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Статті в журналах з теми "DFT Framework"
Chattaraj, Pratim Kumar, and Santanab Giri. "Electrophilicity index within a conceptual DFT framework." Annual Reports Section "C" (Physical Chemistry) 105 (2009): 13. http://dx.doi.org/10.1039/b802832j.
Повний текст джерелаPalos, Etienne, Saswata Dasgupta, Eleftherios Lambros, and Francesco Paesani. "Data-driven many-body potentials from density functional theory for aqueous phase chemistry." Chemical Physics Reviews 4, no. 1 (March 2023): 011301. http://dx.doi.org/10.1063/5.0129613.
Повний текст джерелаNazarian, Dalar, P. Ganesh, and David S. Sholl. "Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks." Journal of Materials Chemistry A 3, no. 44 (2015): 22432–40. http://dx.doi.org/10.1039/c5ta03864b.
Повний текст джерелаWang, Yong, Jiangfeng Yang, Zhengjie Li, Zhuoming Zhang, Jinping Li, Qingyuan Yang, and Chongli Zhong. "Computational study of oxygen adsorption in metal–organic frameworks with exposed cation sites: effect of framework metal ions." RSC Advances 5, no. 42 (2015): 33432–37. http://dx.doi.org/10.1039/c5ra04791a.
Повний текст джерелаLi Wei, Li Wei, and Bing-Wu Fang Li Wei. "Safety Analysis Method of Mixed Failure Model using Temporal Bayesian Network." 網際網路技術學刊 23, no. 4 (July 2022): 727–34. http://dx.doi.org/10.53106/160792642022072304008.
Повний текст джерелаSoto-Quiros, Pablo. "A Parallel Framework with Block Matrices of a Discrete Fourier Transform for Vector-Valued Discrete-Time Signals." Scientific World Journal 2015 (2015): 1–7. http://dx.doi.org/10.1155/2015/348517.
Повний текст джерелаChermak, E., B. Mussard, J. G. Ángyán, and P. Reinhardt. "Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework." Chemical Physics Letters 550 (October 2012): 162–69. http://dx.doi.org/10.1016/j.cplett.2012.08.073.
Повний текст джерелаSrivastava, D. J., P. Florian, J. H. Baltisberger, and P. J. Grandinetti. "Correlating geminal 2JSi–O–Si couplings to structure in framework silicates." Physical Chemistry Chemical Physics 20, no. 1 (2018): 562–71. http://dx.doi.org/10.1039/c7cp06486a.
Повний текст джерелаGao, Yi, Xiaojun Wu, and Xiao Cheng Zeng. "Designs of fullerene-based frameworks for hydrogen storage." J. Mater. Chem. A 2, no. 16 (2014): 5910–14. http://dx.doi.org/10.1039/c3ta13426a.
Повний текст джерелаMORBEC, J. M., and K. CAPELLE. "EXACT AND APPROXIMATE RELATIONS FOR THE SPIN-DEPENDENCE OF THE EXCHANGE ENERGY IN HIGH MAGNETIC FIELDS." International Journal of Modern Physics B 23, no. 12n13 (May 20, 2009): 3004–8. http://dx.doi.org/10.1142/s0217979209062712.
Повний текст джерелаДисертації з теми "DFT Framework"
Bagdžiūnas, Gintautas. "Synthesis, Structural and Association studies of Chiral Supramolecular Tectones Based on Bicyclo[3.3.1]nonane Framework." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2012. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2012~D_20121227_090127-82609.
Повний текст джерелаSupramolekulinė chemija – tyrimų kryptis, nagrinėjanti struktūras, sudarytas iš riboto ir neriboto skaičiaus molekulių (tektonų), sąveikaujančių tarpusavyje silpnosiomis nekovalentinėmis sąveikomis. Žinoma, kad medžiagų savybės užkoduotos ne tik molekulių struktūroje, bet ir jų tarpusavio išsidėstyme. Savo ruožtu, chirališkumas yra vienas iš faktorių, leidžiančių vienoms molekulėms atpažinti kitas. Pagrindiniai disertacijos tikslai: nustatyti 1) chiralinių, konformaciškai suvaržytų bei labilių junginių, turinčių biciklo[3.3.1]nonano fragmentą, chromoforų prigimties, tarpusavio orientacijos ir atstumo įtaką chiroptinėms savybėms, 2) chiralinių tripakeistų aromatinių, turinčių biciklo[3.3.1]nonano pakaitus, ir kompleksinių paladžiociklinių junginių chirališkumo ir struktūros įtaką formuojant įvairaus lygio tvarkias supramolekulines struktūras. Naudojantis apskritiminio dichroizmo spektroskopijair teoriškai atliktais ab initio skaičiavimais charakterizuotos molekulės, turinčios įvairios elektroninės prigimties chromoforus, bei jose vykstantys elektroniniai šuoliai. Susintetinti tripakeisti aromatiniai junginiai, turintys išorinius biciklo[3.3.1]nonano ir įvairių dydžių aromatinius fragmentus. Ištirta tokių save atpažįstančių chiralinių tripakeistų aromatinių junginių struktūros įtaka supramolekulinei asociacijai tirpale ir ant paviršiaus. Nustatyta, kad susintetinti V formos chiralinis ir raceminis dialkinbiciklo[3.3.1]nonenil- ligandai, turintys koordinuojantį piridino pakaitą... [toliau žr. visą tekstą]
Seymour, Valerie Ruth. "Multinuclear solid-state NMR for the characterisation of inorganic materials." Thesis, University of St Andrews, 2013. http://hdl.handle.net/10023/3672.
Повний текст джерелаRamakrishnan, Raghunathan [Verfasser], Manfred [Akademischer Betreuer] Kleber, and Notker [Akademischer Betreuer] Rösch. "The DFT+U Method in the Framework of the Parallel Density Functional Code ParaGauss / Raghunathan Ramakrishnan. Gutachter: Manfred Kleber. Betreuer: Notker Rösch." München : Universitätsbibliothek der TU München, 2011. http://d-nb.info/1012187071/34.
Повний текст джерелаYadnum, Sudarat. "Tailoring complex heterogeneous metal-organic framework structures." Thesis, Bordeaux, 2014. http://www.theses.fr/2014BORD0299/document.
Повний текст джерелаIn 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
Combelles, Cécil. "Modélisation ab-initio Appliquée à la Conception de Nouvelles Batteries Li-Ion." Phd thesis, Université Montpellier II - Sciences et Techniques du Languedoc, 2009. http://tel.archives-ouvertes.fr/tel-00421182.
Повний текст джерелаSilaghi, Marius-Christian. "Ab initio Molecular Modelling of the Dealumination and Desilication Mechanisms of Relevant Zeolite Frameworks." Thesis, Lyon, École normale supérieure, 2014. http://www.theses.fr/2014ENSL0930/document.
Повний текст джерелаZeolites are crystalline microporous aluminosilicates widely used in refining, petrochemistry and biomass conversion. However, diffusion limitation and confinement effect can promote the formation of undesired products. The introduction of mesopores by dealumination and/or desilication ("hierarchical zeolites") is a possible solution widely used experimentally. Nevertheless, the mechanisms of these demetallation reactions are poorly described at the molecular scale. We determine the mechanisms of the formation of extraframework Al species (EFAL) for zeotypes MOR, FAU, MFI and CHA occurring during the dealumination process, possibly associated with desilication. First-Principles periodic density functional theory (DFT) and hybrid QM/QM calculations have been employed in order to analyze full reaction paths leading to extraframework species and to quantify the activation energies of the determining steps. It has been demonstrated that the initiation of an Al-O(H) bond break takes place via water adsorption on the Al atom in anti-Position to the Brønsted acid site, via a penta- or tetra-Coordinated Al species. Such species are shown to be at the initiation of the Al dislodgement from the zeolitic framework. Despite a strong structural heterogeneity of T sites, we determined Brønsted-Evans-Polanyi (BEP) relationships for the entire dealumination pathway. Moreover, it is shown that not only the initiation and propagation mechanisms are primordial for the understanding of an Al extraction, but also the confinement effect on EFAL species within the zeolites cavities. Finally, from the energy profile of combined dealumination/desilication pathways, we show that it is thermodynamically favoured to extract extraframework Si species (EFSI) in the course of dealumination
Kříž, Blažej. "Framework pro tvorbu generátorů dat." Master's thesis, Vysoké učení technické v Brně. Fakulta informačních technologií, 2012. http://www.nusl.cz/ntk/nusl-236623.
Повний текст джерелаBhatti, Asif Iqbal. "Calculs ab-initio et simulations atomistiques des propriétés thermodynamiques et cinétiques de complexes de métaux de transition utilisés comme batteries." Thesis, Université Grenoble Alpes (ComUE), 2018. http://www.theses.fr/2018GREAI092/document.
Повний текст джерелаAbstract Standard redox potentials for mono and bi-nuclear transition metal (TM) complexes left[Mleft(dmbpyright)_{3}right]^{n+}nCi^{-}, have been investigated using First Principles Calculation. Three metal centers are investigated: Fe, Ru, and Cu. Our modeling is validated on mono-nuclear compounds. This approach consists in determining the best small polymer (bi-nuclear) made out of these monomers for a battery application. For that, we varied the three available degrees of freedom i.e., the nature of the central TM atom (Fe, Ru, and Cu), counter-ions Ci=PF_{6}^{-}, TFSI^{-} and ClO_{4}^{-} in interaction with the polymer, and the alkyl chain -left(CH_{2}right)_{n}- of length n that connects both mono-nuclear in the bi-nuclear compound. The Iron compound with -left(CH_{2}right)_{n=6}- is found to be the best candidate. The left[Culeft(dmbpyright)_{2}right]^{n+}nCi^{-} complex shows too much structure deformation upon loading, making it less reliable for cathode material. Moreover, we studied two XC functional, PBE and PBE0 and found, for three complexes PBE approximation retains the ligand field picture whereas PBE0 functional induces an exaggerated and unexpected band dispersion by dissolving the ligand field picture expected for the octahedral environment of the TM in the studied complexes. These findings validate that hybrid functional for which it was designed to localize and cancel self-interaction error does not work for all system. More particularly, the PBE0 approximation fails to model the three complexes (Fe, Ru, and Cu) in functional conditions (in the field made by the counter-ions).Abstract Further, we have developed an atomistic potential relying on the Force Field scheme for the Iron complex in order to study the dynamical properties of this compound at larger simulation scale (3D reticulated polymerization made of our Fe complex monomers). We made an intensive use of our DFT data (energies, geometries, spin-state configurations and calculated vibrational properties) to develop the required parameters entering the model. Moreover, computational techniques (written python language) were developed specifically to create a 3D structure of transition metal complexes satisfying the condition to be fully reticulated. Bounding conditions had to be designed and a procedure aiming at fixing reliable and physical effective charges on each atom of the simulation cell (compatible with DFT results) were developed. Our first simulations have been attached to calculate the diffusion coefficients of the counter-ions in both the fully loaded and unloaded states. A more ambitious and realistic calculation aims at investigating the paths of the counter-ions when one single center starts to be loaded in an unloaded environment.Abstract Keyword: Polymer, Electrochemistry, Li-ion Battery, DFT, Force Field development, 3D structure, Atomistic modeling
Linha, Martin. "JSF framework pro komplexní vizualizaci dat." Master's thesis, Vysoká škola ekonomická v Praze, 2015. http://www.nusl.cz/ntk/nusl-193126.
Повний текст джерелаGarritson, Emily M. "DDT: Historical Framework, Current Uses, & Future Implications." Miami University Honors Theses / OhioLINK, 2008. http://rave.ohiolink.edu/etdc/view?acc_num=muhonors1209157311.
Повний текст джерелаКниги з теми "DFT Framework"
Maslo, Andreas. .NET Framework developer's guide: [effektiv programmieren mit den .NET-Sprachen]. Mu nchen/Germany: Markt-und-Technik-Verl., 2002.
Знайти повний текст джерелаA, LaMacchia Brian, ed. .NET framework security. Boston: Addison-Wesley, 2002.
Знайти повний текст джерелаProgramming entity framework. Beijing: O'Reilly, 2009.
Знайти повний текст джерелаBhasin, Hersh. ASP.NET: [Acitve Server Pages ; Projekte von Profis fu r Profis: ASP im NET Framework ; Datenbankzugriffe mit ADO.NET ; Arbeiten mit Formularen und kontrollen ; Web-Service mit VisualStudio.NET erstellen]. Du sseldorf: Sybex, 2002.
Знайти повний текст джерелаSchwichtenberg, Holger. Programmierung mit der .NET-Klassenbibliothek: Zugriff auf das Windows-Betriebssystem mit Visual Basic .NET und C# ; [Durchblick im Dschungel der .NET-Klassen ; basiert auf der Final des .NET Frameworks]. Mu nchen: Addison-Wesley, 2002.
Знайти повний текст джерелаOpen Source .Net development. Boston: Addison Wesley, 2004.
Знайти повний текст джерелаAndy, Longshaw, and Roxburgh Peter, eds. Microsoft Visual J# .Net: Core reference. Redmond, Wash: Microsoft Press, 2002.
Знайти повний текст джерелаJ, Deitel Paul, Nieto T. R, and Deitel Harvey M. 1945-, eds. Visual Basic. NET: How to program. 2nd ed. Upper Saddle River, N.J: Prentice Hall, 2002.
Знайти повний текст джерелаHarbours and maritime networks as complex adaptive systems: International workshop "Harbours and maritime Networks as Complex Adaptive Systems" at the Römisch-Germanisches Zentralmuseum in Mainz, 17.-18.10.2013, within the framework of the Special Research Programme (DFG-SPP 1630) "Harbours from the Roman Period to the Middle Ages". Mainz: Verlag des Römisch-Germanischen Zentralmuseums, 2015.
Знайти повний текст джерелаNakov, Svetlin. Fundamentals of Computer Programming with C#: The Bulgarian C# Book. Sofia, Bulgaria: Svetlin Nakov, 2013.
Знайти повний текст джерелаЧастини книг з теми "DFT Framework"
Hassouna, M. Sabry, Aly A. Farag, and Robert Falk. "Differential Fly-Throughs (DFT): A General Framework for Computing Flight Paths." In Lecture Notes in Computer Science, 654–61. Berlin, Heidelberg: Springer Berlin Heidelberg, 2005. http://dx.doi.org/10.1007/11566465_81.
Повний текст джерелаHamza, Rafik, Alzubair Hassan, and Akash Suresh Patil. "A Lightweight Secure IoT Surveillance Framework Based on DCT-DFRT Algorithms." In Machine Learning for Cyber Security, 271–78. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-30619-9_19.
Повний текст джерелаKnoop, Jens. "From DFA-Frameworks to DFA-Generators: A Unifying Multiparadigm Approach." In Tools and Algorithms for the Construction and Analysis of Systems, 360–74. Berlin, Heidelberg: Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/3-540-49059-0_25.
Повний текст джерелаNakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series, 209–55. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.
Повний текст джерелаCrines, Gerry, Sarah Salahuddin, and Donald Mackinnon. "DEFT – A Test Framework to Aid Decision Making." In Communications in Computer and Information Science, 273–76. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-30439-2_30.
Повний текст джерелаSekine, Takemasa. "Legal Framework for Data Free Flow with Trust (DFFT)." In Changing Orders in International Economic Law Volume 2, 115–26. London: Routledge, 2023. http://dx.doi.org/10.4324/9781003193104-12.
Повний текст джерелаRawlings, Christopher John, and Robert P. Davey. "From Farm to FAIR: The Trials of Linking and Sharing Wheat Research Data." In Towards Responsible Plant Data Linkage: Data Challenges for Agricultural Research and Development, 107–23. Cham: Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-031-13276-6_6.
Повний текст джерелаBröring, Andre, Lukasz Wisniewski, and Alexander Belyaev. "Cross-Company Data Exchange with Asset Administration Shells and Distributed Ledger Technology." In Technologien für die intelligente Automation, 51–62. Berlin, Heidelberg: Springer Berlin Heidelberg, 2022. http://dx.doi.org/10.1007/978-3-662-64283-2_4.
Повний текст джерелаAudet, Charles, Cong-Kien Dang, and Dominique Orban. "Algorithmic Parameter Optimization of the DFO Method with the OPAL Framework." In Software Automatic Tuning, 255–74. New York, NY: Springer New York, 2010. http://dx.doi.org/10.1007/978-1-4419-6935-4_15.
Повний текст джерелаKhare, Pallavi. "A Novel Image Functioned Framework for Steganography Using PS-DCT Approach." In Lecture Notes in Networks and Systems, 73–84. Singapore: Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-16-0980-0_8.
Повний текст джерелаТези доповідей конференцій з теми "DFT Framework"
Skoncej, Patryk. "Fault Injection Framework for embedded memories." In 2013 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFTS). IEEE, 2013. http://dx.doi.org/10.1109/dft.2013.6653586.
Повний текст джерелаBolchini, Cristiana, and Antonio Miele. "An Application-Level Dependability Analysis Framework for Embedded Systems." In 2011 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFT). IEEE, 2011. http://dx.doi.org/10.1109/dft.2011.25.
Повний текст джерелаBaldassari, Alessandro, Cristiana Bolchini, and Antonio Miele. "A dynamic reliability management framework for heterogeneous multicore systems." In 2017 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFT). IEEE, 2017. http://dx.doi.org/10.1109/dft.2017.8244440.
Повний текст джерелаFukushi, Masura, Susumo Horiguchi, Luke Demoracski, and Fabrizio Lombardi. "A Scalable Framework for Defect Isolation of DNA Self-assemlbled Networks." In 2007 22nd IEEE International Symposium on Defect and Fault-Tolerance in VLSI Systems. IEEE, 2007. http://dx.doi.org/10.1109/dft.2007.38.
Повний текст джерелаRao, Sushmita Kadiyala, Ryan Robucci, and Chintan Patel. "Framework for dynamic estimation of power-supply noise and path delay." In 2013 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFTS). IEEE, 2013. http://dx.doi.org/10.1109/dft.2013.6653618.
Повний текст джерелаBeltrame, G., C. Bolchini, L. Fossati, A. Miele, and D. Sciuto. "A Framework for Reliability Assessment and Enhancement in Multi-Processor Systems-On-Chip." In 22nd IEEE International Symposium on Defect and Fault-Tolerance in VLSI Systems (DFT 2007). IEEE, 2007. http://dx.doi.org/10.1109/dft.2007.35.
Повний текст джерелаBolchini, Cristiana, Fabrizio Castro, and Antonio Miele. "A Fault Analysis and Classifier Framework for Reliability-Aware SRAM-Based FPGA Systems." In 2009 24th IEEE International Symposium on Defect and Fault Tolerance in VLSI Systems (DFT). IEEE, 2009. http://dx.doi.org/10.1109/dft.2009.10.
Повний текст джерелаRosa, Felipe, Fernanda Kastensmidt, Ricardo Reis, and Luciano Ost. "A fast and scalable fault injection framework to evaluate multi/many-core soft error reliability." In 2015 IEEE International Symposium on Defect and Fault Tolerance in VLSI and Nanotechnology Systems (DFTS). IEEE, 2015. http://dx.doi.org/10.1109/dft.2015.7315164.
Повний текст джерелаGong, Rui, Kui Dai, and Zhiying Wang. "A Framework to Evaluate the Trade-Off among AVF, Performance and Area of Soft Error Tolerant Microprocessors." In 2008 23rd IEEE International Symposium on Defect and Fault Tolerance in VLSI Systems (DFTVS). IEEE, 2008. http://dx.doi.org/10.1109/dft.2008.9.
Повний текст джерелаPawar, Sameer, and Kannan Ramchandran. "A hybrid DFT-LDPC framework for fast, efficient and robust compressive sensing." In 2012 50th Annual Allerton Conference on Communication, Control, and Computing (Allerton). IEEE, 2012. http://dx.doi.org/10.1109/allerton.2012.6483460.
Повний текст джерелаЗвіти організацій з теми "DFT Framework"
Goodwin, Sarah, and Ben Naismith. Assessing Listening on the Duolingo English Test. Duolingo, June 2023. http://dx.doi.org/10.46999/corj9896.
Повний текст джерелаNiesten, Hannelore. Are Digital and Traditional Financial Services Taxed the Same? A Comprehensive Assessment of Tax Policies in Nine African Countries. Institute of Development Studies, April 2023. http://dx.doi.org/10.19088/ictd.2023.015.
Повний текст джерелаNiesten, Hannelore. Are Digital and Traditional Financial Services Taxed the Same? A Comprehensive Assessment of Tax Policies in Nine African Countries. Institute of Development Studies, April 2023. http://dx.doi.org/10.19088/ictd.2023.014.
Повний текст джерелаGhosh, Somnath, Stanislav I. Rokhlin, and Harry Millwater. A Novel Probabilistic Multi-Scale Modeling and Sensing Framework for Fatigue Life Prediction of Aerospace Structures and Materials: DCT Project. Fort Belvoir, VA: Defense Technical Information Center, August 2012. http://dx.doi.org/10.21236/ada583146.
Повний текст джерелаMunoz, Laura, Giulia Mascagni, Wilson Prichard, and Fabrizio Santoro. Should Governments Tax Digital Financial Services? A Research Agenda to Understand Sector-Specific Taxes on DFS. Institute of Development Studies (IDS), February 2022. http://dx.doi.org/10.19088/ictd.2022.002.
Повний текст джерелаAlhasson, Haifa F., and Shuaa S. Alharbi. New Trends in image-based Diabetic Foot Ucler Diagnosis Using Machine Learning Approaches: A Systematic Review. INPLASY - International Platform of Registered Systematic Review and Meta-analysis Protocols, November 2022. http://dx.doi.org/10.37766/inplasy2022.11.0128.
Повний текст джерелаBurstein, Jill. Duolingo English Test Responsible AI Standards. Duolingo, March 2023. http://dx.doi.org/10.46999/vcae5025.
Повний текст джерелаTao, Gang, and Mark Stephens. PR-244-18702-R01 Evaluation of Casing Integrity for Underground Storage Wells. Chantilly, Virginia: Pipeline Research Council International, Inc. (PRCI), June 2021. http://dx.doi.org/10.55274/r0012101.
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