Relevant bibliographies by topics / Density functional theory, metal, organic

Academic literature on the topic 'Density functional theory, metal, organic'

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Published: 9 March 2023

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Journal articles on the topic "Density functional theory, metal, organic"

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Chen, Zhiping, Lixia Ling, Baojun Wang, Huiling Fan, Ju Shangguan, and Jie Mi. "Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation." Applied Surface Science 387 (November 2016): 483–90. http://dx.doi.org/10.1016/j.apsusc.2016.06.078.

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Datt, Bhatt Mahesh, Shugo Suzuki, Takeaki Sakurai, and Katsuhiro Akimoto. "Barrier formation at organic-metal interfaces studied by density functional theory." Current Applied Physics 11, no. 3 (May 2011): 447–50. http://dx.doi.org/10.1016/j.cap.2010.08.019.

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Donà, Lorenzo, Jan Gerit Brandenburg, and Bartolomeo Civalleri. "Metal–organic frameworks properties from hybrid density functional approximations." Journal of Chemical Physics 156, no. 9 (March 7, 2022): 094706. http://dx.doi.org/10.1063/5.0080359.

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The chemical versatility and modular nature of Metal–Organic Frameworks (MOFs) make them unique hybrid inorganic–organic materials for several important applications. From a computational point of view, ab initio modeling of MOFs is a challenging and demanding task, in particular, when the system reaches the size of gigantic MOFs as MIL-100 and MIL-101 (where MIL stands for Materials Institute Lavoisier) with several thousand atoms in the unit cell. Here, we show how such complex systems can be successfully tackled by a recently proposed class of composite electronic structure methods revised for solid-state calculations. These methods rely on HF/density functional theory hybrid functionals (i.e., PBEsol0 and HSEsol) combined with a double-zeta quality basis set. They are augmented with semi-classical corrections to take into account dispersive interactions (D3 scheme) and the basis set superposition error (gCP). The resulting methodologies, dubbed “sol-3c,” are cost-effective yet reach the hybrid functional accuracy. Here, sol-3c methods are effectively applied to predict the structural, vibrational, electronic, and adsorption properties of some of the most common MOFs. Calculations are feasible even on very large MOFs containing more than 2500 atoms in the unit cell as MIL-100 and MIL-101 with reasonable computing resources. We propose to use our composite methods for the routine in silico screening of MOFs targeting properties beyond plain structural features.
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Wilbraham, Liam, François-Xavier Coudert, and Ilaria Ciofini. "Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach." Physical Chemistry Chemical Physics 18, no. 36 (2016): 25176–82. http://dx.doi.org/10.1039/c6cp04056j.

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Lawrence, Arputham Shophia, Balasubramanian Sivakumar, and Amarajothi Dhakshinamoorthy. "Detecting Lewis acid sites in metal-organic frameworks by density functional theory." Molecular Catalysis 517 (January 2022): 112042. http://dx.doi.org/10.1016/j.mcat.2021.112042.

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Pandey, Shubham, Zhilin Jia, Brian Demaske, Otega A. Ejegbavwo, Wahyu Setyawan, Charles H. Henager, Natalia Shustova, and Simon R. Phillpot. "Sequestration of Radionuclides in Metal–Organic Frameworks from Density Functional Theory Calculations." Journal of Physical Chemistry C 123, no. 44 (October 14, 2019): 26842–55. http://dx.doi.org/10.1021/acs.jpcc.9b08256.

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Nazarian, Dalar, Jeffrey S. Camp, Yongchul G. Chung, Randall Q. Snurr, and David S. Sholl. "Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory." Chemistry of Materials 29, no. 6 (November 30, 2016): 2521–28. http://dx.doi.org/10.1021/acs.chemmater.6b04226.

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Liu, Yu, Honglai Liu, Ying Hu, and Jianwen Jiang. "Density Functional Theory for Adsorption of Gas Mixtures in Metal−Organic Frameworks." Journal of Physical Chemistry B 114, no. 8 (March 4, 2010): 2820–27. http://dx.doi.org/10.1021/jp9104932.

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Fu, Jia, Yun Tian, and Jianzhong Wu. "Classical density functional theory for methane adsorption in metal-organic framework materials." AIChE Journal 61, no. 9 (July 2, 2015): 3012–21. http://dx.doi.org/10.1002/aic.14877.

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Johnson, Erin R., and Axel D. Becke. "Tests of an exact-exchange-based density-functional theory on transition-metal complexes." Canadian Journal of Chemistry 87, no. 10 (October 2009): 1369–73. http://dx.doi.org/10.1139/v09-102.

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We have compiled a benchmark set of mean ligand-removal enthalpies for 32 transition-metal complexes of relevance in organometallic and catalysis chemistry. Our recent exact-exchange-based density-functional model, DF07 ( J. Chem. Phys. 2007, 127 (12), 124108 ), is assessed on this benchmark set along with other representative GGA, meta-GGA, and hybrid functionals. DF07 performs remarkably well, despite its exact-exchange foundation, indicating that it properly describes nondynamical correlation in transition-metal–ligand bonds.
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Dissertations / Theses on the topic "Density functional theory, metal, organic"

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Lin, Xufeng. "Density functional theory studies of selected transition metals catalyzed C-C and C-N bond formation reactions." Click to view the E-thesis via HKUTO, 2007. http://sunzi.lib.hku.hk/hkuto/record/B39359645.

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Sheffield, Carolyn Evans. "Time-Resolved Infrared Spectroscopy and Density Functional Theory Study of Weak Interactions of Metal Carbonyls and Organic Solvents." Diss., CLICK HERE for online access, 2010. http://contentdm.lib.byu.edu/ETD/image/etd3389.pdf.

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Lin, Xufeng, and 林旭鋒. "Density functional theory studies of selected transition metals catalyzed C-C and C-N bond formation reactions." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2007. http://hub.hku.hk/bib/B39359645.

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BABY, ANU. "Interfacce ibride: adsorbimento di molecole aromatiche sui metalli." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2016. http://hdl.handle.net/10281/101818.

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This thesis presents density functional theory (DFT) studies of the adsorption of aromatic molecules on metals. These hybrid interfaces are found at the electrical contacts in the organic electronic devices. Understanding the precise electronic structure including the energy alignment between the Fermi level of the metal and the HOMO/LUMO states of the molecule is essential as it influences the carrier injection across the interface, which in turn affects the overall performance of these devices. The topography of the first layer of adsorbates is very important as it drives the orientation of the subsequent growing layers. In this respect I have studied by DFT including van der Waals interactions the structural, electronic, and spectroscopic properties of pentacene adsorbed on the Al(001) surface in collaboration with experimentalists who measured the X-ray photoemission spectra (XPS), the near-edge X-ray absorption fine structure (NEXAFS), and the surface charge maps by scanning tunneling microscopy (STM). We find a major change of the molecular backbone resulting in a peculiar V- shape bending, due to the direct anchoring of the two central carbons atop the two Al atoms underneath. In the most stable adsorption configuration, pentacene is oriented with the long axis parallel to the substrate [110] direction, where such anchoring is favored by optimally matched interatomic distances which results in filling of the LUMO. Next I have investigated computationally K doping of 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) adsorbed on Ag(111), during my secondment at the Graz University of Technology, Austria. In fact another key parameter to be tuned as far as the device performance is concerned is the number of charge carriers which can be improved by doping. Alkali metal atoms are frequently used for simple yet efficient n-type doping of organic semiconductors. The incorporation of dopants from the gas phase into molecular crystal structures needs to be controlled and well understood in order to optimize the electronic properties (charge carrier density and mobility) of the target material. We found that K doping induces distinct stoichiometry-dependent structural reordering processes, resulting in highly ordered and large KxPTCDA domains. The emerging structures were found to be stable for stoichiometries x = 2 and 4. These were analyzed by an experimental group that used low temperature STM, scanning tunneling hydrogen microscopy (STHM), and low-energy electron diffraction (LEED). The DFT calculations have proven essential for a correct interpretation of the experimental ST[H]M data. In this way we have determined the K atom positions, located in the vicinity of the oxygen atoms of the PTCDA molecules with sub-Ångstrom precision. Our calculations have shown that the K atoms eventually lose their electrons to PTCDA and the Ag substrate thereby filling the LUMO of the former and reducing the work function of the latter.
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Ryder, Matthew. "Physical phenomena in metal-organic frameworks : mechanical, vibrational, and dielectric response." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:c7a51278-19d7-45ae-825a-bac8040775a7.

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This thesis entails the utilisation of ab initio density functional theory (DFT) in conjunction with neutron and synchrotron spectroscopy to study the mechanical, vibrational, and dielectric response of metal-organic framework (MOF) materials at the molecular level. MOFs are crystalline materials with nanoscale porosity, which have garnered immense scientific and technological interest for a wide variety of innovative engineering applications. One part of the thesis involves using low-frequency lattice vibrations to characterise the various physical motions that are possible for framework materials. These collective modes detected at terahertz (THz) frequencies have been used to reveal a broad range of exciting possibilities. New evidence has been established to demonstrate that THz modes are intrinsically linked to anomalous elasticity underpinning gate-opening and pore-breathing mechanisms, and to shear-induced phase transitions and the onset of structural instability. The phenomenon of molecular rotor mechanisms and trampoline-like motions are also observed, along with the first experimental confirmation of coordinated shear dynamics. Additionally, a new method to characterise the effects of temperature, and hence thermally-induced structural amorphisation is reported. Finally, for the first time, the frequency-dependent (dynamic) dielectric response of MOF materials, across the extended infrared (IR) spectral region was reported. The results were obtained from experimental synchrotron radiation IR reflectivity and DFT to reveal the low-к dielectric response of MOFs and established structure-property trends that highlight them as promising systems for microelectronic device applications.
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Yadnum, Sudarat. "Tailoring complex heterogeneous metal-organic framework structures." Thesis, Bordeaux, 2014. http://www.theses.fr/2014BORD0299/document.

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Dans cette thèse, de nouvelles stratégies pour la préparation de matériaux de type Metal-Organic-Frameworks (MOF) ont été étudiés et développés. L’électrodeposition bipolaire indirecte (IBED) a été utilisé pour préparer ZIF-8 et HKUST-1 sur des substrats métalliques de façon simple et avec une sélectivité spatiale. Ce concept devrait pouvoir être généralisée pour la synthèse de nombreux autres composés MOF, permettant ainsi une synthèse pas chère et verte, conduisant à de nouvelles générations de composites de type Janus basés sur des MOFs. En outre, des électrodes avec une structure hiérarchique macro-/ microporeux de HKUST-1 ont été préparées par une technique de dissolution-dépôt électrochimique. L'approche de synthèse mis au point est très pratique en ce qui concerne la durée des expériences, et ouvre diverses applications pour les MOFs. Enfin des nanoparticules de métaux nobles sur un substrat à base de MIL-101 ont été préparées comme la dernière partie de l'étude expérimentale par dépôt colloïdal. Ce concept peut être généralisé pour la synthèse d'autres composites nanoparticules métalliques / MOF, et pourrait améliorer l'activité catalytique des MOFs. En dehors de l'étude expérimentale, afin de comprendre mieux la catalyse de matériaux MOF, le comportement catalytique de Cu (II) dans le MOF-505 a été théoriquement étudié pour la réaction d'aldolisation Mukayiama par la théorie de densité fonctionnelle et comparé à celui d'un autre catalyseur, Cu-ZSM-5. En outre, le comportement catalytique d'amas homo- et hétéro-bimétalliques, qui sont des complexes métalliques qui représentent les agrégats métalliques dans les MOFs, a également été étudié théoriquement pour la réaction de cycloaddition de dioxyde de carbone et des oxydes d'éthylène
In this thesis, new strategies for the preparation of Metal 0rganic Frameworks (MOF) materials with designed structures were studied and developed. Indirect bipolar electrodeposition (IBED) was used to prepare ZIF-8 and HKUST-1 on metal substrates in a straightforward and site-selective way. This concept is expected to be able to be generalized for the synthesis of many other MOF compounds, thus allowing a cheap and green synthesis, leading to new generations of MOF-based Janus-type composites. Furthermore, rationally designed hierarchical macro-/microporous HKUST-1 electrodes were prepared via an electrochemical dissolution-deposition technique. The developed synthesis approach is very practical in terms of the time consumption, and opens up MOFs for various applications. Finally, MIL-101-supported noble metal nanoparticles were prepared as the last part of the experimental studies via a simple colloidal deposition technique. This concept might be generalized for the synthesis of other metal nanoparticle/MOF composites, and might improve the catalytic activity of MOFs. Apart from the experimental study, in order to gain a deeper insight into the catalysis of MOF materials, the catalytic behavior of Cu(II) in the paddle-wheel unit of MOF-505 was theoretically investigated for the Mukaiyama aldol reaction via the density functional theory and compared to that of another catalyst, Cu-ZSM-5 zeolite. Besides, the catalytic behavior of homo-metallic clusters and hetero-bimetallic clusters, that are the metal complexes representing the metal clusters in MOFs, were also theoretically investigated for the cycloaddition reaction of carbon dioxide and ethylene oxides
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Dawson, Daniel M. "Combined theoretical and experimental investigations of porous crystalline materials." Thesis, University of St Andrews, 2014. http://hdl.handle.net/10023/7053.

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This thesis combines solid-state nuclear magnetic resonance (NMR) spectroscopy, X-ray diffraction (XRD), chemical synthesis, isotopic enrichment and density-functional theory (DFT) calculations to provide insight into a number of microporous materials. The first class of materials studied is metal-organic frameworks (MOFs), where the presence of paramagnetic ions has a range of effects on the ¹³C NMR spectra, depending on the nature of the ligand-metal interactions. For the Cu²⁺-based MOFs, HKUST-1 and STAM-1, the assignment of the NMR spectra is non-intuitive, and unambiguous assignment requires specific ¹³C labelling of the organic linker species. It is shown that ¹³C NMR spectra of these two MOFs could act as a sensitive probe of the nature of “guest” molecules bound to the Cu²⁺. The second class of materials is aluminophosphates (AlPOs). It is shown that, using a series of relatively simple linear relationships with the crystal structure, the NMR parameters calculated by DFT (with calculation times of several hours) can be predicted, often with experimentally-useful accuracy, in a matter of seconds using the DIStortion analysis COde (DISCO), which is introduced here. The ambient hydration of the AlPO, JDF-2, to AlPO-53(A) is shown to occur slowly, with incomplete hydration after ~3 months. The resulting AlPO-53(A) is disordered and some possible models for this disorder are investigated by DFT. The final class of materials is gallophosphates (GaPOs), particularly GaPO-34 and related materials. The two as-prepared forms of GaPO-34 are characterised by solid-state NMR, and their calcination investigated by TGA and in-situ powder XRD. An unusual dehydrofluorinated intermediate phase is isolated and characterised for the first time by solid-state NMR. The fully calcined material is shown to be stable under anhydrous conditions, but hydrates rapidly in air. The hydrated material is stable under ambient conditions, but collapses upon heating. Partial dehydration without collapse is achieved by gentle heating or room-temperature evacuation. The impurity phases, GaPO₄ berlinite and GaPO-X are investigated by solid-state NMR and, while the structure of GaPO-X remains unknown, much structural information is obtained.
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Mohebbi, Elaheh. "Surface supported supramolecular architectures: an experimental and modeling study." Doctoral thesis, Università degli studi di Padova, 2019. http://hdl.handle.net/11577/3427304.

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L’auto-organizzazione di molecole organiche su superfici solide è uno degli approcci più diffusi per la creazione di architetture supramolecolari supportate di dimensioni controllate e con proprietà innovative. L’uso combinato di differenti interazioni di natura non covalente adsorbato–adsorbato e adsorbato–substrato consente infatti la modulazione dell’associazione di specie distinte in modo quasi altrettanto accurato che nei sistemi biologici, fonte primaria di ispirazione per ciò che può essere realizzato artificialmente. Il consenso sull’uso d’interazioni intermolecolari estese non covalenti nell’ingegnerizzazione di nanostrutture bidimensionali supportate prive di difetti è unanime. Ciononostante, i materiali così ottenuti sono spesso fragili, incapaci di resistere a condizioni aggressive, privi di stabilità meccanica ed inefficienti nei processi di trasferimento di carica intermolecolare; sono cioè materiali inadatti per applicazioni tecnologiche. La produzione di sistemi nanostrutturati supportati con proprietà predeterminate, privi di difetti e con risvolti applicativi implica quindi la sintesi di network covalenti robusti, non caratterizzati dalle limitazioni di cui sopra. In questa tesi di dottorato si è voluta esplorare sia sperimentalmente sia teoricamente la possibilità di stabilizzare covalentemente network supramolecolari funzionali in una/due dimensioni stimolando la formazione di legami covalenti tra molecole preorganizzate su una superficie.
The scientific community is nowadays focused on the design and the production of nm/μm-sized systems for their relevance to nanotechnology, energy production and storage, life science and environment. Advances in high performing computing and in synthetic/characterization methods make possible devising novel rational approaches to tailor properties of low-dimensional architectures of molecular networks on inorganic substrates; i.e., to control the electron transport properties of active layers and the reactivity of selected sites. As such, the self-assembly of functional architectures on appropriate surfaces is the most promising bottom-up approach to organize and integrate single molecules on solid substrates. As a consequence of the persistent progress in computational power and multiscale material modeling, new materials are less likely to be discovered by a trial-and-error approach. This points to a paradigm shift in modeling, away from reproducing known properties of known materials and towards simulating the properties of hypothetical composites as a forerunner to get real materials with desired characteristics. The interplay among multiscale material modeling, new synthetic routes and appropriate validation experiments is crucial to design the desired behavior at each length scale. In this PhD thesis we exploited integrated methodologies to provide interpretative tools about structure and functions of organic/inorganic hybrid nanostructured materials made of molecular mono-layers deposited on technological relevant substrates, suitable for applications in strategic areas such as catalysis, artificial photosynthesis, molecular electronics-magnetism and molecular recognition.
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Burrill, Daniel. "Density Functional Theory Study of Dilute Transition Metal Phthalocyanines." ScholarWorks @ UVM, 2015. http://scholarworks.uvm.edu/graddis/508.

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Organometallic (OM) crystals are studied in fields ranging from spintronics to photovoltaics. This thesis focuses on studying a particular class of OM crystals known as transition metal-phthalocyanines (TM-Pc) - a molecular crystal composed of chains of planar OM molecules with a transition metal center and four coordinated pyrrole-aromatic rings joined by nitrogen atoms, similar to porphyrin. The structure resembles a dish rack pattern where the planar TM-Pcs of adjacent chains are oriented nearly perpendicular to each other. While TM-Pcs have been studied for decades due to their interesting optical properties and applications as dyes, there has been recent interest in understanding the magnetic properties with various transition metals. Due to crystal arrangement, inter-chain interactions among TM-Pcs are relatively weak when compared to intra-chain interactions. This property allows the chains of TM-Pcs to be isolated and approximated as a pseudo 1D system. The electronic structure and spin exchange are computationally examined along chains of CuPc when they have been diluted with the metal-free variant, H2Pc. Density functional theory is employed with the Hubbard U correction to account for electron interactions on the copper d-orbitals. Since the diluted systems are effectively 1D with narrow bands along their stacking axis, a 1D Heisenberg model is applied where the exchange coefficient is determined through the Broken Symmetry method. Additionally, the effect of non-local corrections, used to determine structural features, on the Hubbard U and Heisenberg exchange coefficient, J, are discussed.
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McAllister, B. P. "A density functional theory study of reactions of metal and metal oxides." Thesis, Queen's University Belfast, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.426760.

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Books on the topic "Density functional theory, metal, organic"

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Sahni, Viraht. Quantal Density Functional Theory. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004.

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Kryachko, Eugene S. Energy Density Functional Theory of Many-Electron Systems. Dordrecht: Springer Netherlands, 1990.

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E, Ellis D., ed. Density functional theory of molecules, clusters, and solids. Dordrecht: Kluwer Academic Publishers, 1995.

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Gidopoulos, N. I. The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State. Dordrecht: Springer Netherlands, 2003.

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Sahni, Viraht. Quantal Density Functional Theory. Springer, 2018.

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Sahni, Viraht. Quantal Density Functional Theory. Springer London, Limited, 2016.

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Sahni, Viraht. Quantal Density Functional Theory. Springer, 2016.

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Ellis, D. E. Density Functional Theory of Molecules, Clusters, and Solids. Springer, 2012.

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Ellis, D. E. Density Functional Theory of Molecules, Clusters, and Solids. Springer London, Limited, 2012.

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Reichstein, Irwin, F. Bary Malik, and M. A. Hooshyar. Nuclear Fission and Cluster Radioactivity: An Energy-Density Functional Approach. Springer, 2005.

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Book chapters on the topic "Density functional theory, metal, organic"

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Liebsch, Ansgar. "Density Functional Theory of Metal Surfaces." In Electronic Excitations at Metal Surfaces, 5–48. Boston, MA: Springer US, 1997. http://dx.doi.org/10.1007/978-1-4757-5107-9_2.

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Ling, M. F. "Ab Initio Calculations of Magnetic Interactions in Magnetic Metal Alloys via the LSDF Approach." In Electronic Density Functional Theory, 381. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0316-7_27.

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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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Bérces, Attila, and Tom Ziegler. "Application of density functional theory to the calculation of force fields and vibrational frequencies of transition metal complexes." In Density Functional Theory III, 41–85. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-61132-0_2.

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Michelini, M. C., T. Marino, N. Russo, E. Sicilia, and M. Toscano. "Density Functional Theory Performance in Metal Containing Systems." In Fundamental World of Quantum Chemistry, 1117–39. Dordrecht: Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0113-7_43.

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Fortunelli, Alessandro, and Giovanni Barcaro. "Density-Functional Theory of Free and Supported Metal Nanoclusters and Nanoalloys." In Metal Clusters and Nanoalloys, 29–79. New York, NY: Springer New York, 2012. http://dx.doi.org/10.1007/978-1-4614-3643-0_2.

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Yarovsky, Irene, Michelle J. S. Spencer, and Ian K. Snook. "Metal Surfaces and Interfaces: Properties from Density Functional Theory." In Computational Methods for Large Systems, 515–59. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9780470930779.ch16.

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Salahub, D. R. "Density Functional Theory - Principles and Applications to Metal-Ligand Interactions." In Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces, 311–40. Dordrecht: Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2822-3_13.

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Kamachi, Takashi, Yoyo Hinuma, and Nobutsugu Hamamoto. "Recent Advances in Density Functional Theory (DFT) and Informatics Studies on Metal Oxide Surfaces." In Crystalline Metal Oxide Catalysts, 373–97. Singapore: Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-5013-1_13.

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Rosa, Angela, Giampaolo Ricciardi, Oleg Gritsenko, and Evert Jan Baerends. "Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory." In Principles and Applications of Density Functional Theory in Inorganic Chemistry I, 49–116. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/b97937.

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Conference papers on the topic "Density functional theory, metal, organic"

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Mancini, Ines, Andrea Defant, and Costantino Tomasi. "A Joint Study on Juglone Metal Complexes by Infrared Spectroscopy and Density Functional Theory Calculations." In The 17th International Electronic Conference on Synthetic Organic Chemistry. Basel, Switzerland: MDPI, 2013. http://dx.doi.org/10.3390/ecsoc-17-e005.

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Roberts, Kendric, and Yen-Lin Han. "Investigating Density Functional Theory’s Effectiveness in Studying Metal-Organic Frameworks Structures." In ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-11013.

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Abstract In combatting human induced climate change, carbon capture provides the potential to more slowly ease away from the dependence on hydrocarbon fuel sources, while mitigating the amount of CO2 released into the atmosphere. One promising material to use is metal-organic frameworks (MOF’s). MOF’s offer an immense variety in potential exceptionally porous structures, a property important in separation. As a result of practical experimental measurements being expensive and time consuming, interest in accomplishing the same goal through modeling has also increased. Using density functional theory to optimize the approximate experimentally measured atomic geometries has been shown to have sufficient accuracy. A previous study by Nazarian et al. was performed to optimize structures on the CoRE MOF Database using a supercomputer. The purpose of this study was to attempt to replicate their work done with a single MOF using computational resources more commonly available. Furthermore, as time tends to be the limiting factor in conducting these studies, the use of a smearing function was adjusted for two optimizations to see if any considerable improvement on the efficiency of the optimizations could be made. Our results show both optimizations improved the bond length accuracy relative to the raw data compared with the optimization from Nazarian, et al. The optimization with a more present smearing effect was able to converge the electron field in roughly half the time, while still showing nearly the same results, except for slightly more variability in the bond lengths involving transition metals. Unfortunately, the improvement in bond length, did not correspond in consistent improvement of the larger cell defining metrics. This shows that either a different energy minimum was found or the relationship between the larger cell parameters, with the more local parameters such as bond length is too complex for the method to effectively solve.
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Barrionuevo, Manoel V. F., Yuri Dezotti, Rafael Añez, Wdeson Pereira Barros, and Miguel A. San-Miguel. "Structural, Electronic, Magnetic and Adsorption Study of a Cu–3,4–Hpvb MOF." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202034.

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Herein, we present a theoretical study of a proposed metal-organic framework (MOF) based on Cu complexes of 3{2-(4-pyridinyl)vinylbenzoic} acid (3,4–Hpvb), which belongs to a monoclinic crystal symmetry system of type P121/c1. By using periodic boundary conditions (PBC) within the density functional theory (DFT) framework, as well as through the density of states (DOS) analysis, we suggest that thanks to the metal center, the bulk material has a magnetic character of about 2.27 μB/cell. All the coordinated atoms presented a slight magnetization character, and more interestingly, the carboxylic carbon from the acid groups is also influenced by the partial magnetization of its oxygen atom, which coordinates to the metal center. Yet for the adsorption studies, we show that the adsorption of a monoatomic gas as Ar tends to present little to no polarization of the MOF’s organic structure, and there is a decrease of the adsorption energy as more Ar atoms are added to the pore. Also, for CO2 the adsorption energy tends to decrease from 1 to 2 molecules but increase as the pore is populated with 3 to 4 molecules, causing a significant polarization of the MOF’s structure. Finally, we investigated the adsorption of dimethylformamide (DMF), which caused an expressive polarization of the MOF’s structure, and showed a strong interaction with the MOF, with increasing strength from 1 to 4 molecules.
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Bebeau, Jon M., and Arash Takshi. "Density functional theory analysis of perovskite at ambient temperature." In Organic, Hybrid, and Perovskite Photovoltaics XXII, edited by Zakya H. Kafafi, Paul A. Lane, Gang Li, Ana Flávia Nogueira, and Ellen Moons. SPIE, 2021. http://dx.doi.org/10.1117/12.2594937.

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Paul, Debolina, Jyotirmoy Deb, Barnali Bhattacharya, and Utpal Sarkar. "Density functional theory study of pristine and transition metal doped fullerene." In DAE SOLID STATE PHYSICS SYMPOSIUM 2016. Author(s), 2017. http://dx.doi.org/10.1063/1.4980340.

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Day, P., K. Nguyen, and R. Pachter. "Organic Materials for Multiphoton Absorption:  Time-Dependent Density Functional Theory Calculations." In 2007 DoD High Performance Computing Modernization Program Users Group Conference. IEEE, 2007. http://dx.doi.org/10.1109/hpcmp-ugc.2007.58.

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Nath, B. Gayathri, Saravanan Chinnusamy, C. M. Anjali, Hanjith Chandran, Nasrin I. Shaikh, and Milind S. Dangate. "Density functional theory study of organic small molecules for renewable energy system." In 2017 International Conference on Technological Advancements in Power and Energy (TAP Energy). IEEE, 2017. http://dx.doi.org/10.1109/tapenergy.2017.8397206.

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Park, Ji-Sang, Matthew D. Sampson, Alex B. F. Martinson, and Maria K. Y. Chan. "First-Principles Density Functional Theory Calculation of Metal-Substituted Lead Halide Perovskite." In 2017 IEEE 44th Photovoltaic Specialists Conference (PVSC). IEEE, 2017. http://dx.doi.org/10.1109/pvsc.2017.8366217.

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Karamad, Mohammadreza, Amir Barati Farimani, Rishikesh Magar, Samira Siahrostami, and Ian Gates. "Density Functional Theory Screening of Transition Metal Nitrides for CO Electrochemical Reduction." In Materials for Sustainable Development Conference (MAT-SUS). València: FUNDACIO DE LA COMUNITAT VALENCIANA SCITO, 2022. http://dx.doi.org/10.29363/nanoge.nfm.2022.065.

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Kronik, Leeor. "Structural, Electronic, and Optical Properties of Organic Electronic Materials from Density Functional Theory." In Laser Science. Washington, D.C.: OSA, 2015. http://dx.doi.org/10.1364/ls.2015.lm3h.3.

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Reports on the topic "Density functional theory, metal, organic"

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Decolvenaere, Elizabeth, and Ann Elisabet Wills. DENSITY FUNCTIONAL THEORY APPLIED TO TRANSITION METAL ELEMENTS AND BINARIES: DEVELOPMENT APPLICATION AND RESULTS OF THE V-DM/16 TEST SET. Office of Scientific and Technical Information (OSTI), October 2016. http://dx.doi.org/10.2172/1562832.

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Dobbins, Tabbetha. UNDERSTANDING THE LOCAL ATOMIC LEVEL EFFECTS OF DOPANTS IN COMPLEX METAL HYDRIDES USING SYNCHROTRON XRAY ABSORPTION SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY. Office of Scientific and Technical Information (OSTI), February 2013. http://dx.doi.org/10.2172/1063111.

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