Relevant bibliographies by topics / TD-DFT excited states

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

Academic literature on the topic 'TD-DFT excited states'

Author: Grafiati
Published: 22 February 2023
Last updated: 31 July 2025

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Journal articles on the topic "TD-DFT excited states"

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Martínez-Fernández, Lara, Leticia González, and Inés Corral. "Can TD-DFT predict excited states in endoperoxides?" Computational and Theoretical Chemistry 975, no. 1-3 (2011): 13–19. http://dx.doi.org/10.1016/j.comptc.2011.03.021.

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Sancho-García, Juan-Carlos, and Emilio San-Fabián. "Organic Emitters Showing Excited-States Energy Inversion: An Assessment of MC-PDFT and Correlation Energy Functionals Beyond TD-DFT." Computation 10, no. 2 (2022): 13. http://dx.doi.org/10.3390/computation10020013.

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The lowest-energy singlet (S1) and triplet (T1) excited states of organic conjugated chromophores are known to be accurately calculated by modern wavefunction and Time-Dependent Density Functional Theory (TD-DFT) methods, with the accuracy of the latter heavily relying on the exchange-correlation functional employed. However, there are challenging cases for which this cannot be the case, due to the fact that those excited states are not exclusively formed by single excitations and/or are affected by marked correlation effects, and thus TD-DFT might fall short. We will tackle here a set of mole
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Lebel, Marine, Thibaut Very, Eric Gloaguen, Benjamin Tardivel, Michel Mons, and Valérie Brenner. "Excited States Computation of Models of Phenylalanine Protein Chains: TD-DFT and Composite CC2/TD-DFT Protocols." International Journal of Molecular Sciences 23, no. 2 (2022): 621. http://dx.doi.org/10.3390/ijms23020621.

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The present benchmark calculations testify to the validity of time-dependent density functional theory (TD-DFT) when exploring the low-lying excited states potential energy surfaces of models of phenylalanine protein chains. Among three functionals suitable for systems exhibiting charge-transfer excited states, LC-ωPBE, CAM-B3LYP, and ωB97X-D, which were tested on a reference peptide system, we selected the ωB97X-D functional, which gave the best results compared to the approximate coupled-cluster singles and doubles (CC2) method. A quantitative agreement for both the geometrical parameters an
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Charaf-Eddin, Azzam, Boris Le Guennic, and Denis Jacquemin. "Excited-states of BODIPY–cyanines: ultimate TD-DFT challenges?" RSC Adv. 4, no. 90 (2014): 49449–56. http://dx.doi.org/10.1039/c4ra09494h.

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Hancock, Amy C., and Lars Goerigk. "Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models." RSC Advances 12, no. 21 (2022): 13014–34. http://dx.doi.org/10.1039/d2ra01703b.

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Hancock, Amy C., and Lars Goerigk. "Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models." RSC Advances 13, no. 51 (2023): 35964–84. http://dx.doi.org/10.1039/d3ra07381e.

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Zou, Xianshao, Guanzhao Wen, Rong Hu, et al. "An Insight into the Excitation States of Small Molecular Semiconductor Y6." Molecules 25, no. 18 (2020): 4118. http://dx.doi.org/10.3390/molecules25184118.

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Y6 is a new type of non-fullerene acceptor, which has led to power conversion efficiencies of single-junction polymer solar cells over 17% when combined with a careful choice of polymeric donors. However, the excited state characteristics of Y6, which is closely correlated with its opto-electronic applications, are not clear yet. In this work, we studied the excited state properties of the Y6 solution and Y6 film, by using steady-state and time-resolved spectroscopies as well as time-dependent density functional theory (TD-DFT) calculations. UV-Vis absorption and fluorescence simulation, natur
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Oakley, Meagan, and Mariusz Klobukowski. "Computing UV–vis spectra of 1-bromo-1-propene: a comparison of model core potential and all-electron basis sets." Canadian Journal of Chemistry 95, no. 5 (2017): 627–31. http://dx.doi.org/10.1139/cjc-2016-0518.

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Vacuum ultraviolet (VUV) spectroscopy can be used to identify different isomers in complicated mixtures of many molecules. In this work, calculated VUV spectra are compared with spectra of experimental mixtures to benchmark appropriate computational methods. Because the benchmark molecule, 1-bromo-1-propene, contains a heavy atom, both all-electron and model core potential basis sets were investigated. Time-dependent density functional theory (TD-DFT) can accurately compute electronic excited states at low-energy excitations and was cross-checked at higher energies against results from the sym
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Ali, Amjad, Muhammad Imran Rafiq, Baojing Zhou, and Weihua Tang. "Evaluating the nature of the vertical excited states of fused-ring electron acceptors using TD-DFT and density-based charge transfer." Physical Chemistry Chemical Physics 23, no. 28 (2021): 15282–91. http://dx.doi.org/10.1039/d1cp01917a.

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Fused-ring electron acceptors (FREAs) are efficient acceptors for organic solar cells. The DFT, its time-dependent version (TD-DFT) and an intra-molecular charge transfer index are employed to evaluate the nature of the excited states of FREAs.
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Aroche, Débora Muller Pimentel, Josene Maria Toldo, Rodrigo Roceti Descalzo, Paulo Fernando Bruno Gonçalves, and Fabiano Severo Rodembusch. "Photophysical characterisation of Tröger's base molecular scaffolds: a combined theoretical and experimental study." New Journal of Chemistry 39, no. 9 (2015): 6987–96. http://dx.doi.org/10.1039/c5nj01166c.

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Dissertations / Theses on the topic "TD-DFT excited states"

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Chibani, Siwar. "TD-DFT simulation of the properties of the excited states." Nantes, 2014. http://archive.bu.univ-nantes.fr/pollux/show.action?id=a06bd22a-c134-4a33-a4b5-8f2bb5dac6b6.

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Au cours de cette thèse, nous avons défini un protocole de calcul quantique permettant des simulations qualitativement et quantitativement précises des spectres d'absorptions et d'émission de colorants appartenant aux familles des aza-BODIPY, BODIPY, boranils et dioxaborines, Ce protocole utilise la TD-DFT pour déterminer avec efficacité les paramètres structuraux et vibrationnels des états fondamentaux et excités, et l'approche SOS-CIS(D) pour calculer précisément les énergies d'absorption et de fluorescence à l'aide de calcul verticaux. Cette approche "hybide" permet de traiter un grand nomb
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Ciro, Guido. "TD-DFT and TD-DFT/PCM approaches to molecular electronic excited states in gas phase and in solution." Doctoral thesis, Scuola Normale Superiore, 2011. http://hdl.handle.net/11384/85797.

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Vérité, Pauline. "Modelling of excited state proton transfer in in fluorescent dyes." Thesis, Nantes, 2020. http://archive.bu.univ-nantes.fr/pollux/show.action?id=ebc433d0-1c13-4ae5-a308-9fafee57c623.

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Cette thèse est dédiée à l'exploration des surfaces d'énergie potentielle des états électroniques excités de colorants "ESIPT" (Excited-State Intramolecular Proton Transfer) à l'aide d'approches de chimie quantique. Le phénomène ESIPT s’observe typiquement dans des molécules présentant une liaison hydrogène intramoléculaire forte. Le changement de géométrie provoqué par ce transfert permet d’obtenir une grande différence entre l’absorption et l’émission (grand déplacement de Stokes), ouvrant la voie à de multiples applications. Le but de cette thèse est d'identifier les substituants les plus a
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Wilbraham, Liam. "Etude théorique des processus d'état excité dans la phase condensée." Thesis, Paris Sciences et Lettres (ComUE), 2017. http://www.theses.fr/2017PSLEC001/document.

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Nous proposons de développer une méthodologie théorique pour étudier l’influence de stimuli externes sur les cristaux organiques. On s’intéresse en particulier au mécanochromisme, aggregation-induced emission, et le transfet des protons. Ces phénomènes, récemment observés expérimentalement, sont encore mal compris et il n’existe pas à l’heure actuelle de méthodologie bien définie pour les comprendre. Cette thèse développera les outils de modélisation des couplages des propriétés optiques aux phénomènes d’aggregation, réactivité et de déformation á l'etat solide<br>To develop a theoretical meth
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Heydová, Radka. "Teoretická studie vlivu spin-orbitální interakce na spektra a fotofyziku rheniových komplexů." Doctoral thesis, 2017. http://www.nusl.cz/ntk/nusl-369436.

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Title: Theoretical study of spin-orbit coupling on spectra and photophysics of rhenium complexes Author: RNDr. Radka Heydová Department: Physical and Macromolecular Chemistry Supervisor: Ing. Stanislav Záliš, CSc., JHI AS CR, v.v.i. Supervisor's e-mail address: stanislav.zalis@jh.inst-cas.cz Abstract: Relativistic effects, especially spin-orbit coupling (SOC), play an essential role in transition metal chemistry and SOC treatment is indispensable for a correct theoretical description. To demonstrate the importance of SOC, the energies and oscillator strengths of vertical transitions for a seri
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Sun, Hui-lun, and 孫慧倫. "The Potential Energy Surface of the First-Excited State of HBI and its Derivatives: A TD-DFT Study." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/27579580550262371062.

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碩士<br>國立中央大學<br>化學研究所<br>97<br>The potential energy surfaces (PES) of the first singlet excited state (S1) of 2-(2’-hydroxyphenyl)benzimidazole (HBI) and its amino substituted derivatives (HBI-NH2 and HBI-NEt2) are investigated using time-dependent density functional theory. Upon excitation, these molecules undergo the excited-state intra-molecular proton transfer process (ESIPT) to produce their excited tautomeric forms, the major species of fluorescence. Interestingly, when HBI is substituted by a diethyl amino group at para-position of phenyl group, the fluorescence quantum yield is signifi
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Book chapters on the topic "TD-DFT excited states"

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Jacquemin, Denis, and Carlo Adamo. "Computational Molecular Electronic Spectroscopy with TD-DFT." In Density-Functional Methods for Excited States. Springer International Publishing, 2015. http://dx.doi.org/10.1007/128_2015_638.

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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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Daniel, Chantal. "Absorption Spectroscopy, Emissive Properties, and Ultrafast Intersystem Crossing Processes in Transition Metal Complexes: TD-DFT and Spin-Orbit Coupling." In Density-Functional Methods for Excited States. Springer International Publishing, 2015. http://dx.doi.org/10.1007/128_2015_635.

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Wang, Dandan, and Peng Li. "TD/DFT Study of Hydrogen-Bonding-Concerned System in the Excited State." In Hydrogen-Bonding Research in Photochemistry, Photobiology, and Optoelectronic Materials. WORLD SCIENTIFIC (EUROPE), 2019. http://dx.doi.org/10.1142/9781786346087_0014.

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Conference papers on the topic "TD-DFT excited states"

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Myshakina, Nataliya S., Sanford A. Asher, P. M. Champion, and L. D. Ziegler. "TD-DFT and Ab Initio Calculations of the High-Energy Materials Ground and Excited States Elucidate the Experimental UV-Raman Data." In XXII INTERNATIONAL CONFERENCE ON RAMAN SPECTROSCOPY. AIP, 2010. http://dx.doi.org/10.1063/1.3482871.

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Journal articles
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