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

Author: Grafiati

Published: 22 February 2023

Last updated: 31 July 2025

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

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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12

Liu, Wenjian, and Yunlong Xiao. "Relativistic time-dependent density functional theories." Chemical Society Reviews 47, no. 12 (2018): 4481–509. http://dx.doi.org/10.1039/c8cs00175h.

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The foundations, formalisms, technicalities, and practicalities of relativistic time-dependent density functional theories (R-TD-DFT) for spinor excited states of molecular systems containing heavy elements are critically reviewed.

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13

Golubeva, Elena N., Ekaterina M. Zubanova, Michail Ya Melnikov, Fedor E. Gostev, Ivan V. Shelaev, and Victor A. Nadtochenko. "Femtosecond spectroscopy and TD-DFT calculations of CuCl42− excited states." Dalton Trans. 43, no. 47 (2014): 17820–27. http://dx.doi.org/10.1039/c4dt01409j.

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Photoinduced processes of tetrahexylammonium tetrachlorocuprate [(C<sub>6</sub>H<sub>13</sub>)<sub>4</sub>N]<sub>2</sub>Cu<sup>II</sup>Cl<sub>4</sub> in chloro-organic solvents were investigated by steady state photolysis and femtosecond transient absorption spectroscopy, as well as TD-DFT calculations of excited terms.

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14

Jacquemin, Denis, Valérie Wathelet, Eric A. Perpète, and Carlo Adamo. "Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules." Journal of Chemical Theory and Computation 5, no. 9 (2009): 2420–35. http://dx.doi.org/10.1021/ct900298e.

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15

Gronowski, Marcin. "TD-DFT benchmark: Excited states of atoms and atomic ions." Computational and Theoretical Chemistry 1108 (May 2017): 50–56. http://dx.doi.org/10.1016/j.comptc.2017.03.016.

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16

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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17

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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18

Kayanuma, Megumi, Chantal Daniel та Etienne Gindensperger. "Spectroscopic trends in a series of Re(I) α-diimine complexes as a function of the antenna/photoisomerizable ligands: a TD-DFT and MS-CASPT2 study". Canadian Journal of Chemistry 92, № 10 (2014): 979–86. http://dx.doi.org/10.1139/cjc-2014-0069.

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The absorption spectra of 11 rhenium(I) complexes with photoisomerizable stilbene-like ligands have been investigated by means of density functional theory (DFT). The electronic structures of the ground and excited states were determined for [Re(CO)3(N,N)(L)]+ (N,N = bpy (2,2′-bipyridine), phen (1,10-phenanthroline), Me4phen (3,4,7,8-tetramethyl-1,10-phenanthroline), ph2phen (4,7-diphenyl-1,10-phenanthroline), or Clphen (5-chloro-1,10-phenanthroline); L = bpe (1,2-bis(4-pyrydil)ethylene), stpy (4-styrylpyridine), or CNstpy (4-(4-cyano)styrylpyridine)) at the time–dependent (TD) DFT/CAM-B3LYP l

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19

Plekhovich, S. D., S. V. Zelentsov, and I. T. Grimova. "Mechanism of Interaction of Nitro Compounds with Olefins in Acetonitrile." Химия высоких энергий 57, no. 6 (2023): 443–48. http://dx.doi.org/10.31857/s0023119323060141.

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The interaction of 4-fluorostyrene with 4-CN-PhNO2 in the presence of various solvents has been simulated by quantum chemistry methods. The reaction mechanism and activation barriers of its stages are proposed. The software package Gaussian03 was used for calculations. The optimal geometric parameters of the structures under study were obtained by means of the DFT/WB97XD/DGDZVP2 methods, the TDSCF/DFT/WB97XD/DGDZVP2 and TD-SCF/DFT/PBEPBE/6-311g++(3d2f,3p2d) methods were used to calculate excited singlet and triplet states, and the IEFPCM model was employed to account for the solvent effects. T

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20

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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21

Das, Saunak, Johannes Fiedler, Oliver Stauffert, Michael Walter, Stefan Yoshi Buhmann, and Martin Presselt. "Macroscopic quantum electrodynamics and density functional theory approaches to dispersion interactions between fullerenes." Physical Chemistry Chemical Physics 22, no. 40 (2020): 23295–306. http://dx.doi.org/10.1039/d0cp02863k.

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Van der Waals potentials determine supramolecular structures of molecules in ground and long-lived electronically excited states. We investigate how macroscopic quantum electrodynamics can be used to efficiently describe such potentials based on (TD)DFT-derived polarizabilities.

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22

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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23

Martinez-Fernandez, L., T. Fahleson, P. Norman, F. Santoro, S. Coriani, and R. Improta. "Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution." Photochemical & Photobiological Sciences 16, no. 9 (2017): 1415–23. http://dx.doi.org/10.1039/c7pp00105c.

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The excited electronic states of thiouracils, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the TD-DFT level of theory.

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24

Yaroshenko, Nicolay S., Lyudmila O. Kostjukova, and Victor V. Kostjukov. "Excited states of six oxazine 1 conformers in aqueous solution: TD-DFT/DFT study." Journal of Molecular Liquids 341 (November 2021): 117456. http://dx.doi.org/10.1016/j.molliq.2021.117456.

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25

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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26

Agnihotri, Neha, and Ronald P. Steer. "TD-DFT calculations of the excited states of metalloporphyrins relevant to organic solar photovoltaic cells." Journal of Porphyrins and Phthalocyanines 18, no. 06 (2014): 475–92. http://dx.doi.org/10.1142/s1088424614500230.

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The molecular orbital energies and symmetries, electronic state energies and symmetries, and orbital compositions and oscillator strengths for one-photon radiative transitions up to an energy of 4 eV have been calculated by DFT and TD-DFT methods for 15 d0 and d10 metalloporphyrins. Data for both singlet and triplet excited states are reported and used to identify potential candidates for use as photon upconverters by homomolecular triplet–triplet annihilation.

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27

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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28

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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29

Kostjukov, V., S. Leontieva, E. Savchenko, K. Rybakova, and D. Voronin. "PHOTOEXCITATION OF NILE BLUE DYE IN AQUEOUS SOLUTION: TD-DFT STUDY." Russian Journal of Biological Physics and Chemisrty 7, no. 2 (2022): 209–21. http://dx.doi.org/10.29039/rusjbpc.2022.0505.

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The vibronic absorption spectra of Nile blue (NB) oxazine dye in an aqueous solution using 13 hybrid functionals, the 6-31++G(d,p) basis set, and the IEFPCM solvent model were calculated. It turned out that the O3LYP functional provided the best agreement with the experiment. Various parameters of the NB cation in the ground and excited states (IR spectra, atomic charges, dipole moments, and transition moment) were obtained. Maps of the distribution of electron density and electrostatic potential have been built. The influence of four strong hydrogen bonds of the dye with water molecules on th

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30

Breza, Martin. "Pseudo-Jahn-Teller effect in deprotonated dimethyl amino phenyl substituted phthalocyanine." Journal of Physics: Conference Series 2769, no. 1 (2024): 012006. http://dx.doi.org/10.1088/1742-6596/2769/1/012006.

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Abstract Geometries of dimethyl amino phenyl substituted phtalocyanine deprotonated at two nitrogen atoms [dmaphPc]q, q = -2, -1 and 0, were optimized within the D4h symmetry group and its subgroups. Their excited states were evaluated using the TD-DFT treatment. Using an epikernel principle method based on the symmetries of the imaginary vibrations of the optimized geometries and the symmetries of the corresponding excited states, the symmetry descent paths D4h → D4 for [dmaphPc]2-, D4h → D2 for [dmaphPc]−, and D4h → C2 for [dmaphPc]0 were explained as a consequence of the pseudo-Jahn-Teller

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31

Ramu, Y. L., K. Jagadeesha, and M. Ramegowda. "Theoretical Insights into the Intermolecular Hydrogen Bond Effect on ESIHT Process in 2′-Hydroxychalcone: A Combined DFT/TDDFT Study." Asian Journal of Chemistry 34, no. 4 (2022): 849–56. http://dx.doi.org/10.14233/ajchem.2022.23571.

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Present computational study lighting up the ground and excited states properties of 2′-hydroxychalcone (2′-HC) and 2′-HC + (H2O)2-[2′-HCH] molecules by employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Furthermore, micro-solvation, hydrogen bond dynamics and natural charge analysis studies have been done for both molecules at ground/excited states by using effective fragment potential (EFP1)/natural bond orbital (NBO) methods at 6-31G(d,p)/B3LYP level. The excited state intra-molecular hydrogen atom transfer (ESIHT) mechanism of 2′-HC was investig

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32

Yang, S. Y., Y. H. Kan, G. C. Yang, Z. M. Su, and L. Zhao. "TD-DFT investigation on the low-lying excited states of spiro-bithiophene." Chemical Physics Letters 429, no. 1-3 (2006): 180–84. http://dx.doi.org/10.1016/j.cplett.2006.07.078.

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33

Mai, Sebastian, Hugo Gattuso, Maria Fumanal, et al. "Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects." Phys. Chem. Chem. Phys. 19, no. 40 (2017): 27240–50. http://dx.doi.org/10.1039/c7cp05126c.

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34

Elroby, Shaaban A., Osman I. Osman, Abdesslem Jedidi, Walid I. Hassan, Saadullah G. Aziz, and Rifaat Hilal. "A TD‐DFT/DFT study on the ESIPT and photophysical properties of symmetrical 2‐hydroxybenzilidene1,3‐diamines derivatives." Vietnam Journal of Chemistry 61, no. 5 (2023): 612–20. http://dx.doi.org/10.1002/vjch.202300108.

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AbstractDensity functional theory (DFT) and Time dependent density functional theory (TD‐DFT) methods are used to simulate the photoexcitation and emission of the symmetrical 2‐hydroxybenzilidene1,3‐diamine (HBDA) Schiff base and some of its derivatives in the gas phase and solution. Our aim here is to explore the details of Excited‐State Intramolecular Proton Transfer (ESIPT) which underlies the activity of HBDA molecules as fluorescent probes. The structures of HBDA in S0 and the S1 states are optimized utilizing the DFT and TD‐DFT methods, respectively. Geometric configurations, electronic

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35

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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36

Huix-Rotllant, Miquel. "Photochemistry of Thymine in Protic Polar Nanomeric Droplets Using Electrostatic Embeding TD-DFT/MM." Molecules 26, no. 19 (2021): 6021. http://dx.doi.org/10.3390/molecules26196021.

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Thymine photochemistry is important for understanding DNA photodamage. In the gas phase, thymine undergoes a fast non-radiative decay from S2 to S1. In the S1 state, it gets trapped for several picoseconds until returning to the ground-state S0. Here, we explore the electrostatic effects of nanomeric droplets of methanol and water on the excited states of thymine. For this purpose, we develop and implement an electrostatic embedding TD-DFT/MM method based on a QM/MM coupling defined through electrostatic potential fitting charges. We show that both in methanol and water, the mechanism is simil

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37

Hidalgo, Manuel Alberto Flores, Diana Barraza Jiménez, and Daniel Glossman-Mitnik. "Excited states analysis of sulfur substitutional impurities on (ZnO)6 clusters using DFT and TD-DFT." Journal of Molecular Structure: THEOCHEM 957, no. 1-3 (2010): 100–107. http://dx.doi.org/10.1016/j.theochem.2010.07.016.

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38

Kostjukov, Victor V. "Vibronic absorption spectra and excited states of acridine red dye in aqueous solution: TD-DFT/DFT study." Zeitschrift für Naturforschung A 77, no. 3 (2021): 207–15. http://dx.doi.org/10.1515/zna-2021-0270.

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Abstract The vibronic absorption spectra of acridine red (AR) xanthene dye in an aqueous solution using 40 hybrid functionals, the 6-31++G(d,p) basis set, and the IEFPCM solvent model were calculated. It turned out that the O3LYP functional provided the best agreement with the experiment in the positions of the main maximum and the short-wavelength subband (shoulder). The calculations showed that this shoulder is vibronic. At the same time, the shoulder intensity in the calculated spectrum turned out to be lower than in the experimental one. Apparently, insignificant dimerization, which occurs

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39

Gao, Yu, Shitong Zhang, Yuyu Pan, et al. "Hybridization and de-hybridization between the locally-excited (LE) state and the charge-transfer (CT) state: a combined experimental and theoretical study." Physical Chemistry Chemical Physics 18, no. 35 (2016): 24176–84. http://dx.doi.org/10.1039/c6cp02778d.

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40

Cole-Filipiak, Neil C., Jan Troß, Paul Schrader, Laura M. McCaslin, and Krupa Ramasesha. "Ultrafast infrared transient absorption spectroscopy of gas-phase Ni(CO)₄ photodissociation at 261 nm." Journal of Chemical Physics 156, no. 14 (2022): 144306. http://dx.doi.org/10.1063/5.0080844.

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We employ ultrafast mid-infrared transient absorption spectroscopy to probe the rapid loss of carbonyl ligands from gas-phase nickel tetracarbonyl following ultraviolet photoexcitation at 261 nm. Here, nickel tetracarbonyl undergoes prompt dissociation to produce nickel tricarbonyl in a singlet excited state; this electronically excited tricarbonyl loses another CO group over tens of picoseconds. Our results also suggest the presence of a parallel, concerted dissociation mechanism to produce nickel dicarbonyl in a triplet excited state, which likely dissociates to nickel monocarbonyl. Mechanis

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41

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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Suo, Bingbing, Kaiyuan Shen, Zhendong Li, and Wenjian Liu. "Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds." Journal of Physical Chemistry A 121, no. 20 (2017): 3929–42. http://dx.doi.org/10.1021/acs.jpca.7b00752.

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Perrier, Aurélie, François Maurel, and Denis Jacquemin. "Nature of the excited states in large photochromic dimers: A TD-DFT examination." Chemical Physics Letters 509, no. 4-6 (2011): 129–33. http://dx.doi.org/10.1016/j.cplett.2011.04.074.

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Kostjukov, V., S. Leontieva, E. Savchenko, K. Rybakova, and D. Voronin. "TD-DFT STUDY OF TOLUIDINE BLUE O IN AQUEOUS SOLUTION: VIBRONIC TRANSITIONS AND ELECTRONIC PROPERTIES." Russian Journal of Biological Physics and Chemisrty 7, no. 3 (2022): 399–407. http://dx.doi.org/10.29039/rusjbpc.2022.0534.

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The vibronic absorption spectrum of Toluidine blue O (TBO) dye in an aqueous solution was calculated using the time-dependent density functional theory (TD-DFT). The calculations were performed using all hybrid functionals supported by Gaussian16 software and 6-31++G(d,p) basis set with IEFPCM and SMD solvent models. The IEFPCM gave underestimated values of λmax in comparison with the experiment, what is a manifestation of the TD-DFT "cyanine failure". However, the SMD made it possible to obtain good agreement between calculated and experimental spectra. The best fit was achieved using the X3L

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45

Green, James A., Martha Yaghoubi Jouybari, Daniel Aranda, Roberto Improta, and Fabrizio Santoro. "Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases." Molecules 26, no. 6 (2021): 1743. http://dx.doi.org/10.3390/molecules26061743.

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We have recently proposed a protocol for Quantum Dynamics (QD) calculations, which is based on a parameterisation of Linear Vibronic Coupling (LVC) Hamiltonians with Time Dependent (TD) Density Functional Theory (TD-DFT), and exploits the latest developments in multiconfigurational TD-Hartree methods for an effective wave packet propagation. In this contribution we explore the potentialities of this approach to compute nonadiabatic vibronic spectra and ultrafast dynamics, by applying it to the five nucleobases present in DNA and RNA. For all of them we computed the absorption spectra and the d

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Stoyanov, Stanislav R., Cindy-Xing Yin, Murray R. Gray, Jeffrey M. Stryker, Sergey Gusarov, and Andriy Kovalenko. "Density functional theory investigation of the effect of axial coordination and annelation on the absorption spectroscopy of nickel(II) and vanadyl porphyrins relevant to bitumen and crude oils." Canadian Journal of Chemistry 91, no. 9 (2013): 872–78. http://dx.doi.org/10.1139/cjc-2012-0532.

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The vanadium and nickel components in heavy oils and bitumen are important impurities in catalytic processing and form aggregates with other asphaltene components. Metalloporphyrins are commonly analyzed using the characteristic Soret band in the UV–vis absorption spectrum. However, the Soret band of metalloporphyrins in petroleum is broadened and weaker than expected based on the concentration of Ni and V in heavy oils and the extinction coefficients of isolated porphyrins. We hypothesize that the low intensity and broadening of the Soret band could be due to axial coordination of the metal c

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Riffet, Vanessa, Denis Jacquemin, Emilie Cauët, and Gilles Frison. "Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals." Journal of Chemical Theory and Computation 10, no. 8 (2014): 3308–18. http://dx.doi.org/10.1021/ct5004912.

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Łapiński, Andrzej, and Alina T. Dubis. "A DFT/TD-DFT study for the ground and excited states of peramine and some pyrrolopyrazinone compounds." Journal of Physical Organic Chemistry 22, no. 11 (2009): 1058–64. http://dx.doi.org/10.1002/poc.1558.

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Shayan, Kolsoom, and Alireza Nowroozi. "DFT and TD-DFT study of the enol and thiol tautomers of 3-thioxopropanal in the ground and first singlet excited states." Journal of Theoretical and Computational Chemistry 16, no. 04 (2017): 1750034. http://dx.doi.org/10.1142/s0219633617500341.

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In the first part of this paper, a comprehensive theoretical study of molecular structure, stability, intramolecular hydrogen bond (IMHB) and [Formula: see text]-electron delocalization ([Formula: see text]-ED) of the enol and thiol tautomers of 3-thioxopropanal (TPA) in the ground state is performed. In this regard, all of the plausible conformations of TPA at M06-2X/6-311[Formula: see text]G(d,p) are optimized and a variety of theoretical levels are employed to identify the global minimum. Our calculations show that E1 is the most stable form that is in contrast to the results of Gonzalez et

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Soto, J. R., B. Molina, and J. J. Castro. "Strong Pseudo Jahn–Teller Effect on the Single Hexagonal Unit of Germanene." MRS Advances 1, no. 22 (2016): 1591–96. http://dx.doi.org/10.1557/adv.2016.14.

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ABSTRACTGermanene, the 2D graphene-like Ge nanosheet, has been recently the subject of many theoretical studies and experimental attempts to synthesize it on Ag(111), Au(111) and Pt(111) surfaces. The experimental and theoretical evidences of germanene show a 2D continuous honeycomb layer with a buckled conformation. Density functional theory (DFT) calculations have predicted a larger buckling for germanene than silicene whose origin is also associated with a pseudo Jahn–Teller (PJT) effect. In this work we show that despite the fact that both, silicene and germanene possess a buckled conforma

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