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

Contents

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

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

Author: Grafiati
Published: 9 March 2023
Last updated: 19 July 2025

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

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Shaker, L. M., A. A. Al-Amiery, M. A. I. Al-Hamid, and W. K. Al-Azzawi. "Understanding the mechanism of organic corrosion inhibitors through density functional theory." Koroze a ochrana materiálu 68, no. 1 (2024): 9–21. http://dx.doi.org/10.2478/kom-2024-0002.

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Abstract Organic corrosion inhibitors have been widely used to prevent and mitigate the damaging effects of corrosion on metal surfaces. However, their underlying mechanisms of action and effectiveness are still not fully understood. In recent years, the use of density functional theory (DFT) has emerged as a powerful tool to investigate the interaction between organic inhibitors and metal surfaces at the molecular level. This review article provides an overview of the principles of DFT, its advantages and limitations, and its application to the study of organic corrosion inhibitors. The facto
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Davis, Shinta, E. Athira, and Vijisha K. Rajan. "Density functional theory to decrypt metal-organic framework-A review." Computational Materials Science 247 (January 2025): 113537. http://dx.doi.org/10.1016/j.commatsci.2024.113537.

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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 (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 (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
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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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Vogel, Dayton J., Dorina F. Sava Gallis, Tina M. Nenoff, and Jessica M. Rimsza. "Structure and electronic properties of rare earth DOBDC metal–organic-frameworks." Physical Chemistry Chemical Physics 21, no. 41 (2019): 23085–93. http://dx.doi.org/10.1039/c9cp04038b.

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Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.
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Arhangelskis, Mihails, Athanassios D. Katsenis, Andrew J. Morris, and Tomislav Friščić. "Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks." Chemical Science 9, no. 13 (2018): 3367–75. http://dx.doi.org/10.1039/c7sc05020h.

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We report a periodic density-functional theory evaluation of putative frameworks, including a topologically novel arhangelskite (arh) structure, based on the pentazolate ion, the ultimate all-nitrogen, inorganic member of the azolate series of aromatic 5-membered ring anions.
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Demir, Hakan, Jeffery A. Greathouse, Chad L. Staiger, John J. Perry IV, Mark D. Allendorf, and David S. Sholl. "DFT-based force field development for noble gas adsorption in metal organic frameworks." Journal of Materials Chemistry A 3, no. 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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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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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
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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 mate
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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 hiérarchi
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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 requi
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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 covalen
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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
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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. Springer Berlin Heidelberg, 2004.

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

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E, Ellis D., ed. Density functional theory of molecules, clusters, and solids. 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. 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, 2016.

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Sahni, Viraht. Quantal Density Functional Theory. Springer London, Limited, 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 Berlin / Heidelberg, 2010.

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

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Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

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AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculating the electronic structures of molecular crystals are discussed: cluster-model/periodic-model (CM/PM)-combined method and quantum mechanics/periodic-molecular mechanics (QM/periodic-MM) method. In the CM/PM-combined method, an infinite crystal system is calculated by the DFT method under periodic boundary condition, and important moieties, which are represented by CMs, are calculated by either DFT method with hybrid-type functionals or wave function theories such as the Møller–Plesset second-order perturbation theory (MP2), spin-component-scaled-MP2, and coupled-cluster singles and doubles theory with perturbative triples (CCSD(T)). This method is useful for gas adsorption into crystals such as metal–organic frameworks. In the QM/periodic-MM method, an important moiety is calculated using a QM method such as the DFT method with hybrid-type functionals and wave function theories, where the effects of the crystal are incorporated into the QM calculation via the periodic MM method using a classical force field. This method is useful for theoretical studies of excited states and chemical reactions. The applications of these methods in the following processes are described in this chapter: adsorption of gas molecules on metal–organic frameworks, chemical reactions in crystals, and luminescence of the crystals of transition metal complexes. To the best of our knowledge, the theoretical calculations conducted in this chapter show one of the successful approaches of electronic structure theories to molecular crystals, because of the reasonable and practical approximations.
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Liebsch, Ansgar. "Density Functional Theory of Metal Surfaces." In Electronic Excitations at Metal Surfaces. 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. 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. 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. 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. 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. 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. 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. 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. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-5013-1_13.

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

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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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Wang, Lin, Ke Yang, Ping Yu, et al. "Density Functional Theory Calculation of Hydrogen Adsorption on Metal-Doped WO3 Monolayer." In 2024 International Conference on New Trends in Computational Intelligence (NTCI). IEEE, 2024. https://doi.org/10.1109/ntci64025.2024.10776523.

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Gao, Yanlin, and Susumu Okada. "Energetics and electronic structures of Nb-doped WSSe layers." In JSAP-Optica Joint Symposia. Optica Publishing Group, 2024. https://doi.org/10.1364/jsapo.2024.18a_a35_5.

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Janus transition metal dichalcogenides (Janus TMDs) are a novel two-dimensional semiconductor. They consist of 3 atomic layers, where the transition metal layer is sandwiched by different chalcogen atom layers. This structural asymmetry produces a dipole moment normal to their layers, making them fascinating materials. The dipole moment provides the freedom to modulate the electronic structures of their stacking structures [1]. For example, bilayer Janus WSSe with SSe interface has staggered band edge alignment between two layers, while it has shallower or deeper band edge when it has SS or Se
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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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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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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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Kyung, Richard, and Ian Huh Choi. "Metal-Organic Frameworks and Porphyrins for Water Filtration Using Density Functional Theory." In 2023 IEEE 13th Annual Computing and Communication Workshop and Conference (CCWC). IEEE, 2023. http://dx.doi.org/10.1109/ccwc57344.2023.10099165.

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

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Myshakin, Evgeniy, Duy Mai, Swarom Kanitkar, Xinwei Bai, Wissam Saidi, and Daniel Haynes. Density Functional Theory and Experimental Studies of Mo/ZSM-5 Utilizing Metal Promoters for Enhancing Methane Dehydroaromatization. Office of Scientific and Technical Information (OSTI), 2025. https://doi.org/10.2172/2569613.

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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), 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), 2013. http://dx.doi.org/10.2172/1063111.

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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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