Relevant bibliographies by topics / Time-dependent density functional theory (TD-DFT)

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Time-dependent density functional theory (TD-DFT)'

Author: Grafiati
Published: 4 June 2021
Last updated: 11 February 2022

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Journal articles on the topic "Time-dependent density functional theory (TD-DFT)"

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Laurent, Adèle D., Carlo Adamo, and Denis Jacquemin. "Dye chemistry with time-dependent density functional theory." Phys. Chem. Chem. Phys. 16, no. 28 (2014): 14334–56. http://dx.doi.org/10.1039/c3cp55336a.

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Nguyen, Thi Le Anh, Thi Hoai Nam Doan, Dinh Hieu Truong, et al. "Antioxidant and UV-radiation absorption activity of aaptamine derivatives – potential application for natural organic sunscreens." RSC Advances 11, no. 35 (2021): 21433–46. http://dx.doi.org/10.1039/d1ra04146k.

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Velmurugan, Gunasekaran, and Ponnambalam Venuvanalingam. "Luminescent Re(i) terpyridine complexes for OLEDs: what does the DFT/TD-DFT probe reveal?" Dalton Transactions 44, no. 18 (2015): 8529–42. http://dx.doi.org/10.1039/c4dt02917h.

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The electronic structure and spectroscopic properties of a series of rhenium(i) terpyridine complexes were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods.
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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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Ghosh, Arghya Pratim, Piotr Lodowski, Aida Bazarganpour, Marzena Leks, and Pawel M. Kozlowski. "Aerobic photolysis of methylcobalamin: structural and electronic properties of the Cbl–O–O–CH3 intermediate." Dalton Transactions 49, no. 13 (2020): 4114–24. http://dx.doi.org/10.1039/c9dt03740c.

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Yanai, Takeshi, George I. Fann, Gregory Beylkin, and Robert J. Harrison. "Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response." Physical Chemistry Chemical Physics 17, no. 47 (2015): 31405–16. http://dx.doi.org/10.1039/c4cp05821f.

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A fully numerical method for the time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation is presented in a multiresolution analysis (MRA) approach.
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Prakasam, M., and P. M. Anbarasan. "Second order hyperpolarizability of triphenylamine based organic sensitizers: a first principle theoretical study." RSC Advances 6, no. 79 (2016): 75242–50. http://dx.doi.org/10.1039/c6ra11200e.

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Designed metal-free dyes have been investigated by Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to evaluate the ground state and excited state geometries of triphenylamine-based organic sensitizers.
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Sharma, Divya, and Martin J. Paterson. "The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory." Photochem. Photobiol. Sci. 13, no. 11 (2014): 1549–60. http://dx.doi.org/10.1039/c4pp00211c.

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MP2, DFT and TD-DFT applied to benzene–(water)<sub>6</sub> clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.
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He, Ling-Jun, Wei Wei, Jie Chen, Ran Jia, Jian Wang та Hong-Xing Zhang. "The effect of D–[De–π–A]n (n = 1, 2, 3) type dyes on the overall performance of DSSCs: a theoretical investigation". Journal of Materials Chemistry C 5, № 30 (2017): 7510–20. http://dx.doi.org/10.1039/c7tc02499a.

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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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Dissertations / Theses on the topic "Time-dependent density functional theory (TD-DFT)"

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Garcia, Ricardo D\'Agostino. "Modelagem molecular (TD-DFT) aplicada à simulação de espectros UV para cinamatos com perfil de filtros solares." Universidade de São Paulo, 2014. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11082014-162702/.

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O câncer de pele se apresenta como um sério problema de saúde pública mundial, sendo incidente nos cinco continentes. As ações relacionadas à prevenção dessa doença envolvem, entre outras coisas, a utilização de protetores solares e a educação em saúde. Em virtude do aumento do número de indivíduos com câncer de pele a cada ano, é de grande valor estudos de entendimento e desenvolvimento de filtros solares melhores e mais seguros. Os produtos utilizados com a finalidade de proteger a pele dos raios solares ultravioletas (UV) possuem em sua composição filtros solares, que podem ter ação física,
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Caramella, Lucia. "Theoretical spectroscopy of realistic condensed matter systems." Paris 6, 2009. http://www.theses.fr/2009PA066019.

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Le sujet de cette these porte sur des calculs ab initio de proprietes d'etat fondamental et excite de systemes differents, dans le cadre de la dft et de la tddft. Du cote numerique, nous avons mis en oeuvre une methode originale pour l'evaluation de la polarisabilite dynamique a particules independantes, et generalise un code au spin dans le but d'etudier les proprietes magnetiques de systemes reels. Nous avons etudie des spectres de reflectivite anisotrope et de perte d'energie pour la surface (100) du silicium, propre ou oxydee. La comparaison entre les spectres mesures et simules, nous ont
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Fradon, Alexis. "Design de polymères conjugués pour des applications dans le photovoltaïque assisté par modélisation moléculaire." Thesis, Bordeaux, 2016. http://www.theses.fr/2016BORD0310/document.

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Ces dernières années, un nouveau type de polymère donneur d’électron pour des applications photovoltaïques a été étudié de manière intensive, les copolymères à faible bande interdite. Ils sont constitués d’un groupement riche en électron (ER) et d’un groupement pauvre (EP) permettant de contrôler les orbitales frontières et d’induire une délocalisation de l’exciton généré lors du processus de photo-excitation. Une large variété de dispositifs est basée sur ces copolymères avec des rendements d’environ 10% et, pour accroitre leur efficacité, il est nécessaire d’avoir une meilleure compréhension
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Caserta, Mario. "Dinamica degli stati eccitati della formaldeide tramite teoria del funzionale-densità dipendente dal tempo in tempo reale." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2019. http://amslaurea.unibo.it/19529/.

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In questo lavoro abbiamo studiato lo stato fondamentale e gli stati eccitati della molecola di formaldeide, che rappresenta il più semplice fra tutti i composti organici contenenti il gruppo carbonile. In particolare abbiamo analizzato l'accoppiamento fra le eccitazioni vibrazionali e le eccitazioni elettroniche. Lo studio è stato realizzato tramite Teoria del Funzionale-Densità (DFT) e Teoria del Funzionale-Densità Dipendente dal Tempo (TDDFT) nei regimi di Risposta Lineare (LR-TDDFT) e di propagazione in Tempo Reale (RT-TDDFT), nell'ambito dell'approssimazione di densità locale (LDA) per il
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Gong, Yun. "Structure-property relationships of dyes as applied to dye-sensitized solar cells." Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/275007.

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This work investigates the correlation of structural and photovoltaic properties of dyes used in dye-sensitized solar cells. Experimental methods, including ultraviolet-visible spectroscopy, fluorescence spectroscopy, cyclic voltammetry and electrochemical impedance spectroscopy are employed to study optical and electrochemical properties of dye molecules. Computational methods, including density functional theory and time-dependent density functional theory, are used to validate and predict the optical and electronic properties of dye molecules, in their isolated state and once embedded into
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Burnett, A., John Kendrick, J. E. Cunningham, et al. "Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN." 2010. http://hdl.handle.net/10454/4624.

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No<br>The terahertz frequency spectrum of pentaerythritol tetranitrate (PETN) is calculated using Discover[1] with the COMPASS[2] force field, CASTEP[3] and PWscf.[4] The calculations are compared to each other and to terahertz spectra (0.3-3 THz) of crystalline PETN recorded at 4 K. A number of analysis methods are used to characterise the calculated normal modes.
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Zhao, Nan. "Vibrational Properties of Quinones in Photosynthetic Reaction Centers." 2014. http://scholarworks.gsu.edu/phy_astr_diss/68.

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Fourier transform infrared difference spectroscopy (FTIR DS) is widely used to study the structural details of electron transfer cofactors in photosynthetic protein complexes. In photosynthetic proteins quinones play an important role, functioning as a cofactor in light-driven electron transfer. In photosystem I (PS I) phylloquinone (PhQ) functions as an intermediary in electron transfer. To investigate the properties of PhQ that occupies the, so called, A1 binding site in PS I, time-resolved step-scan FTIR DS, with 5µs time resolution at 77K has been used. By replacing PhQ in the A1 binding s
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Book chapters on the topic "Time-dependent density functional theory (TD-DFT)"

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

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Casida, Mark E., and Miquel Huix-Rotllant. "Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What Is Missing In, and Corrections To, the TD-DFT Adiabatic Approximation." In Density-Functional Methods for Excited States. Springer International Publishing, 2015. http://dx.doi.org/10.1007/128_2015_632.

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Pernal, Katarzyna, and Klaas J. H. Giesbertz. "Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT)." In Density-Functional Methods for Excited States. Springer International Publishing, 2015. http://dx.doi.org/10.1007/128_2015_624.

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Nazarov, Vladimir U. "Exact Solutions in the Density Functional Theory (DFT) and Time-Dependent DFT of Mesoscopic Systems." In 21st Century Nanoscience – A Handbook. CRC Press, 2019. http://dx.doi.org/10.1201/9780367333003-19.

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Ullrich, Carsten A. "Time-dependent current-DFT." In Time-Dependent Density-Functional Theory. Oxford University Press, 2011. http://dx.doi.org/10.1093/acprof:oso/9780199563029.003.0010.

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Gupta, V. P. "Density Functional Theory (DFT) and Time Dependent DFT (TDDFT)." In Principles and Applications of Quantum Chemistry. Elsevier, 2016. http://dx.doi.org/10.1016/b978-0-12-803478-1.00005-4.

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Aydin, Metin. "Density Functional Theory Study of the Solvent Effects on Electronic Transition Energies of Porphyrins." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.99613.

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We have calculated the solvent effects on the ground state and the lowest triplet state absorption spectra of meso-tetraphenylporphyrin (TPP), meso-tetrakis(p-sulfonatophenyl)porphyrin (TSPP) and their diprotonated forms (H4TPP and H4TSPP) in thirty-nine different solvent using time-dependent-DFT density functional theory (TD-DFT) coupled with CPCM method. The results of the calculations show that the Q-bands and Soret-bands (or B-bands) in the absorption spectra of these compounds substantially change as function of solvent dielectric constant (ε) up to 20.493 (acetone), but become stabile in high polar solvents with dielectric constants ε &gt; 20. The relative shifts in the B-bands are more significant than that in the Q-bands. The magnitude of the shifts in the spectral position of the Q and B bands are in the following order: H4TSPP &gt; H4TPP &gt; TPP &gt; TSPP for the B-bands and H4TSPP &gt; H4TPP &gt; TSPP &gt; TPP for the Q-bands. We also have determined that the energy-gaps between the B/Q-bands and their nearest triplet states are also solvent dependent for ε &lt; ~ 20.493.
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Conference papers on the topic "Time-dependent density functional theory (TD-DFT)"

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Medlar, Michael P., and Edward C. Hensel. "Validation of an Enhanced Dispersion Algorithm for Use With the Statistical Phonon Transport Model." In ASME 2020 Heat Transfer Summer Conference collocated with the ASME 2020 Fluids Engineering Division Summer Meeting and the ASME 2020 18th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/ht2020-8926.

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Abstract Computer simulations of quasi-particle based phonon transport in semiconductor materials rely upon numerical dispersion relations to identify and quantify the discrete energy and momentum states allowable subject to quantum constraints. The accuracy of such computer simulations is ultimately dependent upon the fidelity of the underlying dispersion relations. Dispersion relations have previously been computed using empirical fits of experimental data in high symmetry directions, lattice dynamics, and Density Function Theory (DFT) or Density Functional Perturbation Theory (DFPT) approac
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Kazemiabnavi, Saeed, Prashanta Dutta, and Soumik Banerjee. "Ab Initio Modeling of the Electron Transfer Reaction Rate at the Electrode-Electrolyte Interface in Lithium-Air Batteries." In ASME 2014 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/imece2014-40239.

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Lithium-air batteries are very promising energy storage systems for meeting current demands in electric vehicles. However, the performance of these batteries is highly dependent on the electrochemical stability and physicochemical properties of the electrolyte such as ionic conductivity, vapor pressure, static and optical dielectric constant, and ability to dissolve oxygen and lithium peroxide. Room temperature ionic liquids, which have high electrical conductivity, wide electrochemical stability window and also low vapor pressure, are considered potential electrolytes for these batteries. Mor
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