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

Author: Grafiati

Published: 4 June 2021

Last updated: 26 July 2025

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

Mack, John, Nagao Kobayashi, and Martin J. Stillman. "Magnetic circular dichroism spectroscopy and TD-DFT calculations of metal phthalocyanine anion and cation radical species." Journal of Porphyrins and Phthalocyanines 10, no. 10 (2006): 1219–37. http://dx.doi.org/10.1142/s1088424606000594.

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The results of INDO/s and TD-DFT calculations for neutral ZnPc (−2), unligated [ ZnPc (−1)]+ and chloride anion ligated [( Cl ) ZnPc (−1)] cation radicals, the [ ZnPc (−3)]− radical anion and [ ZnPc (−4)]2− dianion species, performed on a set of B3LYP geometry optimizations are compared with magnetic circular dichroism spectral data. The two calculation methods predict spectra that are broadly similar. The TD-DFT calculations provide a significantly closer agreement with the experimental band centers in the UV region than was previously the case with INDO/s based calculations. The assignment o

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12

Chábera, Pavel, Lisa A. Fredin, Kasper S. Kjær, et al. "Band-selective dynamics in charge-transfer excited iron carbene complexes." Faraday Discussions 216 (2019): 191–210. http://dx.doi.org/10.1039/c8fd00232k.

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13

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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14

Bayse, Craig A., Lenora K. Harper, Jasprina L. Ming, and Robert D. Pike. "Theoretical insights into the effect of amine and phosphine decoration on the photoluminescence of copper(i) and silver(i) coordination polymers." Dalton Trans. 43, no. 29 (2014): 11243–51. http://dx.doi.org/10.1039/c4dt00313f.

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Ligand decoration shifts the excitation and emission spectra of coinage metal cyanides. DFT and TD-DFT calculations are used to identify the MOs involved the transitions that contribute to photoluminescence.

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15

Schneeweis, Arno, Andreas Neidlinger, Guido J. Reiss, Walter Frank, Katja Heinze, and Thomas J. J. Müller. "Radical cation and dication of a 4H-dithieno[2,3-b:3′,2′-e][1,4]-thiazine." Organic Chemistry Frontiers 4, no. 5 (2017): 839–46. http://dx.doi.org/10.1039/c7qo00188f.

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4H-Dithieno[2,3-b:3’,2’-e][1,4]-thiazine (DTT), and its radical cation and dication were synthesized, characterized (EPR spectroscopy and spectroelectrochemistry) and interpreted (DFT and TD DFT calculations).

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16

Gawad, Sayed A. Abdel, and Mahmoud A. S. Sakr. "Spectroscopic investigation, DFT and TD-DFT calculations of 7-(Diethylamino) Coumarin (C466)." Journal of Molecular Structure 1248 (January 2022): 131413. http://dx.doi.org/10.1016/j.molstruc.2021.131413.

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17

Umadevi, M., and V. Muthuraj. "Molecular characterization, DFT and TD-DFT calculations of morpholinium tetra chloropalladate (II)." Journal of Molecular Structure 1138 (June 2017): 208–14. http://dx.doi.org/10.1016/j.molstruc.2017.01.073.

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18

Kaur, Paramjit, Navdeep Kaur, Mandeep Kaur, Vikram Dhuna, Jatinder Singh, and Kamaljit Singh. "‘Turn-on’ coordination based detection of Pd2+and bioimaging applications." RSC Adv. 4, no. 31 (2014): 16104–8. http://dx.doi.org/10.1039/c3ra47785a.

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19

Sonam, D. Das, and P. P. Das. "Spectral properties of Ni(II) complex of a tridentate pyridine-amide ligand with appended ether functionality [n-(2-Methoxyphenyl)picolinamide]: Theoretical and Experimental studies." Journal of Physics: Conference Series 2349, no. 1 (2022): 012023. http://dx.doi.org/10.1088/1742-6596/2349/1/012023.

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Carboxamide groups due to its biological abundance and significance in the primary structure of proteins/metalloenzymes, has been long investigated as donor functionality in synthetic inorganic coordination chemistry. Spectral studies and their theoretical encounters are gaining enormous importance. Electronic detail structure, along with TD-DFT and FT-IR vibrational frequencies of, [Ni(II)L2], HL = N-(2-methoxyphenyl)picolinamide were studied by DFT calculations and are compared with their experimental counterparts. Nice agreement of these two was obtained. Ni(II) utilizes all possible donor

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20

Biswas, Abul Kalam, Amitava Das, and Bishwajit Ganguly. "Can silicon substituted metal-free organic dyes achieve better efficiency compared to silicon free organic dyes? A computational study." Physical Chemistry Chemical Physics 17, no. 46 (2015): 31093–100. http://dx.doi.org/10.1039/c5cp05144d.

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DFT and TD-DFT calculations performed using metal free organic dyes containing silicon substituted silole units and/or donor systems exhibit significantly improved optical properties compared to their corresponding silicon free dyes.

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21

Muriel, Wilver A., Juan F. Botero-Cadavid, Carlos Cárdenas, and William Rodríguez-Córdoba. "A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution." Physical Chemistry Chemical Physics 20, no. 46 (2018): 29399–411. http://dx.doi.org/10.1039/c8cp06145a.

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The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.

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22

Hristova, S., G. Dobrikov, F. S. Kamounah, et al. "10-Hydroxybenzo[h]quinoline: switching between single- and double-well proton transfer through structural modifications." RSC Advances 5, no. 124 (2015): 102495–507. http://dx.doi.org/10.1039/c5ra20057a.

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Proton transfer in HBQ and modified compounds was investigated experimentally (steady state absorption and emission spectroscopy, NMR and chemometrics) and theoretically (DFT and TD-DFT M06-2X/TZVP calculations) in ground and excited singlet state.

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23

Sakr, Mahmoud A. S., Samy A. El-Daly, El-Zeiny M. Ebeid, Sadeq M. Al-Hazmy, and Mohammed Hassan. "Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations." Journal of Chemistry 2022 (January 29, 2022): 1–9. http://dx.doi.org/10.1155/2022/1784406.

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Quinoline derivatives such as 15,15-difluoro-[1,3,2] diaazaborininodiquinoline (DDP) and 15,15-difluoro-[1,3,2] diaazaborininodiquinoline acetonitrile (DDPA) have a range of biological and medical activities. So, it is vital to shed light on these compounds in terms of their optical properties supported by quantum calculations. The absorption and emission spectra of studied compounds were measured within the laboratory, whereas the quantum calculations were performed utilizing the density functional theory (DFT) calculations. Additionally, the time-dependent density functional theory (TD-DFT)

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24

Mack, John, Scebi Mkhize, Evgeniya A. Safonova, et al. "MCD spectroscopy and TD-DFT calculations of magnesium tetra-(15-crown-5-oxanthreno)-phthalocyanine." Journal of Porphyrins and Phthalocyanines 20, no. 01n04 (2016): 505–13. http://dx.doi.org/10.1142/s1088424616500322.

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An analysis of the MCD spectroscopy and TD-DFT calculations of magnesium tetra-(15-crown-5-oxanthreno)-phthalocyanine is reported. This study provides a reassessment of an earlier study on the nature of the bands in UV-visible absorption spectra of magnesium and zinc tetra-(15-crown-5-oxanthreno)-phthalocyanine that was based on an analysis of TD-DFT calculations for a series of model complexes with the B3LYP functional. A detailed analysis of MCD spectral data and TD-DFT calculations with the CAM-B3LYP functional for the complete Mg(II) complex provides an additional insight into the optical

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25

Chan, Shun-Chiao, Yu-Lin Cheng, Bor Kae Chang, and Che-Wun Hong. "DFT calculation in design of near-infrared absorbing nitrogen-doped graphene quantum dots." Physical Chemistry Chemical Physics 24, no. 3 (2022): 1580–89. http://dx.doi.org/10.1039/d1cp04572e.

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The near-infrared (NIR) absorption of nitrogen-doped graphene quantum dots (NGQDs) containing different N-doping sites is systematically investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with PBE functionals.

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26

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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27

Xu, Zhijie, Shaolei Gao, Xiaoqing Lu, Yuanyuan Li, Yameng Li та Shuxian Wei. "Theoretical analysis of the absorption spectrum, electronic structure, excitation, and intramolecular electron transfer of D–A′–π–A porphyrin dyes for dye-sensitized solar cells". Physical Chemistry Chemical Physics 22, № 26 (2020): 14846–56. http://dx.doi.org/10.1039/d0cp01664k.

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A serious of porphyrin dyes with D–A′–π–A structure were designed. DFT and TD-DFT calculations were performed to shed light on how the type and position of auxiliary acceptors influence the photoelectric performance of the dyes.

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28

Paul, Aparup, Soumen Mistri, Apurba Bhunia, Soumen Manna, Horst Puschmann, and Subal Chandra Manna. "Synthesis, crystal structure, DFT/TDDFT calculation, photophysical properties and DNA binding studies of morpholino moiety ligand based two Cu(ii) complexes in combination with carboxylates." RSC Advances 6, no. 65 (2016): 60487–501. http://dx.doi.org/10.1039/c6ra05570b.

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Two Cu(II) compounds have been characterized by structure analyses and DFT/TD-DFT calculations. Both the complexes potentially bind with CT-DNA and corresponding binding constants are in the order of 10<sup>5</sup> M<sup>−1</sup>.

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29

Xu, Li, Tingting Huang, Xu Liang, et al. "Spectroscopic investigations and theoretical calculations of DABCO induced xanthene bridged self-assembled zinc(II) porphyrin dimer." Journal of Porphyrins and Phthalocyanines 20, no. 05 (2016): 647–55. http://dx.doi.org/10.1142/s1088424616500231.

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An in-depth study of the electronic structure of a 1,4-diazabicyclo[2.2.2]octane (DABCO) induced molecular self-assembled xanthene-bridged and amide-bonded porphyrin dimer is reported. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are used to identify trends in the optical spectroscopic properties. B3LYP geometry optimization predicts the formation of an almost perfectly eclipsed structure with respect to the two porphyrin rings with the analogous pyrrole nitrogens separated by 7.7–8.1 Å. The observed distinctive derivative-shaped band morphology of the pseudo-Fa

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30

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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31

Fogarty, Richard M., Richard P. Matthews, Matthew T. Clough, et al. "NEXAFS spectroscopy of ionic liquids: experiments versus calculations." Physical Chemistry Chemical Physics 19, no. 46 (2017): 31156–67. http://dx.doi.org/10.1039/c7cp07143d.

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32

Kitagawa, Yasutaka, Mizuki Asaoka, Koji Miyagi, et al. "DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex." Inorganic Chemistry Frontiers 2, no. 8 (2015): 771–79. http://dx.doi.org/10.1039/c5qi00091b.

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The electronic structures and physical properties of [Co<sub>2</sub>Fe<sub>2</sub>(CN)<sub>6</sub>(tp*)<sub>2</sub>(dtbbpy)<sub>4</sub>](PF<sub>6</sub>)<sub>2</sub>·2MeOH are investigated by DFT and TD-DFT calculations.

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33

Berenguer, J. R., J. G. Pichel, N. Giménez, E. Lalinde, M. T. Moreno, and S. Piñeiro-Hermida. "Luminescent pentafluorophenyl-cycloplatinated complexes: synthesis, characterization, photophysics, cytotoxicity and cellular imaging." Dalton Transactions 44, no. 43 (2015): 18839–55. http://dx.doi.org/10.1039/c5dt02721g.

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Pentafluorophenyl cycloplatinated complexes have been synthesized and their photophysical properties studied and investigated by DFT, TD-DFT calculations. The cellular localization and the cytotoxicity of [Pt(C^N)(C<sub>6</sub>F<sub>5</sub>)(DMSO)] complexes towards two different cell lines has been assessed.

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34

Mack, John, Jun Nakamura, Tetsuo Okujima, Hiroko Yamada, Hidemitsu Uno, and Nagao Kobayashi. "MCD spectroscopy and TD-DFT calculations of low-symmetry acenaphthoporphyrins with dual fluorescence." Journal of Porphyrins and Phthalocyanines 17, no. 10 (2013): 996–1007. http://dx.doi.org/10.1142/s1088424613500727.

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Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of low-symmetry acenaphthoporphyrins with AAAB, ABAB and AABB structures. Evidence for dual fluorescence caused by tautomerism has been identified in the emission spectra of the AAAB and ABAB compounds. The sign sequences observed for the Q and B bands in the MCD spectra have been used to validate the results of the TD-DFT calculations. An anomalous +/- sign sequence is observed in the B band region with ascending energy similar to that reported previously

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35

Wu, Yong, Guo-Gang Shan, Hai-Bin Li, et al. "Theoretical study and design of multifunctional phosphorescent platinum(ii) complexes containing triarylboron moieties for efficient OLED emitters." Physical Chemistry Chemical Physics 17, no. 4 (2015): 2438–46. http://dx.doi.org/10.1039/c4cp04919e.

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36

Bhattacharjee, Nicholus, Lionel Perrin та Franck Jolibois. "Relating circular dichroism to atomic structure by means of MD simulations and computed CD spectra with α-peptoids as an example". Physical Chemistry Chemical Physics 22, № 23 (2020): 13192–200. http://dx.doi.org/10.1039/d0cp01336f.

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37

Le Bras, Laura, Roxanne Berthin, Ismaïl Hamdi, et al. "Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study." Physical Chemistry Chemical Physics 22, no. 13 (2020): 6942–52. http://dx.doi.org/10.1039/c9cp06590c.

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38

Bohl, E., B. Mignolet, J. O. Johansson, F. Remacle, and E. E. B. Campbell. "Low-lying, Rydberg states of polycyclic aromatic hydrocarbons (PAHs) and cyclic alkanes." Physical Chemistry Chemical Physics 19, no. 35 (2017): 24090–99. http://dx.doi.org/10.1039/c7cp03913a.

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39

Takahashi, Masaki, Naoya Tsuji, Kohei Yazaki, Yoshihisa Sei, and Makoto Obata. "A fluorescent calix[4]arene with naphthalene units at the upper rim exhibits long fluorescence emission lifetime without fluorescence quenching." RSC Advances 11, no. 19 (2021): 11651–54. http://dx.doi.org/10.1039/d1ra01743h.

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40

Ketkov, Sergey Y., Elena A. Rychagova, Sheng-Yuan Tzeng та Wen-Bih Tzeng. "TD DFT insights into unusual properties of excited sandwich complexes: structural transformations and vibronic interactions in Rydberg-state bis(η6-benzene)chromium". Physical Chemistry Chemical Physics 20, № 37 (2018): 23988–97. http://dx.doi.org/10.1039/c8cp04845b.

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41

Durante, Nicola, Alessandro Fortunelli, Michel Broyer, and Mauro Stener. "Optical Properties of Au Nanoclusters from TD-DFT Calculations." Journal of Physical Chemistry C 115, no. 14 (2011): 6277–82. http://dx.doi.org/10.1021/jp112217g.

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42

Khristenko, Inna, and Volodymyr Ivanov. "Nile Red solvatochromy. TD-DFT calculations and experimental data." Kharkov University Bulletin Chemical Series, no. 39 (October 5, 2022): 30–37. http://dx.doi.org/10.26565/2220-637x-2022-39-03.

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The problem of theoretical (quantum chemical) description of electronic absorption spectra and, in particular, solvatochromism, for a well-known Nile Red dye has been investigated. In particular, we consider the use of the time-dependent density functional theory TD-DFT. A number of popular functionals have been investigated, including B3LYP, CAM-B3LYP, M06-L, M06-2X, PBE, BMK, and wB97XD. The standard AO basis set with polarization and diffusion functions 6-31+G(d,p) was used. To describe the effects of the media, three common models based on the polarization-continuum approach were considere

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43

Cardeynaels, Tom, Simon Paredis, Jasper Deckers, et al. "Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence." Physical Chemistry Chemical Physics 22, no. 28 (2020): 16387–99. http://dx.doi.org/10.1039/d0cp02409k.

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In view of designing organic dyes for TADF, TD-DFT calculations are performed on 10 prototypical donor-acceptor compounds and are benchmarked against riCC2 calculations, demonstrating that modified range-separated hybrids perform best.

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44

Fernandez Garcia, Guglielmo, Vincent Montigaud, Lucie Norel, et al. "Redox-Active Dysprosium Single-Molecule Magnet: Spectro-Electrochemistry and Theoretical Investigations." Magnetochemistry 5, no. 3 (2019): 46. http://dx.doi.org/10.3390/magnetochemistry5030046.

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The mononuclear single-molecule magnet (SMM) [Dy(tta)3(L)]⋅C6H14 (1) (where tta− = 2-thenoyltrifluoroacetonate and L = 4,5-bis(propylthio)-tetrathiafulvalene-2-(2-pyridyl)benzimidazole-methyl-2-pyridine) was studied by spectro-electrochemistry. The resulting electronic spectra of the three oxidation states 1, 1+∙, and 12+ were rationalized by time-dependent density functional theory (TD-DFT) calculations starting from the DFT optimized structures. The modulation of the magnetic anisotropy of the DyIII center upon oxidation was also inspected at the Complete Active Space Self-Consistent Field (

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Muniz-Miranda, Francesco, Alfonso Pedone, Maria Cristina Menziani, and Maurizio Muniz-Miranda. "DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal Nanoparticles." Nanomaterials 12, no. 17 (2022): 2907. http://dx.doi.org/10.3390/nano12172907.

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The surface-enhanced Raman scattering (SERS) spectra of piperidine adsorbed on silver/chloride colloids were studied by a combined density functional theory (DFT)/time dependent DFT (TD-DFT) approach. The mechanism of chemical enhancement on the Raman signals is due to at least two contributions: the first comes from the changes in the molecular force constants and the dynamic polarizabilities of the normal modes, when the molecule is chemisorbed. DFT calculations satisfactorily reproduce the SERS spectra of piperidine adsorbed on silver, showing that the species formed on the silver particle

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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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Titov, Aleksei A., Oleg A. Filippov, Alexander F. Smol'yakov, Aleksey A. Averin, and Elena S. Shubina. "Synthesis, structures and luminescence of multinuclear silver(i) pyrazolate adducts with 1,10-phenanthroline derivatives." Dalton Transactions 48, no. 23 (2019): 8410–17. http://dx.doi.org/10.1039/c9dt01355e.

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Mack, John, Justin Stone, and Tebello Nyokong. "Trends in the TD-DFT calculations of porphyrin and phthalocyanine analogs." Journal of Porphyrins and Phthalocyanines 18, no. 08n09 (2014): 630–41. http://dx.doi.org/10.1142/s108842461450045x.

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In 2005, Kobayashi and coworkers reported trends in the TD-DFT spectra of 17 Zn ( II ) porphyrinoids [J. Am. Chem. Soc. 2005; 127: 17697] that were analyzed using Michl's perimeter model as part of a study of the anomalous magnetic circular dichroism (MCD) spectroscopy of zinc tetraphenyltetraacenaphthoporphyrin. In recent years, it has become increasingly clear that TD-DFT calculations with the commonly used hybrid B3LYP exchange-correlation functional of the Gaussian software package are problematic in the B -band region of porphyrinoid spectra, since the degree of configurational interactio

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Stockett, Mark H., Lihi Musbat, Christina Kjær, et al. "The Soret absorption band of isolated chlorophyll a and b tagged with quaternary ammonium ions." Physical Chemistry Chemical Physics 17, no. 39 (2015): 25793–98. http://dx.doi.org/10.1039/c5cp01513h.

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Aljaafreh, Mamduh J., Saradh Prasad, Mohamad S. AlSalhi, Raya H. Alhandel, and Reem A. Alsaigh. "TD-DFT Simulation and Experimental Studies of a Mirrorless Lasing of Poly[(9,9-dioctylfluorenyl-2,7-diyl)-co-(1,4-diphenylene-vinylene-2-methoxy-5-{2-ethylhexyloxy}-benzene)]." Polymers 13, no. 9 (2021): 1430. http://dx.doi.org/10.3390/polym13091430.

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In this work, we investigate the TD-DFT simulation, optical, and mirrorless laser properties of conjugated polymer (CP) Poly[(9,9-dioctylfluorenyl-2,7-diyl)-co-(1,4-diphenylene-vinylene-2-methoxy-5-{2-ethylhexyloxy}-benzene)], also known as (PFO-co-PPV-MEHB) or ADS125GE. TD-DFT calculations were performed for three monomer units with truncated tails using time-dependent density functional theory (TD-DFT) calculations. The calculations showed a highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) structure and a very high oscillator strength of 6.434 for the singlet-singlet tran

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