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Journal articles 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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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

Garino, Claudio, and Luca Salassa. "The photochemistry of transition metal complexes using density functional theory." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 371, no. 1995 (2013): 20120134. http://dx.doi.org/10.1098/rsta.2012.0134.

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The use of density functional theory (DFT) and time-dependent DFT (TD-DFT) to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited-state dynamics. In this contribution, we present an overview on photochemically active transition metal complexes investigated by DFT. In particular, we discuss a representative range of systems studied up to now, which include CO- and

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12

Goerigk, Lars, and Marcos Casanova-Paéz. "The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems." Australian Journal of Chemistry 74, no. 1 (2021): 3. http://dx.doi.org/10.1071/ch20093.

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This account is written for general users of time-dependent density functional theory (TD-DFT) methods as well as chemists who are unfamiliar with the field. It includes a brief overview of conventional TD-DFT approaches and recommendations for applications to organic molecules based on our own experience. The main emphasis of this work, however, lies in providing the first in-depth review of time-dependent double-hybrid density functionals. They were first established in 2007 with very promising follow-up studies in the subsequent four years before developments or applications became scarce.

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13

Garabato, Brady D., Piotr Lodowski, Maria Jaworska, and Pawel M. Kozlowski. "Mechanism of Co–C photodissociation in adenosylcobalamin." Physical Chemistry Chemical Physics 18, no. 28 (2016): 19070–82. http://dx.doi.org/10.1039/c6cp02136k.

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14

Abburu, Sailesh, Vishwesh Venkatraman, and Bjørn K. Alsberg. "TD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithms." RSC Advances 6, no. 5 (2016): 3661–70. http://dx.doi.org/10.1039/c5ra22800j.

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15

Feng, Jianguang, Hongzhou Dong, Liyan Yu, and Lifeng Dong. "The optical and electronic properties of graphene quantum dots with oxygen-containing groups: a density functional theory study." Journal of Materials Chemistry C 5, no. 24 (2017): 5984–93. http://dx.doi.org/10.1039/c7tc00631d.

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The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH<sub>3</sub>) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).

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16

Fumanal, M., E. Gindensperger, and C. Daniel. "Ligand substitution and conformational effects on the ultrafast luminescent decay of [Re(CO)3(phen)(L)]+ (L = imidazole, pyridine): non-adiabatic quantum dynamics." Physical Chemistry Chemical Physics 20, no. 2 (2018): 1134–41. http://dx.doi.org/10.1039/c7cp07540e.

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The C<sub>s</sub> conformers of [Re(CO)<sub>3</sub>(phen)(L)]<sup>+</sup> (L = imidazole, pyridine) complexes are investigated by means of density functional theory (DFT/time-dependent DFT (TD-DFT)) electronic structure calculations and non-adiabatic quantum dynamics including spin–orbit coupling (SOC).

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17

Turan, Haydar Taylan, Oğuzhan Kucur, Birce Kahraman, Seyhan Salman, and Viktorya Aviyente. "Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study." Physical Chemistry Chemical Physics 20, no. 5 (2018): 3581–91. http://dx.doi.org/10.1039/c7cp08176f.

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80 different push–pull type organic chromophores which possess Donor–Acceptor (D–A) and Donor–Thiophene–Donor–Thiophene (D–T–A–T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level.

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18

Gao, Yu, Li-Kai Yan, Wei Guan, and Zhong-Min Su. "How do transition-metal-substituted POMs modify the photoanode of dye-sensitized solar cells? A DFT study." Inorganic Chemistry Frontiers 6, no. 4 (2019): 969–74. http://dx.doi.org/10.1039/c8qi01336e.

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Herein, the electronic structures and absorption spectra of a series of transition-metal-substituted polyoxometalates (TMSPs) were systematically investigated to screen promising candidates for the POM/TiO<sub>2</sub> nanocomposite film used in DSSCs using the density functional theory (DFT) and time-dependent DFT (TD-DFT) methods.

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19

Cervantes-Navarro, Francisco, and Daniel Glossman-Mitnik. "The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents." Journal of Chemistry 2013 (2013): 1–4. http://dx.doi.org/10.1155/2013/153126.

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The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.

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20

Le Guennic, Boris, Giovanni Scalmani, Michael J. Frisch, Adèle D. Laurent, and Denis Jacquemin. "Investigating the optical properties of BOIMPY dyes using ab initio tools." Physical Chemistry Chemical Physics 19, no. 16 (2017): 10554–61. http://dx.doi.org/10.1039/c7cp01190c.

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Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of BOIMPY dyes.

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21

Guiglion, Pierre, and Martijn A. Zwijnenburg. "Contrasting the optical properties of the different isomers of oligophenylene." Physical Chemistry Chemical Physics 17, no. 27 (2015): 17854–63. http://dx.doi.org/10.1039/c5cp01916h.

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We use a combination of Time-Dependent Density Functional Theory (TD-DFT) and approximate Coupled Cluster Theory (RI-CC2) to compare trends in the optical gap and fluorescence energies of ortho-, meta- and para-oligomers of phenylene.

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22

de Jong, Flip, Milica Feldt, Jonas Feldt, and Jeremy N. Harvey. "Modelling absorption and emission of a meso-aniline–BODIPY based dye with molecular mechanics." Physical Chemistry Chemical Physics 20, no. 21 (2018): 14537–44. http://dx.doi.org/10.1039/c8cp01877d.

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Absorption and emission spectra of 8-(4-dimethylaminophenyl)-1,3,5,7-tetramethyl–BODIPY have been calculated using Coupled Cluster (CC) approaches, Time-Dependent Density Functional Theory (TD-DFT) and a QM-informed MM approach.

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23

Li, Quanjiang, Qianqian Ding, Weihua Lin, Jiangcai Wang, Maodu Chen, and Mengtao Sun. "Surface-enhanced Raman scattering of pyrazine on Au5Al5 bimetallic nanoclusters." RSC Advances 7, no. 20 (2017): 12170–78. http://dx.doi.org/10.1039/c6ra28240g.

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In this study, we theoretically investigated the Raman and absorption spectra of pyrazine adsorbed on Au<sub>5</sub>Al<sub>5</sub> bimetallic nanoclusters by a time-dependent density functional theory (TD-DFT) method.

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24

Nwaji, Njemuwa, John Mack, Jonathan Britton, and Tebello Nyokong. "Synthesis, photophysical and nonlinear optical properties of a series of ball-type phthalocyanines in solution and thin films." New Journal of Chemistry 41, no. 5 (2017): 2020–28. http://dx.doi.org/10.1039/c6nj03662g.

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Ball-type phthalocyanines containing heavy central metals show enhanced nonlinear optical behaviour in solution or when embedded in polymer thin films. Time dependent density functional theory (TD-DFT) calculations were used to explain the spectra.

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25

Guillaumont, Dominique, and Shinichiro Nakamura. "Calculation of the absorption wavelength of dyes using time-dependent density-functional theory (TD-DFT)." Dyes and Pigments 46, no. 2 (2000): 85–92. http://dx.doi.org/10.1016/s0143-7208(00)00030-9.

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26

Garabato, Brady D., Neeraj Kumar, Piotr Lodowski, Maria Jaworska, and Pawel M. Kozlowski. "Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations." Physical Chemistry Chemical Physics 18, no. 6 (2016): 4513–26. http://dx.doi.org/10.1039/c5cp06439b.

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The low-lying excited states of cob(ii)alamin were investigated using time-dependent density functional theory (TD-DFT), and multiconfigurational CASSCF/XMCQDPT2 methodology, to help understand their role in B<sub>12</sub>-mediated reactions.

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27

Saureu, Sergi, and Coen de Graaf. "TD-DFT study of the light-induced spin crossover of Fe(iii) complexes." Physical Chemistry Chemical Physics 18, no. 2 (2016): 1233–44. http://dx.doi.org/10.1039/c5cp06620d.

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Two light-induced spin-crossover Fe(iii) compounds have been studied with time-dependent density functional theory (TD-DFT) to investigate the deactivation mechanism and the role of the ligand-field states as intermediates in this process.

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28

Adole, Vishnu A., Tejendra R. Rajput, and Bapu S. Jagdale. "Synthesis, Molecular Structure, HOMO-LUMO, Chemical, Spectroscopic (UV-Vis and IR), Thermochemical Study of Ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate: A DFT Exploration." Material Science Research India 18, no. 2 (2021): 179–89. http://dx.doi.org/10.13005/msri/180206.

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The ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate (ACNPPC) was synthesized using an environmentally friendly method and looked into in terms ofstructural, UV-visible, vibrational, and computational analysis. In the gaseous phase, calculations of the density functional theory (DFT) with B3LYP/6-311G(d,p) level were performed. Using Time-dependent density functional theory (TD-DFT) with the B3LYP/6-311G(d,p) basis set method, the HOMO and LUMO energies are calculated. For assessing electrophilic and nucleophilic reactive sites, the molecular electrostatic surface potent

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29

Gao, Yu, Wei Guan, Li-Kai Yan та Yan-Hong Xu. "POM-based dyes featuring rigidified bithiophene π linkers: potential high-efficiency dyes for dye-sensitized solar cells". New Journal of Chemistry 44, № 21 (2020): 8996–9003. http://dx.doi.org/10.1039/d0nj01150a.

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A series of POM-based dyes with a triphenylamine electron donor group, cyanoacrylic acid electron acceptor group and different π linkers of thiophene derivatives were systematically investigated to analyze the influence of a rigidified bithiophene with fastening atoms (C and N) on the performance of dye-sensitized solar cells (DSSCs) based on density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations.

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30

Brahim, Sefia, Houari Brahim, Stéphane Humbel, and Ali Rahmouni. "Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands." Canadian Journal of Chemistry 98, no. 4 (2020): 194–203. http://dx.doi.org/10.1139/cjc-2019-0168.

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Detailed theoretical studies of Ni(II) complexes in a distorted square planar form and containing dithio and (P, P) chelating ligands were performed. These Ni(II) complexes are investigated for their use in dye-sensitized solar cells (DSSC). Structures and UV–vis spectra are calculated at density functional theory (DFT) and time-dependent density functional theory (TD-DFT) theories using B3LYP and CAM-B3LYP functionals and 6-31G(d,p) and 6-31G+(d) basis sets. Geometry optimizations result in excellent agreement with the experimental results. Moreover, the analysis of the frontier molecular orb

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31

Kang, Guo-Jun, Chao Song та Xue-Feng Ren. "Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study". Molecules 21, № 12 (2016): 1618. http://dx.doi.org/10.3390/molecules21121618.

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32

Wang, Yan, Han Wei Tang, and Guang Hua Nie. "Electronic Structures and Spectral Properties of 4-Thiophene-1,8-Naphthalimide Derivatives." Advanced Materials Research 887-888 (February 2014): 422–25. http://dx.doi.org/10.4028/www.scientific.net/amr.887-888.422.

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The molecular geometries, frontier molecular orbital properties, absorption and emission properties of seven 4-thiophene-1,8-naphthalimide derivatives are studied. The ground state optimized structures are obtained by density functional theory (DFT). The lowest singlet states are studied with the configuration interaction singles (CIS) approach. The transition energies of absorption and emission are obtained using time-dependent density functional theory (TD-DFT). It was found that, the 1,8-naphthalimide derivatives with an electron-donating group on the thiophene ring have enhanced fluorescen

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33

LI, YUANZUO, CHAOFAN SUN, and LINPO YANG. "STRUCTURES AND SPECTROSCOPIC PROPERTIES OF THREE AROMATIC HETEROCYCLIC DYE PHOTOSENSITIZERS." Journal of Theoretical and Computational Chemistry 12, no. 06 (2013): 1350055. http://dx.doi.org/10.1142/s0219633613500557.

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The ground-state structures and absorption spectra of three dyes, carbazole, phenothiazine and diphenylamine, were studied by the density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The strong absorption peak, electron transition as well as the energy levels of molecular orbitals were obtained and compared in the gas and solvent phase. Furthermore, we further calculated the effect of the expanding conjugated bridge on the absorption spectra and the energy levels of molecular orbitals. Visualized method of charge difference density (CDD) was used to show the d

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34

Guo, Ying, Huaxin Zhu, Guofeng Yang, et al. "Acceptors/linkers effects on dye sensitized solar cell: Theoretical investigations of structure-property relationship for design of efficient dye sensitizers." Journal of Theoretical and Computational Chemistry 13, no. 07 (2014): 1450062. http://dx.doi.org/10.1142/s021963361450062x.

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A series of carbazole-based organic dyes such as CzFCA, CzTCA, CzSeCA, CzFRA, CzTRA and CzSeRA with introduction of various linkers (furan, thiophene and selenophen) and acceptor (cyanoacrylic acid and rhodanine-3-acetic acid) groups, were designed and theoretically investigated by density functional theory (DFT) and time dependent DFT (TD-DFT). The ground state structures and absorption spectra (both in vacuum and solvated form) were optimized by using DFT-B3LYP/6-31G(d,p), TD-B3LYP/6-311G(d,p) and PCM-TD-B3LYP/6-311G(d,p) levels of theory. Substitution of linker groups from furan to selenoph

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35

Shukla, M. K., and Jerzy Leszczynski. "Time-dependent density functional theory (TD-DFT) study of the excited state proton transfer in hypoxanthine." International Journal of Quantum Chemistry 105, no. 4 (2005): 387–95. http://dx.doi.org/10.1002/qua.20714.

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36

Eşme, A., S. G. Sagdinc, and Y. S. Kara. "Experimental and theoretical study of the substituent type and position effects on 3-(substituted phenyl)-cis-4,5-dihydroisoxazole- 4,5-diyl)bismethylene)diacetate derivatives." Журнал структурной химии 62, no. 6 (2021): 934–44. http://dx.doi.org/10.26902/jsc_id72862.

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Effects of the substituent type and the position (X = -H, -p-CH3, -p-C2H5, -p-CF3, -p-Br, -p-Cl, -p-CN, -m-F, -m-NO2) on 3-(substituted phenyl)-cis-4,5-dihydroisoxazole-4,5-diyl)bis(methylene)diacetate derivatives are investigated experimentally FTIR and UV-Vis and theoretically using the density functional theory (DFT) at the B3LYP/6-311G(d,p) level of theory. The influence of these substituents on the frontier molecular orbital analysis of the investigated series is discussed using DFT. The absorption spectra (UV-Vis spectra) of all the derivatives in the gas phase and the chloroform solven

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37

Belhocine, Y., and M. Bencharif. "DFT and TD-DFT Study of Structure and Properties of Semiconductive Hybrid Networks Formed by Bismuth Halides and Different Polycyclic Aromatic Ligands." E-Journal of Chemistry 8, s1 (2011): S195—S202. http://dx.doi.org/10.1155/2011/720231.

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The structure and spectroscopic properties of polycyclic aromatic ligands of 2,3,6,7,10,11-hexakis (alkylthio) triphenylene (alkyl: methyl, ethyl, and isopropyl; corresponding to the abbreviations of the molecules: HMTT, HETT and HiPTT) were studied using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods with triple-zeta valence polarization (TZVP) basis set. It was shown that the type of functional theory used, Becke-Perdew (BP) and Leeuwen-Baerends (LB94) implemented in Amsterdam Density functional (ADF) program package, does not have essential inf

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38

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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39

Xue, Yunsheng, Jie Mou, Yi Liu, Xuedong Gong, Yihua Yang, and Lin An. "An ab initio simulation of the UV/Visible spectra of substituted chalcones." Open Chemistry 8, no. 4 (2010): 928–36. http://dx.doi.org/10.2478/s11532-010-0058-3.

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AbstractThe electronic absorption spectra of 29 phenyl-ring substituted chalcones have been investigated with the time-dependent density functional theory (TD-DFT) and polarizable continuum TD-DFT (PCM-TD-DFT). It turns out that the hybrid PBE1PBE functional with the 6-31G basis set provide reliable λmax when the solvent effects are included in the model. Comparisons with experimental values lead to a mean absolute error of 12 nm (0.136 eV). Moreover, the observed substituent effects are reproduced by calculation qualitatively. The λmax of substituted chalcone in phenyl ring A is less sensitiv

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40

Biaggne, Austin, William B. Knowlton, Bernard Yurke, Jeunghoon Lee, and Lan Li. "Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations." Molecules 26, no. 3 (2021): 524. http://dx.doi.org/10.3390/molecules26030524.

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The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as hydrophobicity, static dipole moment differences, and transition dipole moments. To determine how electron donating (D) and electron withdrawing (W) substituents impact the solvation, static dipole moments, and transition dipole moments of the pentamethine indocyanine dye Cy5, density functional theory (DFT) and time-dependent (TD-) DFT calculatio

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41

ZHOU, FENGJIE, YAPING ZHANG, SHUO CAO, YONG DING, and SHASHA LIU. "THEORETICAL STUDY ON PHOTOINDUCED INTRAMOLECULAR CHARGE TRANSFER IN A NOVEL ORGANIC SENSITIZER C201." Journal of Theoretical and Computational Chemistry 10, no. 05 (2011): 641–49. http://dx.doi.org/10.1142/s0219633611006694.

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A new organic dye (C201) composed of triarylamine unit as electron donor and anchoring unit as electron acceptor, was theoretically investigated by quantum chemical methods. We optimized the geometry of C201 with density functional theory (DFT) at B3LYP/6-311G (d) level. Densities of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), as well as the energies are listed. The excited states of the dye molecules C201 were calculated by time dependent-DFT (TD-DFT) method. Two main visible bands at 572 nm and 407 nm were mainly attributed to the electronic tran

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42

QIU, YONGQING, XIAOHONG WANG, YICHUN LIU, GUOCHUN YANG, and HUI CHEN. "THE INVESTIGATION ON ELECTRONIC STRUCTURE AND SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF II–VI SEMICONDUCTOR CLUSTERS BY TIME-DEPENDENT DENSITY FUNCTIONAL THEORY." Journal of Theoretical and Computational Chemistry 06, no. 03 (2007): 585–94. http://dx.doi.org/10.1142/s0219633607003246.

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Time-dependent density functional theory (TD-DFT) formalism is employed to calculate the electronic spectra of A 3 B 3 II–VI semiconductor clusters based on the geometrical structures optimized at DFT-B3LYP level. Moreover, their second-order nonlinear optical (NLO) properties are performed by TD-B3LYP combined with sum-over-states (SOS) formula. The calculation results indicate that it is necessary to consider the effective core potential and electron correlation effects when the basis sets are chosen for the heavy atoms. In addition, the results show that the transition energies and HOMO–LUM

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Quang, Duong Tuan. "An investigation of the excitation and emission properties of fluorescence compounds using DFT and TD-DFT methods." Hue University Journal of Science: Natural Science 127, no. 1A (2018): 43. http://dx.doi.org/10.26459/hueuni-jns.v127i1a.4777.

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<p class="03Abstract">The density functional theory and time-dependent density functional theory methods were used for investigation of the excitation and emission properties of some fluorophores. The calculations were based on the optimized geometries of ground states and excited states at the B3LYP functional and LanL2DZ basis set. The results clarified the nature of the optical properties of the compounds and agreed well with the experimental data. The approximate values of excitation energies and emission energies of compounds were also identified. The calculated excitation energies

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44

Wang, Xin, Jieqiong Li, Li Wang, Wenpeng Wu, Zheng Du, and Wenlong Luo. "DFT/TD-DFT study on spectroscopic properties of zinc(II), nickel(II), and palladium(II) metal complexes with a thiourea derivative." Journal of the Serbian Chemical Society 81, no. 11 (2016): 1263–72. http://dx.doi.org/10.2298/jsc160506071w.

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The geometries, electronic structures, and spectral properties of three metal complexes Zn(C10H12N3OS)2 (1), Ni(C10H12N3OS)2 (2), and Pd(C10H12N3OS)2 (3) with N-(2-pyridinyl)morpholine-4-carbothioamide as a ligand are investigated by means of DFT (density functional theory) and TD-DFT (time-dependent density functional theory) methods. Complex 1 is a distorted tetrahedral geometry, while complexes 2 and 3 present a distorted square-planar coordination environment. In the simulated range, the spectrum of complex 1 has five obvious absorption peaks and one of them has the strongest intensity. Th

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45

Huh, Do Sung, and Sang Joon Choe. "Comparative DFT study for molecular geometries and spectra of methyl pheophorbides-a: test of M06-2X and two other functionals." Journal of Porphyrins and Phthalocyanines 14, no. 07 (2010): 592–604. http://dx.doi.org/10.1142/s1088424610002410.

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The recent interest in the application of density functional theory (DFT) has prompted us to test several functions in molecular geometries of methyl pheophorbides-a (MPa), an important starting material in photodynamic therapy (PDT). In this study, we report on tests for three popular DFT methods: M06-2X, B3LYP, and LSDA. Based on the standard deviation and the mean value, and by using the difference between optimized calculated value and experimental value in geometries, we drew the following conclusions: M06-2X/6-311+G(d,p) attained the smallest standard deviation of difference among the te

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Prlainovic, Nevena, Milica Rancic, Ivana Stojiljkovic, et al. "Experimental and theoretical study on solvent and substituent effects on the intramolecular charge transfer in 3-[(4-substituted)phenylamino]isobenzofuran-1(3H)-ones." Journal of the Serbian Chemical Society 83, no. 2 (2018): 139–55. http://dx.doi.org/10.2298/jsc170408003p.

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The substituent and solvent effects on solvatochromism in 3-[(4-substituted) phenylamino]isobenzofuran-1(3H)-ones were studied using experimental and theoretical methodologies. The effect of specific and non-specific solvent?solute interactions on the shifts of UV?Vis absorption maxima were evaluated using the Kamlet?Taft and Catal?n solvent parameter sets. The experimental results were studied by density functional theory (DT) and time-dependent density functional theory (TD-DFT). The HOMO/LUMO energies (EHOMO/ELUMO) and energy gap (Egap) values, as well as the mechanism of electronic excitat

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Han, May Win, Piyasiri Ekanayake, Lim Chee Ming, and Voo Nyuk Yoong. "DFT/TD-DFT Studies on the Lawsone (Henna) as a Photosensitizer for Dye-Sensitized Solar Cells." Applied Mechanics and Materials 789-790 (September 2015): 56–60. http://dx.doi.org/10.4028/www.scientific.net/amm.789-790.56.

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In this study, the parameters of the photo-electrochemical properties, such as the ground state geometries, excitation energy, electronic structures, optical properties and electronics transition of lawsone were investigated by using density functional theory ( DFT ) and time dependent - DFT with B3LYP/6-31G( d) method. The solvent effect was considered in the DFT calculations and compared with the value of vacuum. From the analyses of electronic and optical properties, it is found that the lawsone satisfy the condition for good conversion efficiency as DSSCs device.

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Thangarasu, S., V. Siva, A. Shameem, A. Murugan, S. Athimoolam, and S. Asath Bahadur. "Structural, Electronic, Molecular Orbital Analysis and Charge Distributions on Nitrate Salt of Guanidine through DFT and TD-DFT Methods." Asian Journal of Chemistry 33, no. 8 (2021): 1905–10. http://dx.doi.org/10.14233/ajchem.2021.23201.

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Guanidinium nitrate, a non-linear optical material has been systematically studied through quantum chemical (density functional theory and Hartree Fock) methods. Studies on Mulliken charge, Frontier molecular orbitals (FMOs) and hyperpolarizability analyses have been performed. The Mulliken population analyses were carried out for the optimized molecular geometry by HF and B3LYP methods with 6-311++G(d,p) levels. The molecular orbital parameters of guanidinium nitrate have been calculated by FMO analysis. Frontier molecular orbital (FMO) analysis indicates the electron delocalization on the gu

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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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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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