Gianluca, Francesco Marino, Carlo Barbieri, Alessandro Lovato und Francesco Pederiva. „Nuclear Density Functional Theory (DFT): perspectives and ab initio-based functionals“. In 10th International Conference on Quarks and Nuclear Physics, 200. Trieste, Italy: Sissa Medialab, 2025. https://doi.org/10.22323/1.465.0200.

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Nematulloev, Sarvarkhodzha, Razan O. Nughays, Saidkhodzha Nematulloev, Simil Thomas, Dipti Naphade, Thomas D. Anthopoulos, Osman M. Bakr und Omar F. Abdelsaboor. „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, herausgegeben von Markus Betz und Abdulhakem Y. Elezzabi, 15. SPIE, 2025. https://doi.org/10.1117/12.3040225.

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Kushwaha, Aditya, Shalini Vardhan und Neeraj Goel. „Engineering MoSe2 Defects via SHI Irradiation for Improved NH3 Gas Sensing: A DFT Study“. In JSAP-Optica Joint Symposia, 18a_A35_6. Washington, D.C.: 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 adsorption and improving sensing performance. Density functional theory (DFT) calculations compared NH3 sensing in pristine MoSe2 and SHI-modified MoSe2 with Se (Se-VAC) and Mo (Mo-VAC) vacancies. Results indicate Se-VAC has higher NH3 sensitivity, suggesting improved sensor performance due to increased surface-to-volume ratio.
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Bharti, Neetu Raj, Aditya Kushwaha und Neeraj Goel. „Pt Nanocluster Decoration on WSe2 for Enhanced NO2 Sensing: A DFT Investigation“. In JSAP-Optica Joint Symposia, 18a_A35_7. Washington, D.C.: 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 decorated at a hollow site (WSe2-2Pt) and three Pt atoms decorated at a hollow site (WSe2-3Pt) over WSe2 monolayer. To enhance the sensitivity response of WSe2 upon NO2, the decoration of the Pt atom was proposed to improve the chemical activity and electron mobility of the whole system.
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Mattsson, Thomas R., Rudolph J. Magyar, Mark Elert, Michael D. Furnish, William W. Anderson, William G. Proud und William T. Butler. „DENSITY FUNCTIONAL THEORY (DFT) SIMULATIONS OF SHOCKED LIQUID XENON“. In SHOCK COMPRESSION OF CONDENSED MATTER 2009: Proceedings of the American Physical Society Topical Group on Shock Compression of Condensed Matter. AIP, 2009. http://dx.doi.org/10.1063/1.3295261.

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Huang, Lulu, Andrew Shabaev, Samuel G. Lambrakos, Noam Bernstein, Verne L. Jacobs, Daniel Finkenstadt und Lou Massa. „Dielectric Response of β-HMX at THz Frequencies Calculated by Density Functional Theory“. In ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/detc2011-47669.

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We present calculations of ground state resonance structure associated with the high explosives β-HMX using density functional theory (DFT), which is for the construction of parameterized dielectric response functions for excitation by electromagnetic waves at compatible frequencies. These dielectric functions provide for different types of analyses concerning the dielectric response of explosives. In particular, these dielectric response functions provide quantitative initial estimates of spectral response features for subsequent adjustment with respect to additional information such as laboratory measurements and other types of theory based calculations. With respect to qualitative analysis, these spectra provide for the molecular level interpretation of response structure. The DFT software GAUSSIAN was used for the calculations of ground state resonance structure presented here.
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Tachikawa, Hiroto, Tetsuji Iyama und Hiroshi Kawabata. „Molecular design of functionalized fullerenes and graphenes: Density functional theory (DFT) study“. In 2016 Compound Semiconductor Week (CSW) [Includes 28th International Conference on Indium Phosphide & Related Materials (IPRM) & 43rd International Symposium on Compound Semiconductors (ISCS)]. IEEE, 2016. http://dx.doi.org/10.1109/iciprm.2016.7528697.

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Dincer, S., M. S. Dincer, H. Duzkaya und S. S. Tezcan. „Analysis of Molecular Orbital Properties of SF6 with Density Functional Theory (DFT)“. In 2019 3rd International Symposium on Multidisciplinary Studies and Innovative Technologies (ISMSIT). IEEE, 2019. http://dx.doi.org/10.1109/ismsit.2019.8932772.

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Mini, Sreejaya Mohanan, Vineeth Muraleedharan, Haridev Madathil, Devika Rajeev, Pancharatna Damodaran Pattath und Moumita Gangopadhyay. „Photophysical and density functional theory (DFT) studies on naphthalene-based organic nanoparticles“. In PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCES IN MATERIAL SCIENCE AND CHEMISTRY (ICAMSC – 2023). AIP Publishing, 2024. http://dx.doi.org/10.1063/5.0222628.

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Iyama, Tetsuji, Hiroshi Kawabata, Takahiro Fukuzumi und Hiroto Tachikawa. „Electronic states of organic radical-functionalized graphenes and fullerenes: Density functional theory (DFT) study“. In 2016 Compound Semiconductor Week (CSW) [Includes 28th International Conference on Indium Phosphide & Related Materials (IPRM) & 43rd International Symposium on Compound Semiconductors (ISCS)]. IEEE, 2016. http://dx.doi.org/10.1109/iciprm.2016.7528698.

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Berichte der Organisationen zum Thema "Density functional theory (DFT)"

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Lutz, Jesse, Mi'Kayla Word, Daniel Jensen, Laura McCaslin, Judit Zador, Joshua Hubbard und Amanda Dewyer. Density functional theory (DFT) study of UF6 hydrolysis: reaction pathways, spectroscopy, and chemical kinetics. Office of Scientific and Technical Information (OSTI), September 2024. http://dx.doi.org/10.2172/2462977.

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Root, Seth, John H. Carpenter, Kyle Robert Cochrane und 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), Oktober 2012. http://dx.doi.org/10.2172/1055894.

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Carpenter, John H., Seth Root, Kyle Robert Cochrane, Dawn G. Flicker und 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), August 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). Fort Belvoir, VA: Defense Technical Information Center, Oktober 2011. http://dx.doi.org/10.21236/ada551809.

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Weinlandt, Thomas, Dan Kaplan und 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. Fort Belvoir, VA: Defense Technical Information Center, April 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, Oktober 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 damage reviewed the status of and proposed developments to the DefectDB and CascadesDB databases. These services, which are hosted by the AMD Unit, provide a central repository for the results of computational simulations of the evolution of a material’s structure following an impact by a high energy particle.
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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–NP), represented by the high symmetric (ZrO₂)12 cluster and its adsorption configurations with diatomic (H₂, N₂, O₂, CO and NO), triatomic (CO₂, N₂O, NO₂ H₂O, SO₂ and H₂S) and polyatomic (C₂H₂, C₂H4, CH4 and NH3) gases were carried out using density functional theory method. Adsorption energies of the relevant gases on the ZrO2NP were obtained by the B3LYP and M06–2X methods. The geometry optimizations of ZrO₂–NP doped by single metal (M) atoms such as Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn were obtained using the DFT/B3LYP method. Energy gaps of all the relevant compounds obtained B3LYP calculations are reported. The adsorption structures of hydrogen gas adsorbed on the M–ZrO₂–NP and their adsorption energies were obtained using the B3LYP/GEN computation. The Cu–doped ZrO₂–NP has probably been suggested to be a material for use in detecting hydrogen gas.
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Salsbury Jr., Freddie. Magnetic fields and density functional theory. Office of Scientific and Technical Information (OSTI), Februar 1999. http://dx.doi.org/10.2172/753893.

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Wu, Jianzhong. Density Functional Theory for Phase-Ordering Transitions. Office of Scientific and Technical Information (OSTI), März 2016. http://dx.doi.org/10.2172/1244653.

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Feinblum, David V., Daniel Burrill, Charles Edward Starrett und Marc Robert Joseph Charest. Simulating Warm Dense Matter using Density Functional Theory. Office of Scientific and Technical Information (OSTI), August 2015. http://dx.doi.org/10.2172/1209460.

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