Relevant bibliographies by topics / DFT and TD-DFT calculations

Contents

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

Academic literature on the topic 'DFT and TD-DFT calculations'

Author: Grafiati
Published: 4 June 2021
Last updated: 26 July 2025

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Journal articles on the topic "DFT and TD-DFT calculations"

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Lee, JaMin, Sae Won Lee, and Young Sik Kim. "Noble Dibenzothiophene-Based Bipolar Hosts for Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence." Journal of Nanoscience and Nanotechnology 20, no. 11 (2020): 7191–95. http://dx.doi.org/10.1166/jnn.2020.18856.

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Novel thermally activated delayed fluorescence (TADF) host materials for blue electrophosphores-cence were designed by combining the electron acceptor dibenzothiophene (DBT) unit and the electron donor acridine derivatives into a single molecular unit by density functional theory (DFT). Depending on the optimal charge transfer, DFT and time-dependent DFT (TD-DFT) calculations for the ground state were performed to obtain the energy of the singlet (S1) and triplet (T1) excited states of the TADF material for Hartree-Fock percentage of TD-DFT. The sufficiently large separation between the HOMO a
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Cuong, Ngo Tuan. "ABSORPTION OF SOME SMALL SILVER CLUSTERS: DFT AND CASPT2 CALCULATIONS." Vietnam Journal of Science and Technology 55, no. 6A (2018): 72. http://dx.doi.org/10.15625/2525-2518/55/6a/12367.

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Two quantum chemical methods which are the time-dependent density functional theory (TD-DFT) and the complete active space CASPT2/CASSCF have been used in modeling absorption spectra of silver clusters Agn (n = 2, 3, 4, 6, 8). There is an overall good agreement between TD-DFT and CASPT2 results for transition energies. The absorption spectra of the Agn clusters examined can reasonably be simulated using the excitation energies obtained by either TD-DFT or CASPT2 method. The main result emerged from this calculation is that the TD-DFT method is suitable for treatment of excited states of Ag clu
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Gao, Yu, Wei Guan, Li-Kai Yan, and Zhong-Min Su. "A theoretical investigation on promising acceptor groups for POM-based dyes: from electronic structure to photovoltaic conversion efficiency." Journal of Materials Chemistry C 8, no. 1 (2020): 219–27. http://dx.doi.org/10.1039/c9tc04025k.

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Zhao, Yi Dan, and Yi Liao. "Application of Long-Range-Corrected Density Functional in Zinc Porphyrin for Dye-Sensitized Solar Cells." Advanced Materials Research 322 (August 2011): 120–24. http://dx.doi.org/10.4028/www.scientific.net/amr.322.120.

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In this work, we applied quantum chemical techniques (DFT and TD-DFT) to assess which level of theory is appropriate for calculating the ground- and excited-state structures of ZnP. The result of geometrical optimization of ZnP demonstrates that wB97XD can be an excellent method giving similar results with the experiment. However for TD-DFT calculations, TD-LC-wPBE/6-31G* was needed to replicate the optical transitions in toluene solution.
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Lee, Ja Min, Sae Won Lee, and Young Sik Kim. "Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Benzimidazole-Acridine Derivatives." Journal of Nanoscience and Nanotechnology 20, no. 8 (2020): 5070–74. http://dx.doi.org/10.1166/jnn.2020.17821.

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We designed novel thermally activated delayed fluorescence (TADF) host molecules for blue electrophosphorescence by combining the electron acceptor benzimidazole (BI) unit and the electron donor acridine derivatives into a single molecular unit based on density functional theory (DFT). We obtained the energies of the first singlet (S1) and the first triplet (T1) excited states of the TADF materials by performing DFT and time-dependent DFT (TD-DFT) calculations to the ground state using dependence on charge transfer amounts for the optimal Hartree-Fock percentage in the exchange-correlation of
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Bhunia, Apurba, Soumen Manna, Soumen Mistri, et al. "Synthesis, characterization, TDDFT calculation and biological activity of tetradentate ligand based square pyramidal Cu(ii) complexes." RSC Advances 5, no. 83 (2015): 67727–37. http://dx.doi.org/10.1039/c5ra12324k.

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Lee, Ja Min, Sae Won Lee, and Young Sik Kim. "Designing Noble Benzimidazole-Based Bipolar Hosts for Blue Organic Light-Emitting Diodes Using Thermally Activated Delayed Fluorescence Materials." Journal of Nanoscience and Nanotechnology 20, no. 11 (2020): 7196–200. http://dx.doi.org/10.1166/jnn.2020.18858.

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We designed a novel thermally activated delayed fluorescence (TADF) host molecules for blue elec-trophosphorescence by combining the electron acceptor benzimidazole (BI) unit and the electron donor acridine derivatives into a single molecular unit based on density functional theory (DFT). We obtained the energies of the first singlet (S1) and the first triplet (T1) excited states of the TADF materials by performing DFT and time-dependent DFT (TD-DFT) calculations on the ground state using dependence on charge transfer amounts for the optimal Hartree–Fock percentage in the exchange-correlation
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Gao, Siyan, Liang Liu, Bo Wen, and Xi Zhang. "Monolayer InSe photodetector with strong anisotropy and surface-bound excitons." Physical Chemistry Chemical Physics 23, no. 10 (2021): 6075–83. http://dx.doi.org/10.1039/d1cp00255d.

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Gao, Yu, Wei Guan, Likai Yan та Yanhong Xu. "Theoretical screening of promising donor and π-linker groups for POM-based Zn–porphyrin dyes in dye-sensitized solar cells". Physical Chemistry Chemical Physics 21, № 7 (2019): 3822–31. http://dx.doi.org/10.1039/c8cp07333c.

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A series of Zn–porphyrin dyes with different donor and π-linker groups based on the dye SM315 were systematically investigated to screen highly efficient candidates based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.
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Lv, Ying, Xi Kang, Sha Yang, et al. "Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters." RSC Advances 7, no. 81 (2017): 51538–45. http://dx.doi.org/10.1039/c7ra08421h.

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Dissertations / Theses on the topic "DFT and TD-DFT calculations"

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Lövgren, Robin. "Four-component DFT calculations of phosphorescence parameters." Thesis, Linköping University, Computational Physics, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19180.

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<p>Oscillator strengths and transition energies are calculated for several mono-substitutes of benzene and naphthalene molecules. The substituents investigated are chlorine, bromine and iodine. Calculations for these molecules are presented, at the Hartree-Fock and DFT level of theory. The functional used in DFT is CAM-B3LYP.</p>
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Rezazgui, Olivier. "Towards a bio-inspired photoherbicide : Synthesis and studies of fluorescent tagged or water-soluble." Thesis, Limoges, 2015. http://www.theses.fr/2015LIMO0132/document.

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Au cours de la dernière décennie, l’usage intensif des herbicides en agriculture a provoqué plusieurs crises sanitaires et environnementales. La recherche de nouveaux herbicides bio-inspirés est donc devenue une urgence, en particulier afin de réduire les risques de pollution. Les porphyrines, naturellement présentes dans les végétaux, sont des molécules photosensibles. En présence d’oxygène, leur photo-activation conduit à la production d’Espèces Réactives de l’Oxygène capables d’induire la mort cellulaire. Ce principe utilisé en thérapie photodynamique peut être transféré aux plantes, par ex
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Berghold, Gerd. "Towards very large scale DFT electronic structure calculations." [S.l. : s.n.], 2001. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB9519379.

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Busato, Marta <1995&gt. "Exploratory DFT calculations on some H2Cn isomers for astrochemical applications." Master's Degree Thesis, Università Ca' Foscari Venezia, 2021. http://hdl.handle.net/10579/20116.

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Our knowledge of chemistry is limited by our narrow terrestrial perspective. Unexpected and unique types of chemistry take place in the universe and, aside from spectroscopy, computational quantum chemistry is essential to explain and understand their secrets. After the discovery of the radiotelescope, the interest in astrochemistry grew rapidly, and, to date, about 250 molecules have been discovered in the interstellar medium or the circumstellar shells. The identification of interstellar molecules is crucial to the assignment of the diffuse interstellar bands, “a set of ubiquitous absorption
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KRIK, Soufiane. "Low-operating temperature chemiresistive gas sensors: Fabrication and DFT calculations." Doctoral thesis, Università degli studi di Ferrara, 2021. http://hdl.handle.net/11392/2488099.

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Despite advantages highlighted by Metal OXides (MOX) based gas sensors, these devices still present drawbacks in their performances (e.g. selectivity, stability and high operating temperature), so further investigations are necessary. Researchers tried to address these problems in several ways, which includes new synthesis methods for innovative materials based on MOX, such as solid solutions, addition of catalysts and doping of MOX by using external atoms or oxygen vacancies. Concerning this last issue, literature presents a lack of studies on how the arrangement and number of oxygen vacancie
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Paschoal, Alexandre Rocha. "Conformational polymorphism of modafinil investigated using DFT calculations and vibrational spectroscopy." Universidade Federal do CearÃ, 2007. http://www.teses.ufc.br/tde_busca/arquivo.php?codArquivo=816.

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Polymorphism, defined as the ability of a molecule (or a set of molecules) to adopt several packing arrangements, became, in the last decades, a field of research on its own. Among other advantages of studying polymorphic systems, one can cite the study of the influence of molecular packing on solid-state properties, a better understanding of nucleation and crystal growth mechanisms. These advantages became relevant due to their impacts on the control of bioavailability and processes in pharmaceutical industry. In the present work we study the polymorphism of a pharmaceutical substance, the mo
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Árdal, Kristinn Björgvin. "Hybrid functional calculations of a Te antisite in bulk CdTe." Thesis, Uppsala universitet, Materialteori, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-202595.

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The detection of gamma-rays is an important issue in a cast array ofindustries. CdTe is a semiconductor used for gamma-ray detectors whichcan operate at high temperatures. Density functional theory calculationsof the electronic structure within the Perdew-Burke-Ernzerhof exchange-correlation functional underestimate the bandgap of CdTe: the calculatedbandgap within PBE is less than half the experimental value. The useof a hybrid functional approach to exchange and correlation describes thebandgap correctly. The goal of this project was to nd out if PBE calcu-lations give an adequate descriptio
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Campanera, Alsina Josep Maria. "Theoretical characterisation of metallofullerenes." Doctoral thesis, Universitat Rovira i Virgili, 2005. http://hdl.handle.net/10803/9071.

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INFORME FINAL<br/>"Alguns importants descobriments de la ciència són accidentals. Això fou, certament, el cas del ful·lerè C60. Quan ara fa quatre anys, l'any 2000, vaig iniciar el treball d'investigació sobre els metal·loful·lerens m'havien arribat veus de la importància mediàtica d'aquestes noves estructures però no de la intensa història del seu descobriment. Aquesta m'ha fascinat. Sobretot quan l'any 2003 vaig tenir la possibilitat de fer una estada al grup del professor Kroto de la universitat de Sussex (Gran Bretanya). Llavors els textos, sorprenents però inerts, que havia llegit sobre l
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Abella, Guzman Laura. "Computations on Fullerenes: Characterization, Reactivity and Growth." Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/460692.

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Aquesta Tesi titulada ‘Computations on Fullerenes: Characterization, Reactivity and Growth’ es focalitza amb els mecanismes de formació i caracterització de ful·lerens prèviament detectats als experiments. Són caixes tancades de carboni formades per hexàgons i dotze pentàgons. Hem col·laborat amb diferents grups experimentals, per tant, ens hem centrat en entendre i racionalitzar els seus experiments. Diferents models de formació de ful·lerens han estat proposats, però encara avui segueix sent un misteri. Els nostres estudis donen completament suport al mecanisme de creixement bottom-up propos
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Symeonidou, Evgenia. "Synthesis, characterization and DFT study of new azaborinine compounds." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2020. http://amslaurea.unibo.it/21700/.

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In the framework of this thesis, a wide-ranging study of azaborinine derivatives was conducted, with a particular interest towards 9,10-B,N-phenanthrenes, holding an isosteric B-N unit in the place of a C=C bond and incorporating a B-C chiral axis. For this purpose, a preliminary theoretical study for four compounds of this class was carried out: conformational analysis and rotational energy barriers, UV-Vis absorption and fluorescence emission as well as theoretical ECD spectra of the atropisomeric structures were calculated by means of DFT and TD-DFT. An experimental attempt to synthesize an
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Books on the topic "DFT and TD-DFT calculations"

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Eriksson, Olle, Anders Bergman, Lars Bergqvist, and Johan Hellsvik. Aspects of the Solid State. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0002.

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Symmetries play an important role in the theory of the solid state. As will be developed in this Chapter, DFT calculations for crystalline materials are commonly performed for the irreducible part of the first Brillouin zone, an approach which relies on the use of translational and point group symmetries. Two central properties that result from a calculation in reciprocal space are the wave vector resolved energy spectra, the so called band structure, and the energy resolved density of states. For magnetic materials, atomic magnetic moment moments can be defined and calculated, as well as effe
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Eriksson, Olle, Anders Bergman, Lars Bergqvist, and Johan Hellsvik. Outlook on Magnetization Dynamics. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0012.

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Since its original formulation in the mid-1990's, atomistic spin-dynamics has become an important tool for modelling of dynamic processes in magnetic materials. So far this book has described current methodological methods and functionalities of atomistic spin-dynamics simulations. Applications of DFT and ASD techniques to selected topics have been presented in this book, for instance methods for calculation of the microscopic Heisenberg and Gilbert parameter from first principles (Chapters 2 and 6), multiscale modelling of magnon spectra in bulk and thin film magnets (Chapter 9), and theoreti
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Weaver, Ray. Weaver's Practical Math for the Protective Coatings Industry. AMPP, Association for Materials Protection and Performance15835 Park Ten Place, Houston, TX 77084; 800 Trumbull Drive, Pittsburgh, PA 15205, 2024. https://doi.org/10.5006/37690.

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Back in print, Practical Math for the Protective Coatings Industry is specifically geared toward individuals who have avoided math since leaving school some time ago and now have a difficult time understanding the computations involved in the protective coatings field. It explains, for example, how to determine the wet film thickness (WFT) needed to meet a specified dry film thickness (DFT) when a paint is thinned by 10%. Those somewhat proficient in calculating quantities will find that this book offers insights into alternative approaches that will lead to a fuller understanding of mathemati
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Book chapters on the topic "DFT and TD-DFT calculations"

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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 calculatin
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Eschrig, Helmut. "Mixed-Basis Scheme for DFT Calculations." In NATO ASI Series. Springer US, 1995. http://dx.doi.org/10.1007/978-1-4757-9975-0_22.

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Munzarová, Markéta L. "DFT Calculations of EPR Hyperfine Coupling Tensors." In Calculation of NMR and EPR Parameters. Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527601678.ch29.

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Shi, Jing, and Sining Yun. "First-Principles DFT Calculations for Perovskite Solar Cells." In Counter Electrodes for Dye-sensitized and Perovskite Solar Cells. Wiley-VCH Verlag GmbH & Co. KGaA, 2018. http://dx.doi.org/10.1002/9783527813636.ch19.

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Schwarz, Karlheinz, and Peter Blaha. "DFT calculations of solids in the ground state." In Structures on Different Time Scales, edited by Theo Woike and Dominik Schaniel. De Gruyter, 2018. http://dx.doi.org/10.1515/9783110433920-003.

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Gao, Feng, Chuanzhao Li, Effendi Widjaja, and Marc Garland. "In-Situ Vibrational Spectroscopies, BTEM Analysis and DFT Calculations." In Lecture Notes in Electrical Engineering. Springer Netherlands, 2013. http://dx.doi.org/10.1007/978-94-007-6190-2_38.

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Mayoral, E., A. Rey, Jaime Klapp, A. Gómez, and M. Mayoral. "Ab initio DFT Calculations for Materials in Nuclear Research." In Communications in Computer and Information Science. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-57972-6_24.

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Brandán, Silvia A. "Theoretical Structural and Vibrational DFT Calculations of Chromyl Thiocyanate." In SpringerBriefs in Molecular Science. Springer Netherlands, 2012. http://dx.doi.org/10.1007/978-94-007-5754-7_4.

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Bagley, Arlie C., Ibrahim AbuNada, Jun Yin, and Thomas C. DeVore. "Investigations of NMR Chemical Shifts Using DFT-B3LYP-GIAO Calculations." In ACS Symposium Series. American Chemical Society, 2016. http://dx.doi.org/10.1021/bk-2016-1225.ch005.

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Bagley, A. C., C. C. White, M. D. Mihay, and T. C. DeVore. "Physical Chemistry Laboratory Projects Using NMR and DFT-B3LYP Calculations." In ACS Symposium Series. American Chemical Society, 2013. http://dx.doi.org/10.1021/bk-2013-1128.ch015.

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Conference papers on the topic "DFT and TD-DFT calculations"

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Du, Yong, Yaqi Jing, Jiadan Xue, Jianjun Liu, Jianyuan Qin, and Zhi Hong. "Ibuprofen-nicotinamide cocrystal polymorphs: terahertz spectroscopy and DFT calculations." In Infrared, Millimeter-Wave, and Terahertz Technologies XI, edited by Masahiko Tani and Cunlin Zhang. SPIE, 2024. http://dx.doi.org/10.1117/12.3037195.

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Kushwaha, Aditya, Neeraj Goel, and Sneha. "Enhanced NH3 Gas Sensing in SHI-Irradiated MoS2 Monolayers: A DFT Exploration." In Frontiers in Optics. Optica Publishing Group, 2024. https://doi.org/10.1364/fio.2024.jd4a.51.

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DFT calculations indicate SHI-irradiated 2D-MoS2 monolayers (VS-MoS2 and VMo-MoS2) show strong potential for NH3 gas sensing, with VS-MoS2 exhibiting higher adsorption energy, charge transfer, and sensitivity, suggesting excellent reversibility and selective detection.
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Ho, (Enoch) Sin-Hang, Stacey J. Smith, David J. Michaelis, and Jeremy A. Johnson. "Discovering nonlinear optical crystals and predicting their THz spectra through data mining and DFT calculations." In Frontiers in Optics. Optica Publishing Group, 2024. https://doi.org/10.1364/fio.2024.jtu4a.49.

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Combining data mining and DFT calculations, we identified crystals that were originally designed in other applications to be good nonlinear optical crystals for THz generation and predicted their generation spectra that matched the measured spectra.
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Rayo Alape, Julian M., Carla Carolina Silva Bandeira, Giovana Bonano, Juan J. Nogueira, and Herculano Martinho. "Viability Analysis of Hepcidin-25 Detection by FTIR-Raman Spectroscopies and DFT-MD simulations." In Latin America Optics and Photonics Conference. Optica Publishing Group, 2024. https://doi.org/10.1364/laop.2024.tu1b.2.

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The hepcidin-25 is an iron homeostasis hormone regulator playing key role in hyperinflammation states. Here we present vibrational calculations, band assignment and limit of detection of hepcidin-25 aiming investigate viability of detection in biofluids.
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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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MATULIS, V. E., and O. A. IVASHKEVICH. "DFT CALCULATIONS OF COPPER CLUSTERS." In Physics, Chemistry and Application of Nanostructures - Reviews and Short Notes to Nanomeeting 2003. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812796738_0085.

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MATULIS, V. E., and O. A. IVASHKEVICH. "COMPARATIVE DFT CALCULATIONS OF SILVER CLUSTERS." In Physics, Chemistry and Application of Nanostructures - Reviews and Short Notes to Nanomeeting 2003. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812796738_0084.

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MATULIS, V., D. PALAGIN, and O. IVASHKEVICH. "DFT CALCULATIONS OF Au8 LUMINESCENCE SPECTRUM." In Proceedings of the International Conference on Nanomeeting 2009. WORLD SCIENTIFIC, 2009. http://dx.doi.org/10.1142/9789814280365_0105.

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Krstić, Marjan, Christof Holzer, Benedikt Zerulla, et al. "How can (TD-)DFT improve multi-scale optical simulations of novel nano-materials and devices?" In CLEO: Fundamental Science. Optica Publishing Group, 2023. http://dx.doi.org/10.1364/cleo_fs.2023.fm1e.3.

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T-matrices of molecular materials, expressing their scattering properties, can be constructed from precise quantum-chemical calculations, enabling the use of efficient Maxwell solvers for multi-scale simulations of optical devices built from new materials.
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Oprea, Corneliu I., Alina Damian, and Mihai A. Gîrţu. "DFT Calculations of a Metal-TCNE Complex." In SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP, 2007. http://dx.doi.org/10.1063/1.2733457.

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Reports on the topic "DFT and TD-DFT calculations"

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Rudin, Sven. Defect-induced changes to the thermodynamics of δ-Pu from DFT calculations. Office of Scientific and Technical Information (OSTI), 2022. http://dx.doi.org/10.2172/1867161.

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Rudin, Sven. Non-collinear spin structure for DFT calculations of g- and e-Pu. Office of Scientific and Technical Information (OSTI), 2024. http://dx.doi.org/10.2172/2350600.

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Wright, Alan F., and Normand A. Modine. Scaling tests of a new algorithm for DFT hybrid-functional calculations on Trinity Haswell. Office of Scientific and Technical Information (OSTI), 2017. http://dx.doi.org/10.2172/1390763.

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Furnish, Michael D., Luke Shulenburger, Michael Desjarlais, and Yingwei Fei. Recent research on stishovite: Hugoniot and partial release Z experiments and DFT EOS calculations. Office of Scientific and Technical Information (OSTI), 2018. http://dx.doi.org/10.2172/1434410.

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

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7

Ruangpornvisuti, Vithaya. A Study of conformational equilibrium of semicarbazone derivatives and their complexes with cations : research report. Chulalongkorn University, 2006. https://doi.org/10.58837/chula.res.2006.36.

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Abstract:
The structure optimizations of picolinaldehyde N-oxide thiosemicarbazone (Hpiotsc), 2-benzoylpyridine semicarbazone (H2BzPS), their imino tautomers and their complexes with Ni(II), Cu(II) and Zn(II) were carried out using DFT calculations at the B3LYP/LANL2DZ level of theory. Thermodynamic properties of tautomerizations of Hpiotsc and H2BzPS and complexations of their complexes derived from the frequency calculations at the same level were obtained. The B3LYP/LANL2DZ-optimized geometry parameters for the complexes of [[Ni(Hpiotsc)[subscript 2]][superscript 2+]], [Cu(Hpiotsc).Cl[subscript 2]] a
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